Data S2 - Summary of designs uploaded to the COVID Moonshot platform,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CID (canonical),CID_group,SMILES,new_smiles,clean_creator,internal,ORDERED,MADE,ASSAYED,in_fragalysis,description,IC50,pIC50,fragments,xcode,xcode,Structure ID,site_name,pdb_entry,series,purchasable,purchasable,SAScore,postera_SAScore,postera_minNumSteps,submission_date,inferred_submission_date,order_date,shipment_date,quarter (shipment),quarter (submission),initial_screen,N_creator_submission,N_submission_group,N_chars,N_words,N_words_cutoff,classified_method,flesch,dale_chall,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-3c79be55-1,ANT-DIA-3c79be55,N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Nitrile of X0305 seems to be key and superimpose well with nitrile of x1249 x0434, x0678, x0830 have a similar binding mode and incorporating nitrile/ethylamine to the structure seems interesting. x0072 and x0387 could maybe merge with the x0434 via a heterocycle, and explore two pockets Nitrile and isosters should be tested",,,"x0072,x0305,x0387,x0434,x0678,x0830,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,2.130996962,0.08492845,0,,16/03/2020,,,-1,2,FALSE,20,5,333,53,53,MANUAL,18.99148148,12.88627778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-3c79be55-2,ANT-DIA-3c79be55,N#Cc1ccccc1NC(=O)Cc1cccnc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Nitrile of X0305 seems to be key and superimpose well with nitrile of x1249 x0434, x0678, x0830 have a similar binding mode and incorporating nitrile/ethylamine to the structure seems interesting. x0072 and x0387 could maybe merge with the x0434 via a heterocycle, and explore two pockets Nitrile and isosters should be tested",,,"x0072,x0305,x0387,x0434,x0678,x0830,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,1.823979627,0,0,,16/03/2020,,,-1,2,FALSE,20,5,333,53,53,MANUAL,18.99148148,12.88627778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-3c79be55-3,ANT-DIA-3c79be55,CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Nitrile of X0305 seems to be key and superimpose well with nitrile of x1249 x0434, x0678, x0830 have a similar binding mode and incorporating nitrile/ethylamine to the structure seems interesting. x0072 and x0387 could maybe merge with the x0434 via a heterocycle, and explore two pockets Nitrile and isosters should be tested",,,"x0072,x0305,x0387,x0434,x0678,x0830,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.365742503,0.15191408,1,,16/03/2020,,,-1,2,FALSE,20,5,333,53,53,MANUAL,18.99148148,12.88627778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-3c79be55-4,ANT-DIA-3c79be55,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1,,Anthony Aimon,TRUE,TRUE,TRUE,FALSE,FALSE,"Nitrile of X0305 seems to be key and superimpose well with nitrile of x1249 x0434, x0678, x0830 have a similar binding mode and incorporating nitrile/ethylamine to the structure seems interesting. x0072 and x0387 could maybe merge with the x0434 via a heterocycle, and explore two pockets Nitrile and isosters should be tested",,,"x0072,x0305,x0387,x0434,x0678,x0830,x1249",,,,,,,TRUE,TRUE,2.181298871,0,0,,16/03/2020,31/03/2020,09/04/2020,2,2,FALSE,20,5,333,53,53,MANUAL,18.99148148,12.88627778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-3c79be55-5,ANT-DIA-3c79be55,O=C(Nc1cccnc1)c1ccc(N2CCC(O)CC2)o1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Nitrile of X0305 seems to be key and superimpose well with nitrile of x1249 x0434, x0678, x0830 have a similar binding mode and incorporating nitrile/ethylamine to the structure seems interesting. x0072 and x0387 could maybe merge with the x0434 via a heterocycle, and explore two pockets Nitrile and isosters should be tested",,,"x0072,x0305,x0387,x0434,x0678,x0830,x1249",,,,,,,FALSE,FALSE,2.332926092,0.07783598,0,,16/03/2020,,,-1,2,FALSE,20,5,333,53,53,MANUAL,18.99148148,12.88627778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-8,ANT-DIA-b7f58f21,CCNc1ccc(C#N)cc1CCNS(C)(=O)=O,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits. work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0104,x0072,x0305,x1249,x0748,x0387",,,,,,,FALSE,FALSE,2.346017938,0.11378125,1,,16/03/2020,,,-1,2,FALSE,12,10,455,182,182,MANUAL_POSSIBLY,64.55755556,27.03866667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-2,ROB-UNI-b2e39629,CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.641831384,0.17594609,2,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-3,ROB-UNI-b2e39629,CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.856473275,0.29162663,3,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-4,ROB-UNI-b2e39629,CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits. By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0107,x0104,x0434,x0072,x0161,x0305,x0691,x0689,x1249,x0748",,,,,,,FALSE,FALSE,2.525403509,0.1807857,2,,16/03/2020,,,-1,2,FALSE,12,12,1125,465,465,MANUAL_POSSIBLY,173.2697425,41.42192403,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-5,ROB-UNI-b2e39629,CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.752581602,0.3382151,3,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-6,ROB-UNI-b2e39629,CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.946542582,0.31621146,3,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-7,ROB-UNI-b2e39629,CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,3.108231855,0.49496102,5,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-8,ROB-UNI-b2e39629,CCn1cc(CCNC(C)=O)c2cc(C#N)cc(C(C)NC(C)=O)c21,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,3.190275348,0.55191255,,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-9,ROB-UNI-b2e39629,CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(Cl)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.491132105,0.18081884,2,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-10,ROB-UNI-b2e39629,CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.6347703,0.17935574,2,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-11,ROB-UNI-b2e39629,CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.272442569,0.08961175,1,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-b2e39629-12,ROB-UNI-b2e39629,CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12,,Robert Quinlan,FALSE,FALSE,FALSE,FALSE,FALSE,"From fragalysis, observation of overlap of functionalities from the fragment hits",,,"x0072,x0104,x0305,x0748,x1249",,,,,,,FALSE,FALSE,2.414547785,0.16160247,2,,16/03/2020,,,-1,2,FALSE,12,12,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-1,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,2.120923318,0,0,,16/03/2020,31/03/2020,09/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-2,DAR-DIA-23aa0b97,N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.393399736,0,0,,16/03/2020,31/03/2020,26/05/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-3,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.114251508,0.0973401,1,,16/03/2020,31/03/2020,,-1,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-4,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Cc2cccnc2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,1.812162467,0,0,,16/03/2020,,,-1,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-5,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Nc2cccnc2)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,"Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995. Combining fragments X0305 and X0434 by eye. The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores. Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0104,x0434,x0305,x0678,x1249,x1093,x0995",,,,,,3-aminopyridine-like,TRUE,TRUE,1.836198858,0,0,,16/03/2020,31/03/2020,09/04/2020,2,2,FALSE,837,26,1845,746,,MANUAL_POSSIBLY,267.1367602,53.7282986,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-6,DAR-DIA-23aa0b97,N#Cc1cncc(NC(=O)Cc2cccnc2)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,TRUE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",x10178,x10178,x10178,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.131798266,0,0,,16/03/2020,31/03/2020,26/05/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-7,DAR-DIA-23aa0b97,N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.422048944,0.11289144,1,,16/03/2020,31/03/2020,,-1,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-8,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,54.3,4.26520017,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.134805354,0,0,16/03/2020,16/03/2020,31/03/2020,27/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-9,DAR-DIA-23aa0b97,N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.44260279,0.110465825,1,,16/03/2020,,,-1,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-10,DAR-DIA-23aa0b97,N#Cc1cncc(NC(=O)Nc2c[nH]c3ncccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.485263293,0.08697989,1,,16/03/2020,,,-1,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-11,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Nc2c[nH]c3ncccc23)c1,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,63.6,4.196542884,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.212786874,0,0,16/03/2020,16/03/2020,31/03/2020,27/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-12,DAR-DIA-23aa0b97,O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,1.966402268,0,0,,16/03/2020,31/03/2020,09/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-13,DAR-DIA-23aa0b97,Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,TRUE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",x2964,x2964,x2964,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,1.967758412,0,0,,16/03/2020,31/03/2020,27/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-14,DAR-DIA-23aa0b97,O=C(Nc1cccnc1)Nc1cccc(Cl)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,TRUE,"Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995. Combining fragments X0305 and X0434 by eye. These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds. Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,"x0991,x0104,x0434,x0305,x0678,x1249,x0387,x1093,x0995",x10996,x10996,x10996,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.647237068,0,0,,16/03/2020,17/05/2020,01/06/2020,3,2,FALSE,837,26,2297,930,,MANUAL_POSSIBLY,333.6393694,62.4577527,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-15,DAR-DIA-23aa0b97,O=C(Nc1cccnc1)Nc1cncc(Cl)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.009277257,0.053385872,0,,16/03/2020,31/03/2020,27/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-16,DAR-DIA-23aa0b97,O=C(Cc1cncc(Cl)c1)Nc1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,1.993136598,0.08656338,1,,16/03/2020,,,-1,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-17,DAR-DIA-23aa0b97,N#Cc1cncc(CC(=O)Nc2cccnc2)c1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,TRUE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",x2569,x2569,x2569,Aminopyridine-like,5RGW,3-aminopyridine-like,FALSE,FALSE,2.146283473,0,0,,16/03/2020,31/03/2020,17/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-18,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Cc2cncc3ncccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,,,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.166717828,0.1657069,2,,16/03/2020,,,-1,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-19,DAR-DIA-23aa0b97,N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,26.7,4.573488739,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,2.001924799,0,0,16/03/2020,16/03/2020,31/03/2020,17/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23aa0b97-20,DAR-DIA-23aa0b97,O=C(Cc1cncc2ccccc12)Nc1ccccc1,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,TRUE,Introduction of aromatic ring with nitrile/chloro substituent at one end of molecule following overlay of x0305/x1249/104 with x0434/x0678/x1093/x0995,57.6,4.239577517,"x0104,x0305,x0434,x0678,x0995,x1093,x1249",x2563,x2563,x2563,Isoquinoline,5RGV,3-aminopyridine-like,TRUE,TRUE,1.720771336,0,0,16/03/2020,16/03/2020,31/03/2020,17/04/2020,2,2,FALSE,837,26,152,24,24,MANUAL_POSSIBLY,49.374,19.3105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-1,DAR-DIA-03336633,O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging of x0434/x0678 and x1093 with x0540 and analogues. Design carried out my eye looking at merging and linking fragments. Designs include linking of fragments 0072 with 0104; 0107 with 0434, 0434 with 0540, 1493 with 1040, 1375 with 0107.",,,"x1375,x0107,x0540,x0104,x1493,x0434,x0072,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.151118239,0.14988963,1,,16/03/2020,,,-1,2,FALSE,837,16,499,196,196,MANUAL_POSSIBLY,60.37414201,26.96801243,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-2,DAR-DIA-03336633,O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.171605481,0.16826843,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-3,DAR-DIA-03336633,O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.247417119,0.14639744,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-4,DAR-DIA-03336633,N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.366138224,0.16109107,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-5,DAR-DIA-03336633,O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.329326682,0.17079721,2,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-6,DAR-DIA-03336633,CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.320602284,0.14114548,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-7,DAR-DIA-03336633,O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.135598727,0.16472045,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-8,DAR-DIA-03336633,CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.168949425,0.14367096,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-9,DAR-DIA-03336633,O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.097107461,0.16020249,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-10,DAR-DIA-03336633,O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.164131609,0.15693514,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-11,DAR-DIA-03336633,O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.113216322,0.15050592,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-12,DAR-DIA-03336633,CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.546228658,0.17000376,2,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-13,DAR-DIA-03336633,O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)NC3CCCCC3)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.350771347,0.16842598,2,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-14,DAR-DIA-03336633,O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.277241503,0.16807516,2,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-03336633-15,DAR-DIA-03336633,NCCc1ccncc1CC(=O)Nc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0434/x0678 and x1093 with x0540 and analogues,,,"x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,1.978289223,0.13724054,1,,16/03/2020,,,-1,2,FALSE,837,16,59,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-1,DAR-DIA-842b4336,O=C(Nc1cccnc1)Nc1ccsc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.071513538,0,0,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-2,DAR-DIA-842b4336,Cn1cc(NC(=O)Nc2cccnc2)cn1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.041098308,0,0,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-3,DAR-DIA-842b4336,Cc1ccc(NC(=O)Nc2cccnc2)s1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,TRUE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",x2608,x2608,x2608,Aminopyridine-like,5RH0,3-aminopyridine-like,TRUE,TRUE,2.190814362,0,0,,16/03/2020,31/03/2020,17/04/2020,2,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-4,DAR-DIA-842b4336,O=C(Nc1cccnc1)Nc1ccc(Cl)s1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.202995967,0,0,,16/03/2020,31/03/2020,17/04/2020,2,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-5,DAR-DIA-842b4336,N#Cc1ccc(NC(=O)Nc2cccnc2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.490823882,0.08301678,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-6,DAR-DIA-842b4336,N#Cc1coc(NC(=O)Nc2cccnc2)n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.698459674,0.08457525,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-7,DAR-DIA-842b4336,Cc1coc(NC(=O)Nc2cccnc2)n1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.416226736,0,0,,16/03/2020,31/03/2020,17/04/2020,2,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-8,DAR-DIA-842b4336,O=C(Nc1cccnc1)Nc1nc(Cl)co1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.601470214,0.1695759,2,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-9,DAR-DIA-842b4336,N#Cc1ccc(NC(=O)Nc2cccnc2)o1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.63155732,0.091174394,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-10,DAR-DIA-842b4336,O=C(Cc1ccsc1)Nc1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.948839762,0,0,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-11,DAR-DIA-842b4336,Cn1cc(CC(=O)Nc2cccnc2)cn1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.031472221,0,0,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-12,DAR-DIA-842b4336,Cc1ccc(CC(=O)Nc2cccnc2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.984723392,0,0,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-13,DAR-DIA-842b4336,O=C(Cc1ccc(Cl)s1)Nc1cccnc1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,TRUE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",x2643,x2643,x2643,Aminopyridine-like,5RH1,3-aminopyridine-like,TRUE,TRUE,1.999126402,0,0,,16/03/2020,31/03/2020,09/04/2020,2,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-14,DAR-DIA-842b4336,N#Cc1ccc(CC(=O)Nc2cccnc2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.283312422,0.088183954,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-15,DAR-DIA-842b4336,N#Cc1cnc(CC(=O)Nc2cccnc2)o1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.654426079,0.17247683,2,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-16,DAR-DIA-842b4336,Cc1cnc(CC(=O)Nc2cccnc2)o1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.313331753,0,0,,16/03/2020,31/03/2020,27/04/2020,2,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-17,DAR-DIA-842b4336,O=C(Cc1cc2cccnc2[nH]1)Nc1ccc(Cl)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.593486426,0.114343844,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-18,DAR-DIA-842b4336,Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.583298174,0.11409848,1,,16/03/2020,31/03/2020,10/06/2020,3,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-19,DAR-DIA-842b4336,N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.825940464,0.11398013,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-20,DAR-DIA-842b4336,N#Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,3.010130119,0.11457563,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-21,DAR-DIA-842b4336,Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.746259853,0.11410998,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-22,DAR-DIA-842b4336,O=C(Cc1cc2cccnc2[nH]1)Nc1ncc(Cl)o1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.885365867,0.18304835,2,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-23,DAR-DIA-842b4336,Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.450256776,0.11383629,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-842b4336-24,DAR-DIA-842b4336,O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of ring systems of x0434/x0678/x1093 based on other hits.,,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.48220875,0.11406089,1,,16/03/2020,,,-1,2,FALSE,837,24,72,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-1,DAR-DIA-fc970077,O=C1N(c2ccccc2)CCN1c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.976489737,0.081021324,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-2,DAR-DIA-fc970077,O=C1NC(c2cccnc2)CCN1c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,,FALSE,FALSE,2.656549267,0.24777685,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-3,DAR-DIA-fc970077,O=c1n(-c2ccccc2)ccn1-c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,,FALSE,FALSE,2.133452872,0.08054756,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-4,DAR-DIA-fc970077,O=C1CC(c2cccnc2)CCN1c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,,FALSE,FALSE,2.368324267,0.23071094,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-5,DAR-DIA-fc970077,O=C1CN(c2cccnc2)CCN1c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,,FALSE,FALSE,1.960755812,0.081613496,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-6,DAR-DIA-fc970077,O=C1N(c2ccccc2)CCCN1c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.979836306,0.08358273,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-7,DAR-DIA-fc970077,O=C1C(c2ccccc2)CCCN1c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.502152289,0.15204826,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-8,DAR-DIA-fc970077,O=C1C(c2ccccc2)OCCN1c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.696962729,0.22259468,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-9,DAR-DIA-fc970077,CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.139764328,0.076874204,0,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-10,DAR-DIA-fc970077,O=C1N(c2ccccc2)CCCCN1c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.96675882,0.082112335,0,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-11,DAR-DIA-fc970077,O=C1CN(c2ccccc2)CCCN1c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,,FALSE,FALSE,1.994277464,0.083773464,1,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-12,DAR-DIA-fc970077,O=C1C(c2ccccc2)C=CCN1c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.857892124,0.24309464,2,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fc970077-14,DAR-DIA-fc970077,O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclisation of urea in x0434.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.091860162,0.07460775,0,,16/03/2020,,,-1,2,FALSE,837,13,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-1,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.342453886,0.76736754,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-2,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.396757182,0.46973652,3,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-3,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.525420919,0.5048955,4,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-4,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.424631215,0.49150854,3,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-5,DAR-DIA-43a5904b,NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.638115146,0.4547841,3,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-6,DAR-DIA-43a5904b,NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.638115146,0.4547841,3,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-7,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(Cc2ccccc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.126080259,0.5948233,4,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-8,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(Cc2cncs2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.744437665,0.7747941,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-9,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(Cc2cnco2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.786769973,0.7691855,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-10,DAR-DIA-43a5904b,NC(=O)[C@H]1CC(CC2CC2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.458361682,0.5727156,5,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-11,DAR-DIA-43a5904b,Cn1cc(CC2=C[C@@H](c3cccc(Cl)c3)[C@@H](C(N)=O)C2)cn1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.564094474,0.6358786,4,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-12,DAR-DIA-43a5904b,NCCCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.366211604,0.739019,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-13,DAR-DIA-43a5904b,NCCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.393259512,0.7389813,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-14,DAR-DIA-43a5904b,CC(C)CCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.353864482,0.7181608,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-15,DAR-DIA-43a5904b,O=C(NCCN1CCCCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.341549092,0.73754776,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-16,DAR-DIA-43a5904b,O=C(NCCN1CCOCC1)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.393074092,0.7376126,4,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-43a5904b-17,DAR-DIA-43a5904b,CN1CCN(CCNC(=O)[C@H]2CC(Cc3cccnc3)=C[C@H]2c2cccc(Cl)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Expansion of fragment from x0874.,,,x0874,,,,,,,FALSE,FALSE,3.396873133,0.73644215,,,16/03/2020,,,-1,2,FALSE,837,17,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-eb7b662f-2,WAR-XCH-eb7b662f,N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1,,Warren Thompson,TRUE,TRUE,TRUE,TRUE,FALSE,Combining fragments X0305 and X0434 by eye.,99,4.004364805,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.052797661,0.08234595,1,17/03/2020,17/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,5,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-eb7b662f-3,WAR-XCH-eb7b662f,O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,Combining fragments X0305 and X0434 by eye.,,,"x0305,x0434",,,,,,3-aminopyridine-like,TRUE,TRUE,1.857217236,0,0,,17/03/2020,,,-1,2,FALSE,236,5,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-eb7b662f-4,WAR-XCH-eb7b662f,O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,Combining fragments X0305 and X0434 by eye.,,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,1.999026286,0,0,,17/03/2020,31/03/2020,21/07/2020,3,2,FALSE,236,5,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-eb7b662f-5,WAR-XCH-eb7b662f,Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,Combining fragments X0305 and X0434 by eye.,,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,1.877712259,0.08282111,1,,17/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,5,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-eb7b662f-6,WAR-XCH-eb7b662f,Cc1cccc(NC(=O)Nc2cccnc2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,Combining fragments X0305 and X0434 by eye.,,,"x0305,x0434",,,,,,3-aminopyridine-like,TRUE,TRUE,1.624868466,0,0,,17/03/2020,,,-1,2,FALSE,236,5,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-6eb0722e-1,WAR-XCH-6eb0722e,CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments X0072, X0305 and X0434",,,"x0072,x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.344421786,0.16077362,2,,17/03/2020,,,-1,2,FALSE,236,6,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-6eb0722e-2,WAR-XCH-6eb0722e,CS(=O)(=O)NCCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments X0072, X0305 and X0434",,,"x0072,x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.216214313,0.1626839,2,,17/03/2020,,,-1,2,FALSE,236,6,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-6eb0722e-3,WAR-XCH-6eb0722e,CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments X0072, X0305 and X0434",,,"x0072,x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.371758889,0.169313,2,,17/03/2020,,,-1,2,FALSE,236,6,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-6eb0722e-4,WAR-XCH-6eb0722e,CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments X0072, X0305 and X0434",,,"x0072,x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.183625686,0.14040816,1,,17/03/2020,,,-1,2,FALSE,236,6,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-6eb0722e-5,WAR-XCH-6eb0722e,Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments X0072, X0305 and X0434",,,"x0072,x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.174875743,0.13916638,1,,17/03/2020,,,-1,2,FALSE,236,6,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-6eb0722e-6,WAR-XCH-6eb0722e,Cc1ccc(CCCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments X0072, X0305 and X0434",,,"x0072,x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.207839368,0.13529061,1,,17/03/2020,,,-1,2,FALSE,236,6,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-045cfdc4-1,ANT-DIA-045cfdc4,CNC(=O)[C@H]1CCC[C@H]1c1ccsc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Mainly testing. easy derivatisation from the amide of the fragment hit x0874. SAR type with aliphatic/polar, phenyl and benzyl.",,,x0874,,,,,,,FALSE,FALSE,3.2063004,0.28882864,1,,17/03/2020,,,-1,2,FALSE,20,5,130,20,20,MANUAL_POSSIBLY,6.071666667,12.91975714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-045cfdc4-2,ANT-DIA-045cfdc4,COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Mainly testing. easy derivatisation from the amide of the fragment hit x0874. SAR type with aliphatic/polar, phenyl and benzyl.",,,x0874,,,,,,,FALSE,FALSE,3.068661789,0.2884135,1,,17/03/2020,,,-1,2,FALSE,20,5,130,20,20,MANUAL_POSSIBLY,6.071666667,12.91975714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-045cfdc4-3,ANT-DIA-045cfdc4,O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Mainly testing. easy derivatisation from the amide of the fragment hit x0874. SAR type with aliphatic/polar, phenyl and benzyl.",,,x0874,,,,,,,FALSE,FALSE,3.254053098,0.28531307,1,,17/03/2020,,,-1,2,FALSE,20,5,130,20,20,MANUAL_POSSIBLY,6.071666667,12.91975714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-045cfdc4-4,ANT-DIA-045cfdc4,O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Mainly testing. easy derivatisation from the amide of the fragment hit x0874. SAR type with aliphatic/polar, phenyl and benzyl.",,,x0874,,,,,,,FALSE,FALSE,3.027359045,0.281643,1,,17/03/2020,,,-1,2,FALSE,20,5,130,20,20,MANUAL_POSSIBLY,6.071666667,12.91975714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-045cfdc4-5,ANT-DIA-045cfdc4,O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"Mainly testing. easy derivatisation from the amide of the fragment hit x0874. SAR type with aliphatic/polar, phenyl and benzyl.",,,x0874,,,,,,,FALSE,FALSE,3.001314195,0.28392315,1,,17/03/2020,,,-1,2,FALSE,20,5,130,20,20,MANUAL_POSSIBLY,6.071666667,12.91975714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-1,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)CC1CCCCC1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.290322213,0.092657715,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-2,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)Cc1ccccc1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,1.97883805,0.09795787,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-3,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",4.22,5.374687549,"x0107,x0434,x0678,x0748,x0995,x1382",x11317,x11317,x11317,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.123568247,0,0,17/03/2020,17/03/2020,31/03/2020,05/08/2020,3,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-1,ALE-HEI-f28a35b5,Cc1ccncc1NC(=O)Nc1ccccc1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382. Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0434,x1382,x0395,x0967,x0678,x0991,x0748,x1093,x0995",,,,,,3-aminopyridine-like,TRUE,TRUE,1.654711166,0,0,,17/03/2020,31/03/2020,27/04/2020,2,2,FALSE,68,22,2875,1023,,MANUAL_POSSIBLY,375.4405411,68.15203948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-5,TRY-UNI-714a760b,Cc1ccncc1NC(=O)Cc1ccccc1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,TRUE,TRUE,1.628739737,0.05296112,0,,17/03/2020,31/03/2020,17/04/2020,2,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-6,TRY-UNI-714a760b,Cc1ccncc1NC(=O)Cc1cccc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",24.6,4.609064893,"x0107,x0434,x0678,x0748,x0995,x1382",x2646,x2646,x2646,Aminopyridine-like,5RH2,3-aminopyridine-like,TRUE,TRUE,1.790351173,0,0,17/03/2020,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-7,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)NC1CCCCC1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.286168367,0.092306875,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-8,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)Nc1ccccc1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.003790992,0.09593837,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-9,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.130235301,0.097960465,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-6,ALE-HEI-f28a35b5,Cc1ccncc1NC(=O)CC1CCCCC1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382. Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O. Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,"x0107,x0434,x1382,x0395,x0967,x0678,x0991,x0748,x1093,x0995",,,,,,3-aminopyridine-like,TRUE,TRUE,1.952937539,0,0,,17/03/2020,17/05/2020,,-1,2,FALSE,68,22,3475,1274,,MANUAL_POSSIBLY,468.9224116,80.26578103,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-7,ALE-HEI-f28a35b5,Cc1ccncc1NC(=O)NC1CCCCC1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382. Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0434,x1382,x0395,x0967,x0678,x0991,x0748,x1093,x0995",,,,,,3-aminopyridine-like,TRUE,TRUE,1.948614149,0,0,,17/03/2020,17/05/2020,,-1,2,FALSE,68,22,2875,1023,,MANUAL_POSSIBLY,375.4405411,68.15203948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-12,TRY-UNI-714a760b,Cc1ccncc1NC(=O)Nc1cccc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382. Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits",64.5,4.190440285,"x0107,x0434,x1382,x0678,x0748,x0995",x2908,x2908,x2908,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,1.797279679,0,0,17/03/2020,17/03/2020,31/03/2020,17/04/2020,2,2,FALSE,68,23,953,390,390,MANUAL_POSSIBLY,140.2050923,37.05835646,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-13,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.927812682,0.1716633,1,,17/03/2020,17/05/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-14,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)C(C)c1ccccc1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.59941065,0.1640802,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-15,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.724878726,0.1841227,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-16,TRY-UNI-714a760b,Cc1ccncc1NC(=O)C(C)C1CCCCC1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",x11044,x11044,x11044,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.609789085,0,0,,17/03/2020,31/03/2020,01/06/2020,3,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-17,TRY-UNI-714a760b,Cc1ccncc1NC(=O)C(C)c1ccccc1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382. by eye, x2643.",,,",x0107,x0434,x1382,x0678,x0748,x0995",,,,,,3-aminopyridine-like,TRUE,TRUE,2.268508542,0,0,,17/03/2020,17/05/2020,,-1,2,FALSE,68,23,723,287,287,MANUAL_POSSIBLY,100.2955474,31.86434526,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-18,TRY-UNI-714a760b,Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",26.2,4.581698709,"x0107,x0434,x0678,x0748,x0995,x1382",x2649,x2649,x2649,Aminopyridine-like,5RH3,3-aminopyridine-like,TRUE,TRUE,2.408746499,0,0,17/03/2020,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-19,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",16.1,4.793174124,"x0107,x0434,x0678,x0748,x0995,x1382",x11318,x11318,x11318,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.284372114,0.11331576,1,17/03/2020,17/03/2020,31/03/2020,05/08/2020,3,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-20,TRY-UNI-714a760b,Cc1ccncc1NC(=O)Cc1cccc(C#N)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",61.4,4.211831629,"x0107,x0434,x0678,x0748,x0995,x1382",x2572,x2572,x2572,Aminopyridine-like,5RGX,3-aminopyridine-like,TRUE,TRUE,1.97270279,0,0,17/03/2020,17/03/2020,31/03/2020,17/04/2020,2,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-21,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)C(C)c1cccc(C#N)c1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.881644835,0.17110983,1,,17/03/2020,31/03/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-22,TRY-UNI-714a760b,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",54.9,4.260427656,"x0107,x0434,x0678,x0748,x0995,x1382",x2912,x2912,x2912,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.585204031,0,0,17/03/2020,17/03/2020,31/03/2020,17/04/2020,2,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-23,TRY-UNI-714a760b,Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1,,Tryfon Zarganis,FALSE,TRUE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",,,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.285427883,0.13344187,1,,17/03/2020,17/05/2020,,-1,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-714a760b-24,TRY-UNI-714a760b,Cc1ccncc1NC(=O)Nc1cccc(C#N)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0107, x0434, x0678, x0748, x0995, x1382.",99,4.004364805,"x0107,x0434,x0678,x0748,x0995,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,1.973797661,0,0,17/03/2020,17/03/2020,31/03/2020,17/04/2020,2,2,FALSE,68,23,342,52,52,MANUAL,7.701603774,11.44388868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-1,TRY-UNI-1fd04853,CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382. 0107/0305 COMBO.",,,"x0107,x0104,x1382,x0195,x0161,x0305,x0678,x0387",,,,,,3-aminopyridine-like,FALSE,FALSE,2.500948419,0.16525225,2,,17/03/2020,,,-1,2,FALSE,68,13,745,295,295,MANUAL_POSSIBLY,101.8160432,32.07932878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-2,TRY-UNI-1fd04853,CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.505839238,0.13784775,1,,17/03/2020,,,-1,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-3,TRY-UNI-1fd04853,Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.678902566,0.16545,2,,17/03/2020,,,-1,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-4,TRY-UNI-1fd04853,NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,FALSE,FALSE,2.364447271,0.27128538,3,,17/03/2020,,,-1,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-5,TRY-UNI-1fd04853,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,TRUE,TRUE,2.017406294,0,0,,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-6,TRY-UNI-1fd04853,N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,TRUE,TRUE,2.169861338,0.054274403,0,,17/03/2020,,,-1,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-7,TRY-UNI-1fd04853,O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,TRUE,TRUE,1.964602511,0,0,,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-8,TRY-UNI-1fd04853,N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,TRUE,TRUE,2.124980328,0,0,,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-9,TRY-UNI-1fd04853,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,TRUE,TRUE,2.317672624,0,0,,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-10,TRY-UNI-1fd04853,N#Cc1ccnc(CNC(=O)Cc2c[nH]c3ncccc23)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,FALSE,FALSE,2.43106903,0,0,,17/03/2020,31/03/2020,20/05/2020,2,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-11,TRY-UNI-1fd04853,O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cn1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,TRUE,TRUE,2.25032811,0,0,,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-1fd04853-12,TRY-UNI-1fd04853,N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)nc1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x0104, x0161, x0195, x0305, x0387, x0678, x1382.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,,TRUE,TRUE,2.381586338,0,0,,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,68,13,351,53,53,MANUAL,7.458518519,11.61628519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-c6d65c11-1,PAU-WEI-c6d65c11,O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Surface analysis of x1380 in pymol shows that branching off the central piperidine ring could enable targeting of a pocket by a 2-phenylethyl substituent. Said pocket was also hit by x0072 and x0305 Important for automated synthesis planning: Electrophile needs to be installed last (disconnected first) due to stability issues. Stereobonds indicate relative stereochemistry. Own synthetic plan entails six steps from commercially available starting materials, can be discussed by email",,,"x0072,x0305,x1380",,,,,,,FALSE,FALSE,3.010966611,0.37205514,2,,17/03/2020,17/04/2020,,-1,2,FALSE,24,1,486,70,70,MANUAL_POSSIBLY,13.7578169,11.18873099,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-1,ANT-DIA-b7f58f21,CS(=O)(=O)NCCc1cccnc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,TRUE,TRUE,1.936951288,0,0,,17/03/2020,,,-1,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-2,ANT-DIA-b7f58f21,CS(=O)(=O)NCCc1cccc(O)c1,,Anthony Aimon,TRUE,TRUE,TRUE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,1.90546763,0,0,,17/03/2020,31/03/2020,17/04/2020,2,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-3,ANT-DIA-b7f58f21,CS(=O)(=O)NCCc1ccccc1O,,Anthony Aimon,TRUE,TRUE,TRUE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,TRUE,TRUE,1.917951031,0,0,,17/03/2020,31/03/2020,27/04/2020,2,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-4,ANT-DIA-b7f58f21,CC(=O)NCCc1ccccc1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,TRUE,TRUE,1.324361923,0,0,,17/03/2020,,,-1,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-5,ANT-DIA-b7f58f21,CS(=O)(=O)NCCc1cscn1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,TRUE,TRUE,2.511414289,0,0,,17/03/2020,,,-1,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-6,ANT-DIA-b7f58f21,CS(=O)(=O)NCCc1ccc2nc(N)sc2c1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.258906516,0.08533053,1,,17/03/2020,,,-1,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-7,ANT-DIA-b7f58f21,CS(=O)(=O)NCCc1ccc2ncsc2c1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.285240783,0.053349975,0,,17/03/2020,,,-1,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-b7f58f21-9,ANT-DIA-b7f58f21,CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1,,Anthony Aimon,TRUE,FALSE,FALSE,FALSE,FALSE,"work on non covalent fragments around cysteine 145. Idea is to interact with glutamine 189, met 165 and maybe go a bit deeper in the pocket",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.377325112,0.13677502,1,,17/03/2020,,,-1,2,FALSE,20,10,141,26,26,MANUAL_POSSIBLY,10.00444444,11.18546296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-UNK-b2d83456-1,PAT-UNK-b2d83456,CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1,,Patrick Killoran,FALSE,TRUE,TRUE,FALSE,FALSE,"combining fragments X0104 and X0692 by eye, trying to poke a hole.",,,"x0104,x0692",,,,,,,TRUE,TRUE,1.849512259,0,0,,17/03/2020,31/03/2020,09/04/2020,2,2,FALSE,17,6,68,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-UNK-b2d83456-2,PAT-UNK-b2d83456,CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,"combining fragments X0104 and X0692 by eye, trying to poke a hole.",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.128887405,0.08648134,1,,17/03/2020,,,-1,2,FALSE,17,6,68,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-UNK-b2d83456-3,PAT-UNK-b2d83456,CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,"combining fragments X0104 and X0692 by eye, trying to poke a hole.",,,"x0104,x0692",,,,,,,FALSE,FALSE,1.85265028,0.08491276,1,,17/03/2020,,,-1,2,FALSE,17,6,68,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-UNK-b2d83456-4,PAT-UNK-b2d83456,CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,"combining fragments X0104 and X0692 by eye, trying to poke a hole.",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.278374963,0.16902168,2,,17/03/2020,,,-1,2,FALSE,17,6,68,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-UNK-b2d83456-5,PAT-UNK-b2d83456,CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,"combining fragments X0104 and X0692 by eye, trying to poke a hole. x0104 + x0692/x0830.",,,"x0104,x0830,x0692",,,,,,,FALSE,FALSE,2.553932642,0.24626286,3,,17/03/2020,,,-1,2,FALSE,17,6,189,68,68,MANUAL_POSSIBLY,18.85266667,21.613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAR-INS-33b3c115-1,CAR-INS-33b3c115,O=C(C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1)c1c[nH]c2cnccc12,,Carlo Matera,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by your fragments and the structure of the anti-HIV1 drug Temsavir which bears very similar structural motifs How will you inform about the progress?,,,"x0691,x0770,x1093",,,,,,,FALSE,FALSE,2.344421775,0.17082044,1,,17/03/2020,,,-1,2,FALSE,4,4,159,25,25,MANUAL_POSSIBLY,14.01428571,12.9203,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAR-INS-33b3c115-2,CAR-INS-33b3c115,O=C(C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)c1c[nH]c2cnccc12,,Carlo Matera,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by your fragments and the structure of the anti-HIV1 drug Temsavir which bears very similar structural motifs How will you inform about the progress?,,,"x0691,x0770,x1093",,,,,,,FALSE,FALSE,2.337201006,0.1630582,1,,17/03/2020,,,-1,2,FALSE,4,4,159,25,25,MANUAL_POSSIBLY,14.01428571,12.9203,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAR-INS-33b3c115-3,CAR-INS-33b3c115,O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cnccc12,,Carlo Matera,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by your fragments and the structure of the anti-HIV1 drug Temsavir which bears very similar structural motifs How will you inform about the progress?,,,"x0691,x0770,x1093",,,,,,,FALSE,FALSE,2.23811827,0.15214892,1,,17/03/2020,,,-1,2,FALSE,4,4,159,25,25,MANUAL_POSSIBLY,14.01428571,12.9203,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAR-INS-33b3c115-4,CAR-INS-33b3c115,COc1cncc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,,Carlo Matera,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by your fragments and the structure of the anti-HIV1 drug Temsavir which bears very similar structural motifs How will you inform about the progress?,,,"x0691,x0770,x1093",,,,,,,FALSE,FALSE,2.410186145,0.17114773,2,,17/03/2020,,,-1,2,FALSE,4,4,159,25,25,MANUAL_POSSIBLY,14.01428571,12.9203,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-36e12f95-1,NIM-UNI-36e12f95,CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the urea and piperazine series of fragments and combined them to create bicyclic scaffolds. The scaffolds with the saturated N-cyclic rings would be hard to make, but maintain the piperazine core. I've kept the N free for analogue synthesis to alkylate. The aromatic scaffolds would be much easier to synthesise and much more amenable to analogue synthesis and SAR studies. I've attached a bromide where cross-coupling could be used to attach aromatic groups to maintain the 'aromatic wheel' and probe that pocket further I think the scaffolds where I've changed the piperazine ring could be more promising. The nitrogens on the ring don't seem to be involved in H-bonding so I don't think a lot will be lost by removing them. Also, I think making the bicyclic system planar is better for maintaining the conformation needed for the urea",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,3.765004014,0.32315752,2,,17/03/2020,,,-1,2,FALSE,198,5,851,147,147,MANUAL,11.23124748,9.868939034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-36e12f95-2,NIM-UNI-36e12f95,CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21,,Nimesh Mistry,FALSE,TRUE,FALSE,FALSE,FALSE,"I looked at the urea and piperazine series of fragments and combined them to create bicyclic scaffolds. The scaffolds with the saturated N-cyclic rings would be hard to make, but maintain the piperazine core. I've kept the N free for analogue synthesis to alkylate. The aromatic scaffolds would be much easier to synthesise and much more amenable to analogue synthesis and SAR studies. I've attached a bromide where cross-coupling could be used to attach aromatic groups to maintain the 'aromatic wheel' and probe that pocket further I think the scaffolds where I've changed the piperazine ring could be more promising. The nitrogens on the ring don't seem to be involved in H-bonding so I don't think a lot will be lost by removing them. Also, I think making the bicyclic system planar is better for maintaining the conformation needed for the urea",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,3.412661996,0.40196005,3,,18/03/2020,10/06/2020,,-1,2,FALSE,198,5,851,147,147,MANUAL,11.23124748,9.868939034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-36e12f95-3,NIM-UNI-36e12f95,CC(=O)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12,,Nimesh Mistry,FALSE,TRUE,FALSE,FALSE,FALSE,"I looked at the urea and piperazine series of fragments and combined them to create bicyclic scaffolds. The scaffolds with the saturated N-cyclic rings would be hard to make, but maintain the piperazine core. I've kept the N free for analogue synthesis to alkylate. The aromatic scaffolds would be much easier to synthesise and much more amenable to analogue synthesis and SAR studies. I've attached a bromide where cross-coupling could be used to attach aromatic groups to maintain the 'aromatic wheel' and probe that pocket further I think the scaffolds where I've changed the piperazine ring could be more promising. The nitrogens on the ring don't seem to be involved in H-bonding so I don't think a lot will be lost by removing them. Also, I think making the bicyclic system planar is better for maintaining the conformation needed for the urea",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.668857554,0.21381961,2,,18/03/2020,10/06/2020,,-1,2,FALSE,198,5,851,147,147,MANUAL,11.23124748,9.868939034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-36e12f95-4,NIM-UNI-36e12f95,CC(=O)c1ccc(Cc2ccc(Br)cc2)c2[nH]c(=O)n(-c3cccnc3)c12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the urea and piperazine series of fragments and combined them to create bicyclic scaffolds. The scaffolds with the saturated N-cyclic rings would be hard to make, but maintain the piperazine core. I've kept the N free for analogue synthesis to alkylate. The aromatic scaffolds would be much easier to synthesise and much more amenable to analogue synthesis and SAR studies. I've attached a bromide where cross-coupling could be used to attach aromatic groups to maintain the 'aromatic wheel' and probe that pocket further I think the scaffolds where I've changed the piperazine ring could be more promising. The nitrogens on the ring don't seem to be involved in H-bonding so I don't think a lot will be lost by removing them. Also, I think making the bicyclic system planar is better for maintaining the conformation needed for the urea",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.62420748,0.30766445,3,,18/03/2020,,,-1,2,FALSE,198,5,851,147,147,MANUAL,11.23124748,9.868939034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-36e12f95-5,NIM-UNI-36e12f95,CC(=O)c1ccc(C#N)c2[nH]c(=O)n(-c3cccnc3)c12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the urea and piperazine series of fragments and combined them to create bicyclic scaffolds. The scaffolds with the saturated N-cyclic rings would be hard to make, but maintain the piperazine core. I've kept the N free for analogue synthesis to alkylate. The aromatic scaffolds would be much easier to synthesise and much more amenable to analogue synthesis and SAR studies. I've attached a bromide where cross-coupling could be used to attach aromatic groups to maintain the 'aromatic wheel' and probe that pocket further I think the scaffolds where I've changed the piperazine ring could be more promising. The nitrogens on the ring don't seem to be involved in H-bonding so I don't think a lot will be lost by removing them. Also, I think making the bicyclic system planar is better for maintaining the conformation needed for the urea",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.738016502,0.24344023,2,,18/03/2020,,,-1,2,FALSE,198,5,851,147,147,MANUAL,11.23124748,9.868939034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-1,ADA-UNI-f8e79267,CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.652530445,0.20512785,1,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-2,ADA-UNI-f8e79267,CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1,,Adam Nelson,FALSE,TRUE,TRUE,FALSE,TRUE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",x10889,x10889,x10889,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.55851456,0.17661458,1,,18/03/2020,31/03/2020,30/06/2020,3,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-3,ADA-UNI-f8e79267,CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.262186894,0.32217574,2,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-4,ADA-UNI-f8e79267,CNCCOC(C(=O)Nc1cccnc1)c1ccccc1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.55509625,0.15000753,0,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-5,ADA-UNI-f8e79267,CNCCC(C(=O)Nc1cccnc1)c1ccccc1,,Adam Nelson,FALSE,TRUE,TRUE,FALSE,TRUE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",x10421,x10421,x10421,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.435384384,0,0,,18/03/2020,31/03/2020,10/06/2020,3,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-6,ADA-UNI-f8e79267,CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.15166271,0.29978207,2,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-7,ADA-UNI-f8e79267,CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.789124637,0.2043441,1,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-8,ADA-UNI-f8e79267,CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.686689721,0.22129121,1,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-9,ADA-UNI-f8e79267,CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.36856616,0.3214159,2,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-10,ADA-UNI-f8e79267,CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.703037417,0.20138681,1,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-11,ADA-UNI-f8e79267,CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.575418999,0.22246848,1,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UNI-f8e79267-12,ADA-UNI-f8e79267,CNCC1CC1(C(=O)Nc1cccnc1)c1cccc(Cl)c1,,Adam Nelson,FALSE,FALSE,FALSE,FALSE,FALSE,"X0678_0 merged with other fragments X0387_0 and X0072_0. Synthesisable from two a-diazo a-aryl amides, either by OH insertion or cyclopropanation",,,"x0072,x0387,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.266447292,0.24907789,1,,18/03/2020,,,-1,2,FALSE,12,12,147,20,20,MANUAL,12.41238095,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-3161d1be-1,SAL-INS-3161d1be,O=C(Nc1ccncn1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspected the binding of all non-covalent fragments and identified three sub-pockets of the active site. Picked the three fragments that seemed to fit best and suggest an overlapping bicycle in the centre, where I decided to include a thiophene as this S - SH appeared to possibly be an important interaction with Cys145. These were fragments X0387, X0104, X0434. X072 and X195 were also shortlisted. Some tweaks were made due to the pharmacophore, e. g. the pyrimidine and the imidazole were added. I removed a nitrogen from the non-aromatic ring to avoid incorporating a charge but this could be added back in. Alternative ideas: Central bicycle could be broken up to expose S-H for disulfide bridge formation with Cys145. The three fragments together make quite a large molecule so I have included all combinations of two fragments in order to hit two of the three pockets. The urea could also be changed for an amide if that would be preferable",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.315844852,0.6039298,,,18/03/2020,,,-1,2,FALSE,43,4,960,160,160,MANUAL_POSSIBLY,9.140074074,9.995760741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-3161d1be-2,SAL-INS-3161d1be,O=C(Nc1ccncn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspected the binding of all non-covalent fragments and identified three sub-pockets of the active site. Picked the three fragments that seemed to fit best and suggest an overlapping bicycle in the centre, where I decided to include a thiophene as this S - SH appeared to possibly be an important interaction with Cys145. These were fragments X0387, X0104, X0434. X072 and X195 were also shortlisted. Some tweaks were made due to the pharmacophore, e. g. the pyrimidine and the imidazole were added. I removed a nitrogen from the non-aromatic ring to avoid incorporating a charge but this could be added back in. Alternative ideas: Central bicycle could be broken up to expose S-H for disulfide bridge formation with Cys145. The three fragments together make quite a large molecule so I have included all combinations of two fragments in order to hit two of the three pockets. The urea could also be changed for an amide if that would be preferable",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.148912567,0.3781102,3,,18/03/2020,,,-1,2,FALSE,43,4,960,160,160,MANUAL_POSSIBLY,9.140074074,9.995760741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-3161d1be-3,SAL-INS-3161d1be,O=C(Nc1ccncn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspected the binding of all non-covalent fragments and identified three sub-pockets of the active site. Picked the three fragments that seemed to fit best and suggest an overlapping bicycle in the centre, where I decided to include a thiophene as this S - SH appeared to possibly be an important interaction with Cys145. These were fragments X0387, X0104, X0434. X072 and X195 were also shortlisted. Some tweaks were made due to the pharmacophore, e. g. the pyrimidine and the imidazole were added. I removed a nitrogen from the non-aromatic ring to avoid incorporating a charge but this could be added back in. Alternative ideas: Central bicycle could be broken up to expose S-H for disulfide bridge formation with Cys145. The three fragments together make quite a large molecule so I have included all combinations of two fragments in order to hit two of the three pockets. The urea could also be changed for an amide if that would be preferable",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.050777668,0.40150738,3,,18/03/2020,,,-1,2,FALSE,43,4,960,160,160,MANUAL_POSSIBLY,9.140074074,9.995760741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-3161d1be-4,SAL-INS-3161d1be,OC1CCC(Cc2csc3c(CCc4ncc[nH]4)c[nH]c23)CC1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspected the binding of all non-covalent fragments and identified three sub-pockets of the active site. Picked the three fragments that seemed to fit best and suggest an overlapping bicycle in the centre, where I decided to include a thiophene as this S - SH appeared to possibly be an important interaction with Cys145. These were fragments X0387, X0104, X0434. X072 and X195 were also shortlisted. Some tweaks were made due to the pharmacophore, e. g. the pyrimidine and the imidazole were added. I removed a nitrogen from the non-aromatic ring to avoid incorporating a charge but this could be added back in. Alternative ideas: Central bicycle could be broken up to expose S-H for disulfide bridge formation with Cys145. The three fragments together make quite a large molecule so I have included all combinations of two fragments in order to hit two of the three pockets. The urea could also be changed for an amide if that would be preferable",,,"x0104,x0387,x0434",,,,,,,FALSE,FALSE,3.14431285,0.38082632,3,,18/03/2020,,,-1,2,FALSE,43,4,960,160,160,MANUAL_POSSIBLY,9.140074074,9.995760741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAV-UNI-4503e1e6-1,JAV-UNI-4503e1e6,CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1,,Javier University of Alcalá,FALSE,FALSE,FALSE,FALSE,FALSE,"The design is based in two fragments bound to two putative hot spot rediues. For the design, GRID and FTmap calulations were carried out to select the most important contacts within the pocket. Then ligands were built and docked using GOLD ChemScore Sscoring function. Although the pose it is not exacly the same, those interactions observed experimentally are mantained Synthesis could be difficult due to the presence of two contiguous stereocenters. However racemic preparation would not be so hard",,,"x0678,x1402",,,,,,,FALSE,FALSE,3.06895649,0.66190374,,,18/03/2020,,,-1,2,FALSE,1,1,504,79,79,DOCKING,10.72792405,9.816762278,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-1,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.398159617,0.17325865,2,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-2,JOR-UNI-2fc98d0b,N=C(N)CCN(C(=O)Nc1cccnc1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.328081422,0.16283435,2,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-3,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.46839739,0.21911062,2,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-4,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CN1CCNCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.500000057,0.23891209,2,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-5,JOR-UNI-2fc98d0b,CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.397912775,0.20863742,2,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-6,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,TRUE,TRUE,TRUE,TRUE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",x10237,x10237,x10237,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.218012037,0.08520899,1,,18/03/2020,31/03/2020,26/05/2020,2,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-8,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.196905775,0.12986681,1,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-9,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.286551959,0.1320349,1,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-10,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CCN1CCNCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.315667253,0.1327534,1,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-11,JOR-UNI-2fc98d0b,CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.224819028,0.13153917,1,,18/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-12,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,TRUE,TRUE,TRUE,TRUE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,3.06,5.514278574,"x0387,x0434,x0991",x10236,x10236,x10236,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.232616884,0.1336956,1,19/03/2020,19/03/2020,31/03/2020,26/05/2020,2,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-13,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.292484259,0.13195497,1,,19/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-14,JOR-UNI-2fc98d0b,CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.40584739,0.24167813,2,,19/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-15,JOR-UNI-2fc98d0b,CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.232436259,0.13317809,1,,19/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-16,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CN1CCCCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.333385331,0.16846575,2,,19/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-2fc98d0b-17,JOR-UNI-2fc98d0b,O=C(Nc1cccnc1)N(CCN1CCCCC1)c1cccc(Cl)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,These compounds are based on the fragment X_0434. We propose functionalization of the benzene ring with a halogen atom to occupy the pocket formed by the side chains of M165 H41 and F181 (as several other fragments occupy this pocket) and we aim at occupying an adjacent pocket via a double alkylation of the urea with a series of groups inspired either by the structures of other fragments (e. g: X_0991) or other groups common in MedChem (e. g. morpholine). The compounds were manually built in Maestro and minimised to reduce steric clashes We followed a strategy similar to the one described in De Simone et al Chemical Science 2018 (https://doi. org/10. 1039/C8SC03831G) and we suggest that the chemistry described in that work may be helpful to devise synthetic routes for these compounds,,,"x0387,x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.155899708,0.13200223,1,,19/03/2020,,,-1,2,FALSE,48,16,791,136,136,MANUAL_POSSIBLY,15.14049618,11.64922061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-STE-dbb91f63-1,ANT-STE-dbb91f63,COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1,,Anton Hamann,FALSE,TRUE,TRUE,FALSE,FALSE,"Looking at the fragment (x1386) that is covalently bonded inside the pocket, there is potential for incorporating a rigid tail with a hydrophilic end that is exposed to solvent. Replacing the thiophene with a triazole moiety allows the incorporation of the tail The synthesis of this molecule should be fairly easy and cheap. Triazole is a great functional group to install on an inhibitor. For parallel synthesis, triazole moiety allows for fine-tuning the inhibitor (various azides to couple to the alkyne on the x1386 fragment)",,,x1386,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.23583548,0.08636862,1,,19/03/2020,17/04/2020,26/05/2020,2,2,FALSE,3,3,531,85,85,MANUAL,13.57302326,11.12906279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-STE-dbb91f63-2,ANT-STE-dbb91f63,COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1,,Anton Hamann,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at the fragment (x1386) that is covalently bonded inside the pocket, there is potential for incorporating a rigid tail with a hydrophilic end that is exposed to solvent. Replacing the thiophene with a triazole moiety allows the incorporation of the tail The synthesis of this molecule should be fairly easy and cheap. Triazole is a great functional group to install on an inhibitor. For parallel synthesis, triazole moiety allows for fine-tuning the inhibitor (various azides to couple to the alkyne on the x1386 fragment)",,,x1386,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.297143841,0.08649975,1,,19/03/2020,,,-1,2,FALSE,3,3,531,85,85,MANUAL,13.57302326,11.12906279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-STE-dbb91f63-3,ANT-STE-dbb91f63,COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1,,Anton Hamann,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at the fragment (x1386) that is covalently bonded inside the pocket, there is potential for incorporating a rigid tail with a hydrophilic end that is exposed to solvent. Replacing the thiophene with a triazole moiety allows the incorporation of the tail The synthesis of this molecule should be fairly easy and cheap. Triazole is a great functional group to install on an inhibitor. For parallel synthesis, triazole moiety allows for fine-tuning the inhibitor (various azides to couple to the alkyne on the x1386 fragment)",,,x1386,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.29195655,0.085606016,1,,19/03/2020,,,-1,2,FALSE,3,3,531,85,85,MANUAL,13.57302326,11.12906279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-2ee5d8f9-1,KIM-UNI-2ee5d8f9,CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1,,Kim Tai Tran,FALSE,TRUE,TRUE,FALSE,FALSE,Growing to pick up interactions with Gln189 Synthesis should be fairly straightforward (2-3 steps dependent on the building blocks used),,,x0770,,,,,,,TRUE,TRUE,2.011384657,0,0,,19/03/2020,31/03/2020,27/04/2020,2,2,FALSE,16,1,137,20,20,MANUAL_POSSIBLY,11.54272727,10.46951818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-LOU-17aa1493-1,ANT-LOU-17aa1493,O=C(Nc1cc(O)c(O)c(O)c1)C(=O)Nc1cc(O)c(O)c(O)c1,,Antonio Fernandez,FALSE,FALSE,FALSE,FALSE,FALSE,contains amide functionality and it geometrically different from the others. it is already made,,,"x0072,x0104,x0161,x0195,x0305,x1077",,,,,,,FALSE,FALSE,2.364407303,0.085772164,0,,19/03/2020,,,-1,2,FALSE,3,3,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-LOU-17aa1493-2,ANT-LOU-17aa1493,COc1cc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,,Antonio Fernandez,FALSE,TRUE,TRUE,FALSE,FALSE,contains amide functionality and it geometrically different from the others. it is already made,,,"x0072,x0104,x0161,x0195,x0305,x1077",,,,,,,TRUE,TRUE,1.964783281,0,0,,19/03/2020,29/04/2020,20/05/2020,2,2,FALSE,3,3,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-LOU-17aa1493-3,ANT-LOU-17aa1493,CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1,,Antonio Fernandez,FALSE,FALSE,FALSE,FALSE,FALSE,contains amide functionality and it geometrically different from the others. it is already made,,,"x0072,x0104,x0161,x0195,x0305,x1077",,,,,,,TRUE,TRUE,1.927177334,0,0,,19/03/2020,,,-1,2,FALSE,3,3,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-7d12df64-1,KIM-UNI-7d12df64,CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,Merging fragment X0770 and X0305 by eye. Cyclization of the merged product by eye Synthesis should be fairly straightforward (piperazine alkylations). For the cyclized analogue a reductive amination of the dihydroquinolinone could be performed,,,"x0305,x0770",,,,,,,FALSE,FALSE,2.017578982,0.090098016,1,,19/03/2020,,,-1,2,FALSE,16,4,243,34,34,MANUAL,12.31666667,12.5580451,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-7d12df64-2,KIM-UNI-7d12df64,CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,Merging fragment X0770 and X0305 by eye. Cyclization of the merged product by eye Synthesis should be fairly straightforward (piperazine alkylations). For the cyclized analogue a reductive amination of the dihydroquinolinone could be performed,,,"x0305,x0770",,,,,,,FALSE,FALSE,2.192604768,0.08927326,1,,19/03/2020,,,-1,2,FALSE,16,4,243,34,34,MANUAL,12.31666667,12.5580451,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-7d12df64-3,KIM-UNI-7d12df64,CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,Merging fragment X0770 and X0305 by eye. Cyclization of the merged product by eye Synthesis should be fairly straightforward (piperazine alkylations). For the cyclized analogue a reductive amination of the dihydroquinolinone could be performed,,,"x0305,x0770",,,,,,,FALSE,FALSE,1.943187387,0.112544596,1,,19/03/2020,,,-1,2,FALSE,16,4,243,34,34,MANUAL,12.31666667,12.5580451,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-7d12df64-4,KIM-UNI-7d12df64,CC(=O)N1CCN(C2CCNc3ccc(Cl)cc32)CC1,,Kim Tai Tran,FALSE,TRUE,FALSE,FALSE,FALSE,Merging fragment X0770 and X0305 by eye. Cyclization of the merged product by eye Synthesis should be fairly straightforward (piperazine alkylations). For the cyclized analogue a reductive amination of the dihydroquinolinone could be performed,,,"x0305,x0770",,,,,,,FALSE,FALSE,2.848252065,0.15690574,1,,19/03/2020,31/03/2020,,-1,2,FALSE,16,4,243,34,34,MANUAL,12.31666667,12.5580451,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-903735bd-1,SAM-UNK-903735bd,CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12,,Sam Walpole,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were produced via the joining of fragments: x0104-x0387 and x104-x0072 at the 7-position of the indole ring of x0104. This was chosen as the indole of x0104 sits inside a hydrophobic pocket of the protease, that seems to be targeted by many of the fragments, and therefore may be key to binding. x0387/x0072 were chosen as second fragments as they occupy a nearby subsite and easily join to x104 with little strain. These fragments were also tested with molecular docking and show docking poses similar to expected from their base fragments. The supplied PDB was generated simply by superposition of coordinates (x0104 and x0387), however docking results are available on request.",,,"x0072,x0104,x0387",,,,,,,FALSE,FALSE,2.481075564,0.24856502,3,,19/03/2020,,,-1,2,FALSE,5,1,702,114,114,DOCKING,9.383333333,10.36594972,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ELE-IMP-dfb36048-1,ELE-IMP-dfb36048,CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12,,Sam Walpole,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were produced via the joining of fragments: x0104-x0387 and x104-x0072 at the 7-position of the indole ring of x0104. This was chosen as the indole of x0104 sits inside a hydrophobic pocket of the protease, that seems to be targeted by many of the fragments, and therefore may be key to binding. x0387/x0072 were chosen as second fragments as they occupy a nearby subsite and easily join to x104 with little strain. These fragments were also tested with molecular docking and show docking poses similar to expected from their base fragments. The supplied PDB was generated simply by superposition of coordinates (x0104 and x0387), however docking results are available on request. Merging by eye of non-covalent fragments evolved with rational design to reduce flexibility. Combo 0072 and 0104. The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission. By eye. Fluorine unnecessary? If so, can be made starting from EN300-314064 and Heck with N-vinylphthalimide. Clearly small alkyl analogues of both amide and sulfonamide are valid targets also",,,"x0104,x0434,x0072,x0946,x0195,x0161,x0678,x0387,x1093",,,,,,,FALSE,FALSE,2.537656256,0.13844849,1,,19/03/2020,,,-1,2,FALSE,5,12,2813,1151,,MANUAL_POSSIBLY,419.834,73.68660978,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-95323f67-6,AGN-NEW-95323f67,Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking and structure-guided lead optimisation Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed. Molecular docking. Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed",,,x0434,,,,,,,FALSE,FALSE,3.098767241,0.42845157,,,19/03/2020,,,-1,2,FALSE,54,12,1483,605,,MANUAL_POSSIBLY,223.754,47.88761794,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-95323f67-3,AGN-NEW-95323f67,COc1cnc(CS(=O)(=O)Nc2c(C)ccnc2F)cc1-c1cccs1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking and structure-guided lead optimisation Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed. Molecular docking. Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed",,,x0434,,,,,,,FALSE,FALSE,2.880140343,0.24591163,3,,19/03/2020,,,-1,2,FALSE,54,12,1483,605,,MANUAL_POSSIBLY,223.754,47.88761794,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-95323f67-2,AGN-NEW-95323f67,Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C(C)C,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking and structure-guided lead optimisation Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed. Molecular docking. Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed",,,x0434,,,,,,,FALSE,FALSE,3.151390977,0.49477646,,,19/03/2020,,,-1,2,FALSE,54,12,1483,605,,MANUAL_POSSIBLY,223.754,47.88761794,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-95323f67-5,AGN-NEW-95323f67,Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking and structure-guided lead optimisation Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed. Molecular docking. Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed",,,x0434,,,,,,,FALSE,FALSE,3.029772538,0.59505266,,,19/03/2020,,,-1,2,FALSE,54,12,1483,605,,MANUAL_POSSIBLY,223.754,47.88761794,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-95323f67-1,AGN-NEW-95323f67,Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking and structure-guided lead optimisation Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed. Molecular docking. Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed",,,x0434,,,,,,,FALSE,FALSE,2.846866045,0.41498792,,,19/03/2020,,,-1,2,FALSE,54,12,1483,605,,MANUAL_POSSIBLY,223.754,47.88761794,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-95323f67-4,AGN-NEW-95323f67,COc1cc(-c2cccs2)cc(CS(=O)(=O)Nc2c(C)ccnc2F)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking and structure-guided lead optimisation Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed. Molecular docking. Rationale: AYZ series: Starting structure of the fragment (X0434) has been uploaded to iterative lead optimisation software (SeeSAR) to (i) optimise the predicted binding affinity, and (b) convert it into the covalent compound targeting C145 thiol. A small series with predicted binding affinity in mid nM range has been developed",,,x0434,,,,,,,FALSE,FALSE,2.840593452,0.25132808,3,,19/03/2020,,,-1,2,FALSE,54,12,1483,605,,MANUAL_POSSIBLY,223.754,47.88761794,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-051944a9-1,AGN-NEW-051944a9,C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.121746256,0.3875922,3,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-051944a9-2,AGN-NEW-051944a9,C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.348384271,0.4804088,4,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-051944a9-3,AGN-NEW-051944a9,C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.155664867,0.36864495,4,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-051944a9-4,AGN-NEW-051944a9,C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.376548831,0.4048913,6,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-fad6815c-1,AGN-NEW-fad6815c,C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided iterative optimisation (SeeSAR). Structure-guided lead optimisation and molecular docking.,,,"x0540,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.425237319,0.32202792,4,,19/03/2020,,,-1,2,FALSE,54,4,269,113,113,MANUAL_POSSIBLY,38.68571429,23.71286071,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-fad6815c-2,AGN-NEW-fad6815c,C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided iterative optimisation (SeeSAR). Structure-guided lead optimisation and molecular docking.,,,"x0540,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.275569806,0.28703958,3,,19/03/2020,,,-1,2,FALSE,54,4,269,113,113,MANUAL_POSSIBLY,38.68571429,23.71286071,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-9d245c51-1,AGN-NEW-9d245c51,C=Cc1ncc(C)c(CCNC(C)=O)c1NC(=O)N(Cc1nc(F)nc(OC)n1)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.480415263,0.3898875,6,,19/03/2020,,,-1,2,FALSE,54,5,37,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-9d245c51-2,AGN-NEW-9d245c51,C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CC1CCOCC1)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.315628227,0.3993799,4,,19/03/2020,,,-1,2,FALSE,54,5,37,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-9d245c51-3,AGN-NEW-9d245c51,C=Cc1ncc(C)c(CCNC(C)=O)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.410273246,0.43576598,6,,19/03/2020,,,-1,2,FALSE,54,5,37,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-9d245c51-4,AGN-NEW-9d245c51,C=Cc1ncc(C)c(CCNC(=O)CN2CCCCC2)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation.,,,"x0434,x0540",,,,,,,FALSE,FALSE,3.395618791,0.63237107,8,,19/03/2020,,,-1,2,FALSE,54,5,37,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-9d245c51-5,AGN-NEW-9d245c51,C=Cc1ncc(C)c(CCNC(=O)CN2CCOCC2)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation.,,,"x0434,x0540",,,,,,,FALSE,FALSE,3.434372637,0.6267793,8,,19/03/2020,,,-1,2,FALSE,54,5,37,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-5f02c22c-1,AGN-NEW-5f02c22c,C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.276043098,0.38035992,4,,19/03/2020,,,-1,2,FALSE,54,1,37,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-817c14da-2,AGN-NEW-817c14da,C#Cc1cccc(CN(C(=O)Nc2c(CN3CCCCC3)ccnc2C)c2nccc(C(C)C)n2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.231548446,0.2715095,3,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-817c14da-4,AGN-NEW-817c14da,C#Cc1cccc(CN(C(=O)Nc2cccnc2C)c2nccc(C(C)C)n2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.035492876,0.17884986,2,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-817c14da-5,AGN-NEW-817c14da,C#Cc1cc(F)cc(CN(C(=O)Nc2cccnc2C)c2nccc(C(C)C)n2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.192771285,0.2919803,3,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-817c14da-6,AGN-NEW-817c14da,C#Cc1cccc(CN(C(=O)Nc2c(C)ccnc2C)c2nccc(C(C)C)n2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.136804802,0.16736585,2,,19/03/2020,,,-1,2,FALSE,54,4,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c197b967-1,AGN-NEW-c197b967,C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(N(C)C)n2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.43472395,0.33221272,4,,19/03/2020,,,-1,2,FALSE,54,2,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c197b967-2,AGN-NEW-c197b967,C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2cc(N(C)C)ccn2)n1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided lead optimisation and molecular docking.,,,"x0434,x0540",,,,,,3-aminopyridine-like,FALSE,FALSE,3.216356661,0.27672362,3,,19/03/2020,,,-1,2,FALSE,54,2,59,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-63f62ae9-1,AGN-NEW-63f62ae9,C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided fragment growth.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.226606264,0.31331822,3,,19/03/2020,,,-1,2,FALSE,54,2,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-63f62ae9-2,AGN-NEW-63f62ae9,C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided fragment growth.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.237269648,0.3145047,3,,19/03/2020,,,-1,2,FALSE,54,2,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-1,SAL-INS-cba98abe,O=C(Nc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.494392021,0.6303118,,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-2,SAL-INS-cba98abe,O=C(Nc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.514269857,0.4488639,4,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-3,SAL-INS-cba98abe,O=C(Nc1c[nH]cn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.399786958,0.45656684,4,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-4,SAL-INS-cba98abe,O=C(Cc1cnc[nH]1)Nc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.353831464,0.60563886,,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-5,SAL-INS-cba98abe,O=C(Cc1sc2cc(CCc3ncc[nH]3)[nH]c2c1CC1CCC(O)CC1)Nc1cnc[nH]1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.515707733,0.68298084,,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-6,SAL-INS-cba98abe,O=C(Cc1cc2[nH]cc(CCc3ncc[nH]3)c2s1)Nc1c[nH]cn1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.428300843,0.37506568,4,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-7,SAL-INS-cba98abe,O=C(Cc1c[nH]cn1)Nc1cc2[nH]cc(CCc3ncc[nH]3)c2s1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.385555231,0.39786786,4,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-8,SAL-INS-cba98abe,O=C(Cc1c[nH]cn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.258588433,0.45506182,4,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-cba98abe-9,SAL-INS-cba98abe,O=C(Cc1sc2cc[nH]c2c1CC1CCC(O)CC1)Nc1c[nH]cn1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"Adapted from yesterday's submission: pyrimidine swapped for imidazole in order to hydrogen bond with the pocket, and each urea nitrogen removed in turn",,,"x0104,x0387,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.434713407,0.37335598,3,,19/03/2020,,,-1,2,FALSE,43,9,153,24,24,MANUAL_POSSIBLY,16.63833333,12.06398333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-359dbb24-1,PAT-GYR-359dbb24,C#Cc1ccc(CNC(=O)N2CCOCC2)cc1,,Patrick Killoran,FALSE,TRUE,TRUE,FALSE,FALSE,Expanding fragment x1249.,,,x1249,,,,,,,TRUE,TRUE,2.089176077,0,0,,19/03/2020,31/03/2020,17/04/2020,2,2,FALSE,17,5,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-359dbb24-2,PAT-GYR-359dbb24,O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,Expanding fragment x1249.,,,x1249,,,,,,,FALSE,FALSE,2.34924279,0.14396524,1,,19/03/2020,,,-1,2,FALSE,17,5,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-359dbb24-3,PAT-GYR-359dbb24,COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,Expanding fragment x1249.,,,x1249,,,,,,,FALSE,FALSE,2.331611269,0.08658941,1,,19/03/2020,,,-1,2,FALSE,17,5,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-359dbb24-4,PAT-GYR-359dbb24,NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,Expanding fragment x1249.,,,x1249,,,,,,,FALSE,FALSE,2.336432082,0.103820994,1,,19/03/2020,,,-1,2,FALSE,17,5,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-359dbb24-5,PAT-GYR-359dbb24,O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,Expanding fragment x1249.,,,x1249,,,,,,,FALSE,FALSE,2.215880695,0.13389531,1,,19/03/2020,,,-1,2,FALSE,17,5,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-1,PAU-WEI-b9b69149,O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.559607022,0.16119802,1,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-2,PAU-WEI-b9b69149,O=C(CCl)N1CCN(C(CCc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)CC1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.776055126,0.23711082,2,,19/03/2020,,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-3,PAU-WEI-b9b69149,Cc1ccc(CCC(c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.615146515,0.15461762,1,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-4,PAU-WEI-b9b69149,N#Cc1cccc(C(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)c1,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.698219565,0.15444392,1,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-5,PAU-WEI-b9b69149,N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CCl)CC2)c1,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.901132504,0.17157277,1,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-6,PAU-WEI-b9b69149,Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.750342539,0.155272,1,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-7,PAU-WEI-b9b69149,CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.068566895,0.3218003,3,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-8,PAU-WEI-b9b69149,CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CCN(C(=O)CCl)CC3)cccc12,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.114823134,0.2464412,2,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-b9b69149-9,PAU-WEI-b9b69149,CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C(F)(F)F)cc3)N3CCN(C(=O)CCl)CC3)cccc12,,Paul Gehrtz,FALSE,TRUE,FALSE,FALSE,FALSE,"Starting from PAT-UNK-b2d, there appears to be an area which likes lipophilic ends (x1385, x1380). Attaching an 2-phenylethyl residue to the N-methylene could target this area (Ph ring overlaps with piperidine amide of x1380). Conservative lipophilic derivatives also added (p-Me, p-CF3) New stereogenic centre. Make racemate first. Synthesis: Attach piperazine by reductive amination. Ketone for reductive amination accessed by conjugate addition to arylvinyl ketone",,,"x0104,x0305,x0770,x1380,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.249557801,0.28982812,2,,19/03/2020,17/04/2020,,-1,2,FALSE,24,9,469,64,64,MANUAL_POSSIBLY,11.37273632,13.85290398,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ELE-IMP-dfb36048-2,ELE-IMP-dfb36048,CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12,,Elena De Vita,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging by eye of non-covalent fragments evolved with rational design to reduce flexibility. Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account). Overlay of the crystal structure for 0072 and 0104 suggests a reasonable overlay to give a compound such as the one shown",,,"x0072,x0104,x1458,x0161",,,,,,,FALSE,FALSE,2.360522096,0.13638571,1,,19/03/2020,,,-1,2,FALSE,6,12,1051,432,432,MANUAL_POSSIBLY,155.7875238,39.20583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ELE-IMP-dfb36048-3,ELE-IMP-dfb36048,CC(=O)N1CCc2c([nH]c3c(CCNS(C)(=O)=O)cccc23)C1,,Elena De Vita,FALSE,FALSE,FALSE,FALSE,FALSE,Merging by eye of non-covalent fragments evolved with rational design to reduce flexibility,,,"x0072,x0104,x0161",,,,,,,FALSE,FALSE,2.565253715,0.13627236,1,,19/03/2020,,,-1,2,FALSE,6,12,93,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ELE-IMP-dfb36048-4,ELE-IMP-dfb36048,CS(=O)(=O)NCCc1cccc2c3c([nH]c12)CN(S(C)(=O)=O)CC3,,Elena De Vita,FALSE,FALSE,FALSE,FALSE,FALSE,Merging by eye of non-covalent fragments evolved with rational design to reduce flexibility,,,"x0072,x0104,x0161",,,,,,,FALSE,FALSE,2.657642594,0.13337049,1,,19/03/2020,,,-1,2,FALSE,6,12,93,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ELE-IMP-dfb36048-5,ELE-IMP-dfb36048,CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12,,Elena De Vita,FALSE,FALSE,FALSE,FALSE,FALSE,Merging by eye of non-covalent fragments evolved with rational design to reduce flexibility,,,"x0072,x0104,x0161",,,,,,,FALSE,FALSE,2.483737575,0.13618861,1,,19/03/2020,,,-1,2,FALSE,6,12,93,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ELE-IMP-dfb36048-6,ELE-IMP-dfb36048,NS(=O)(=O)c1cc2cc(F)ccc2[nH]1,,Elena De Vita,FALSE,FALSE,FALSE,FALSE,FALSE,Merging by eye of non-covalent fragments evolved with rational design to reduce flexibility,,,"x0072,x0104,x0161",,,,,,,FALSE,FALSE,2.382919452,0.33315608,3,,19/03/2020,,,-1,2,FALSE,6,12,93,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c7b24fe3-1,AGN-NEW-c7b24fe3,C=Cc1ncccc1NC(=O)Cc1cccc(Cl)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-guided design, navigating on fragments (non-covalent) available via Enamine REAL space",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.180338687,0.08295317,1,,19/03/2020,,,-1,2,FALSE,54,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c7b24fe3-2,AGN-NEW-c7b24fe3,C=Cc1ncccc1NC(=O)Cc1cccc(C)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-guided design, navigating on fragments (non-covalent) available via Enamine REAL space",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.161318174,0.08299094,1,,19/03/2020,,,-1,2,FALSE,54,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c7b24fe3-3,AGN-NEW-c7b24fe3,Cc1cccc(CC(=O)Nc2cccnc2C#N)c1,,Agnieszka Bronowska,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-guided design, navigating on fragments (non-covalent) available via Enamine REAL space",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.044946379,0,0,,19/03/2020,31/03/2020,20/05/2020,2,2,FALSE,54,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c7b24fe3-4,AGN-NEW-c7b24fe3,N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1,,Agnieszka Bronowska,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-guided design, navigating on fragments (non-covalent) available via Enamine REAL space",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.063966892,0,0,,19/03/2020,31/03/2020,13/05/2020,2,2,FALSE,54,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c7b24fe3-5,AGN-NEW-c7b24fe3,C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1,,Agnieszka Bronowska,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-guided design, navigating on fragments (non-covalent) available via Enamine REAL space",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.255884841,0.083491065,1,,19/03/2020,10/06/2020,21/07/2020,3,2,FALSE,54,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-c7b24fe3-6,AGN-NEW-c7b24fe3,C#Cc1ncccc1NC(=O)Cc1cccc(C)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-guided design, navigating on fragments (non-covalent) available via Enamine REAL space",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.236864328,0.083841056,1,,19/03/2020,,,-1,2,FALSE,54,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-d8381160-1,DUN-NEW-d8381160,NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1,,Duncan Miller,FALSE,TRUE,TRUE,FALSE,TRUE,"Fragment merging of x0874 with x0107, combinig His interaction of pyridyl of x0107 with bidentate amide backbone interaction of x0107.",,,"x0107,x0874",x2929,x2929,x2929,Moonshot - allosteric,,,TRUE,TRUE,2.801454891,0,0,,19/03/2020,31/03/2020,27/04/2020,2,2,FALSE,26,1,136,20,20,MANUAL,9.040952381,15.03116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-1,MIH-UNI-6b9ca91a,Cc1ccncc1NC(=O)Cc1ccsc1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,3-aminopyridine-like,TRUE,TRUE,2.08803677,0.02831587,0,,19/03/2020,,,-1,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-2,MIH-UNI-6b9ca91a,Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,3-aminopyridine-like,FALSE,FALSE,2.919504382,0.20413601,1,,19/03/2020,,,-1,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-3,MIH-UNI-6b9ca91a,Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,3-aminopyridine-like,FALSE,FALSE,2.791229252,0.43439493,4,,19/03/2020,,,-1,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-4,MIH-UNI-6b9ca91a,N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,,FALSE,FALSE,4.049679536,0.6819047,,,19/03/2020,,,-1,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-5,MIH-UNI-6b9ca91a,N#Cc1cccc(CNc2ccc(O)cc2)c1,,Mihaela Smilova,TRUE,TRUE,TRUE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,,FALSE,FALSE,1.771920271,0,0,,19/03/2020,31/03/2020,13/05/2020,2,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-6,MIH-UNI-6b9ca91a,O=S(=O)(NCCc1ccccc1)c1ccoc1,,Mihaela Smilova,TRUE,TRUE,TRUE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,,FALSE,FALSE,2.093006927,0,0,,19/03/2020,31/03/2020,27/04/2020,2,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-7,MIH-UNI-6b9ca91a,N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,,FALSE,FALSE,3.882348767,0.73650837,,,19/03/2020,,,-1,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-8,MIH-UNI-6b9ca91a,O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,,FALSE,FALSE,3.935846844,0.69936204,,,19/03/2020,,,-1,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-6b9ca91a-9,MIH-UNI-6b9ca91a,CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging fragments by eye, guided by fragment hotspot maps. Aimed to maintain the H-bonds to His163 and Glu166 from fragments x0434, x0107, x0678, and the aromatic wheel. Explore further the subpocket seen in x0072 and x0387, as the hotspot maps show propensity in that region",,,"x0072,x0107,x0161,x0305,x0387,x0434,x0874",,,,,,,FALSE,FALSE,2.068675632,0.27847674,3,,19/03/2020,,,-1,2,FALSE,37,9,280,45,45,MANUAL,5.9775,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-1,AGN-NEW-891393a6,COc1cc(Cl)cc(OC(=O)Nc2cccnc2)c1,,Agnieszka Bronowska,FALSE,TRUE,TRUE,TRUE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,6.68,5.175223538,x0434,,,,,,,FALSE,FALSE,1.996779713,0.08699099,1,20/03/2020,20/03/2020,31/03/2020,16/06/2020,3,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-2,AGN-NEW-891393a6,O=C(Nc1cccnc1)Oc1cc(O)cc(Cl)c1,,Agnieszka Bronowska,FALSE,TRUE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.157010901,0.087105945,1,,20/03/2020,31/03/2020,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-3,AGN-NEW-891393a6,O=S(=O)(Cc1cc(O)cc(Cl)c1)Nc1cccnc1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.297603951,0.17524283,2,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-4,AGN-NEW-891393a6,COc1cc(Cl)cc(CS(=O)(=O)Nc2cccnc2)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.144637224,0.09163934,1,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-5,AGN-NEW-891393a6,CC(C)c1cc(Cl)cc(S(=O)(=O)/C=C/c2cccnc2)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.472778899,0.24272345,3,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-6,AGN-NEW-891393a6,O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2c(F)cccc2F)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.373599449,0.16026507,2,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-7,AGN-NEW-891393a6,O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccc(F)cc2F)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.32250129,0.16034038,2,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-8,AGN-NEW-891393a6,O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccccc2F)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.227457553,0.16043872,2,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-9,AGN-NEW-891393a6,N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.512494743,0.17139125,2,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-10,AGN-NEW-891393a6,O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ncccn2)c1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.410035295,0.16030955,2,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-891393a6-11,AGN-NEW-891393a6,COc1ccc(S(=O)(=O)/C=C/c2cccnc2)cc1-c1ncccn1,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking and structure-guided design of synthetically feasible fragments,,,x0434,,,,,,,FALSE,FALSE,2.494326236,0.24424481,3,,20/03/2020,,,-1,2,FALSE,54,11,83,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-972ef1cc-1,HAR-NEW-972ef1cc,NCC1CCc2[nH]c(C3CCCN(C(=O)CCl)C3)cc2C1,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Visualisation of covalent hits vs. non-covalent hits; looked at mass spec data provided for covalent inhibitors; compared orientation of covalent vs. non-covalent to determine best covalent inhibitor to be used to grow into non-covalent region (0759/0749) Introduced flexibility into ring by modifying aromatic to cyclohexyl + addition of alkyl amine in attempt to garner additional interactions with Gln189 to improve binding.",,,"x0107,x0749,x0759",,,,,,,FALSE,FALSE,3.71185305,0.41287065,3,,20/03/2020,,,-1,2,FALSE,12,2,433,61,61,MANUAL_POSSIBLY,29.08380952,15.26335714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-972ef1cc-2,HAR-NEW-972ef1cc,NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1,,Harriet StanwayGordon,FALSE,TRUE,FALSE,FALSE,FALSE,"Visualisation of covalent hits vs. non-covalent hits; looked at mass spec data provided for covalent inhibitors; compared orientation of covalent vs. non-covalent to determine best covalent inhibitor to be used to grow into non-covalent region (0759/0749) Introduced flexibility into ring by modifying aromatic to cyclohexyl + addition of alkyl amine in attempt to garner additional interactions with Gln189 to improve binding.",,,"x0107,x0749,x0759",,,,,,,FALSE,FALSE,3.52078305,0.37707722,3,,20/03/2020,17/04/2020,,-1,2,FALSE,12,2,433,61,61,MANUAL_POSSIBLY,29.08380952,15.26335714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-1,DUN-NEW-f8ce3686,NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1,,Duncan Miller,FALSE,TRUE,TRUE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,,FALSE,FALSE,3.044636472,0,0,,20/03/2020,31/03/2020,13/05/2020,2,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-2,DUN-NEW-f8ce3686,NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account). Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x1382,x0072,x0692,x1392,x1458,x1386",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.727733939,0.1517319,0,,20/03/2020,,,-1,2,FALSE,26,27,1471,609,,MANUAL_POSSIBLY,217.7338079,47.36827427,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-3,DUN-NEW-f8ce3686,NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.710120264,0.23608607,2,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-4,DUN-NEW-f8ce3686,CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.3839403,0.13700047,1,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-5,DUN-NEW-f8ce3686,CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.716661742,0.29153365,2,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-6,DUN-NEW-f8ce3686,CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.396689596,0.17122613,1,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-7,DUN-NEW-f8ce3686,CC(=O)NCCn1cc(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc21,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.439204126,0.17235783,2,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-8,DUN-NEW-f8ce3686,CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.097489698,0.079687625,0,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-9,DUN-NEW-f8ce3686,CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.145318544,0.09421679,1,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-11,DUN-NEW-f8ce3686,CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,,FALSE,FALSE,2.329096416,0.16859458,2,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-12,DUN-NEW-f8ce3686,CC(=O)NCCc1c[nH]c2ccc(C#N)cc12,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account). Hi, here is a quick idea for growing the fluoroindole fragment (x010) via merging with other fragments and aiming to harness a Met-chloro halogen bond. Best wishes, Matthias Cl added to interact with Met 165. Very interesting idea - submitted on github (https://github. com/m2ms/fragalysis-frontend/issues/169). Substitutes x0104 -F substituent with -CN due to visual inspection of overlapping nitrile spatial orientation in x0305 and x1249 (suggested by Frank von Delft).",,,"x0104,x0434,x0072,x0678,x1458",,,,,,,FALSE,FALSE,2.148502159,0.082225405,1,,20/03/2020,,,-1,2,FALSE,26,27,1569,638,,MANUAL_POSSIBLY,230.6547002,49.03162869,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-13,DUN-NEW-f8ce3686,CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12,,Duncan Miller,FALSE,TRUE,TRUE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,,FALSE,FALSE,2.162687653,0,0,,20/03/2020,,07/05/2020,2,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-14,DUN-NEW-f8ce3686,CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21,,Duncan Miller,FALSE,TRUE,TRUE,FALSE,TRUE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",x10049,x10049,x10049,Moonshot - other active site,,,TRUE,TRUE,2.376378843,0.053984884,0,,20/03/2020,31/03/2020,20/05/2020,2,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-15,DUN-NEW-f8ce3686,O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.701621392,0.16543023,1,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-16,DUN-NEW-f8ce3686,O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.719768963,0.1628199,2,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-17,DUN-NEW-f8ce3686,Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.737440755,0.16067424,2,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-18,DUN-NEW-f8ce3686,Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.719758506,0.16389996,1,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-19,DUN-NEW-f8ce3686,Cn1ccc2cccc(N(CCNS(C)(=O)=O)C(=O)Cc3cccnc3)c21,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.686119687,0.13878131,1,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-20,DUN-NEW-f8ce3686,CS(=O)(=O)NCCN(C(=O)Cc1cccnc1)c1cccc2cc[nH]c12,,Duncan Miller,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,2.667391652,0.13776445,1,,20/03/2020,,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-21,DUN-NEW-f8ce3686,CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12,,Duncan Miller,FALSE,TRUE,FALSE,FALSE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,,FALSE,FALSE,2.337083516,0.23711424,2,,20/03/2020,17/04/2020,,-1,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-22,DUN-NEW-f8ce3686,CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1,,Duncan Miller,FALSE,TRUE,TRUE,TRUE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",10.6,4.974694135,"x0072,x1458",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.705353132,0,0,20/03/2020,20/03/2020,17/04/2020,13/05/2020,2,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-23,DUN-NEW-f8ce3686,O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1,CC(=O)NC1=NC=2C(=CC=CC2S1)S(=O)(=O)NCCC=3C=CC=CC3,Duncan Miller,FALSE,TRUE,TRUE,TRUE,TRUE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",18.9,4.723538196,"x0072,x1458",x10899,x10899,x10899,Chloroacetamide,,,FALSE,FALSE,2.207001423,0,0,20/03/2020,20/03/2020,17/04/2020,30/06/2020,3,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-24,DUN-NEW-f8ce3686,CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12,CC(=O)NCCC1=CNC2=C1C=CC=C2CN1CCN(CC1)C(C)=O,Duncan Miller,FALSE,TRUE,TRUE,TRUE,TRUE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",17.4,4.759450752,"x0072,x1458",x10506,x10506,x10506,Chloroacetamide,,piperazine-chloroacetamide,FALSE,FALSE,2.404105165,0.06477144,0,20/03/2020,20/03/2020,17/04/2020,16/06/2020,3,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUN-NEW-f8ce3686-25,DUN-NEW-f8ce3686,CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1,,Duncan Miller,FALSE,TRUE,TRUE,TRUE,FALSE,"Merging of x0072 with x1458 to combine the covalent warhead of x1458 with the sulfonamide fragment x1458 (Designs arrived at by overlay of crystal structures in Biovia Discovery Viewer, and identifying common vectors for fragment growth/merging by eye, with synthetic accessibility taken into account).",,,"x0072,x1458",,,,,,,FALSE,FALSE,2.307858751,0.16122499,2,,20/03/2020,17/04/2020,24/06/2020,3,2,FALSE,26,27,304,45,45,MANUAL,13.41521739,13.70208261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1ea6d4ee-1,SAL-INS-1ea6d4ee,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1Oc1ccc(F)cc1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,Combining fragments. Sorry about the chiral centre! May be worth trying both enantiomers / racemic especially in the case of the phenol variants due to the flexible chain,,,"x0759,x1308,x1358,x1402",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.856088722,0.65075105,,,20/03/2020,,,-1,2,FALSE,43,4,174,27,27,MANUAL_POSSIBLY,7.342380952,10.30264762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1ea6d4ee-2,SAL-INS-1ea6d4ee,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)C[C@@H]1Oc1ccc(F)cc1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,Combining fragments. Sorry about the chiral centre! May be worth trying both enantiomers / racemic especially in the case of the phenol variants due to the flexible chain,,,"x0759,x1308,x1358,x1402",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.108727494,0.6606752,,,20/03/2020,,,-1,2,FALSE,43,4,174,27,27,MANUAL_POSSIBLY,7.342380952,10.30264762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1ea6d4ee-3,SAL-INS-1ea6d4ee,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)[C@@H](CCc2ccccc2O)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,Combining fragments. Sorry about the chiral centre! May be worth trying both enantiomers / racemic especially in the case of the phenol variants due to the flexible chain,,,"x0759,x1308,x1358,x1402",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.086337835,0.43029392,3,,20/03/2020,,,-1,2,FALSE,43,4,174,27,27,MANUAL_POSSIBLY,7.342380952,10.30264762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1ea6d4ee-4,SAL-INS-1ea6d4ee,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](CCc2ccccc2O)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,Combining fragments. Sorry about the chiral centre! May be worth trying both enantiomers / racemic especially in the case of the phenol variants due to the flexible chain,,,"x0759,x1308,x1358,x1402",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.850682522,0.4192224,3,,20/03/2020,,,-1,2,FALSE,43,4,174,27,27,MANUAL_POSSIBLY,7.342380952,10.30264762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-NEW-5f56c3bc-1,HAN-NEW-5f56c3bc,Cc1ncncc1NC(=O)Nc1ccccc1,,Hannah Stewart,FALSE,TRUE,TRUE,FALSE,FALSE,"Design carried out my eye looking at merging and linking fragments. Designs include linking of fragments 0072 with 0104; 0107 with 0434, 0434 with 0540, 1493 with 1040, 1375 with 0107.",,,"x0072,x0104,x0107,x0434,x0540,x1375,x1493",,,,,,3-aminopyridine-like,FALSE,FALSE,1.951439894,0,0,,20/03/2020,31/03/2020,17/04/2020,2,2,FALSE,5,4,187,31,31,MANUAL,1.368522727,13.73326705,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-NEW-5f56c3bc-2,HAN-NEW-5f56c3bc,CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(C)cc12,,Hannah Stewart,FALSE,FALSE,FALSE,FALSE,FALSE,"Design carried out my eye looking at merging and linking fragments. Designs include linking of fragments 0072 with 0104; 0107 with 0434, 0434 with 0540, 1493 with 1040, 1375 with 0107.",,,"x0072,x0104,x0107,x0434,x0540,x1375,x1493",,,,,,,FALSE,FALSE,2.503728784,0.16614819,2,,20/03/2020,,,-1,2,FALSE,5,4,187,31,31,MANUAL,1.368522727,13.73326705,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-NEW-5f56c3bc-4,HAN-NEW-5f56c3bc,CC(=O)NCCc1c[nH]c2c(CCCC3CN(C(=O)CCl)CCN3C(C)=O)cccc12,,Hannah Stewart,FALSE,FALSE,FALSE,FALSE,FALSE,"Design carried out my eye looking at merging and linking fragments. Designs include linking of fragments 0072 with 0104; 0107 with 0434, 0434 with 0540, 1493 with 1040, 1375 with 0107.",,,"x0072,x0104,x0107,x0434,x0540,x1375,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.201227995,0.6690857,,,20/03/2020,,,-1,2,FALSE,5,4,187,31,31,MANUAL,1.368522727,13.73326705,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-NEW-5f56c3bc-5,HAN-NEW-5f56c3bc,CC(=O)N(CCCC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)c1cnccc1C,,Hannah Stewart,FALSE,FALSE,FALSE,FALSE,FALSE,"Design carried out my eye looking at merging and linking fragments. Designs include linking of fragments 0072 with 0104; 0107 with 0434, 0434 with 0540, 1493 with 1040, 1375 with 0107.",,,"x0072,x0104,x0107,x0434,x0540,x1375,x1493",,,,,,,FALSE,FALSE,3.378749529,0.24419472,2,,20/03/2020,,,-1,2,FALSE,5,4,187,31,31,MANUAL,1.368522727,13.73326705,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-1,SAL-INS-1c7a5a55,CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,2.89180811,0.42692888,4,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-2,SAL-INS-1c7a5a55,CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1c[nH]cn1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.34241081,0.44917104,5,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-3,SAL-INS-1c7a5a55,CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1c[nH]cn1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.578674868,0.7674349,,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-4,SAL-INS-1c7a5a55,CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1c[nH]cn1)c1c[nH]cn1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.971710039,0.75217444,,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-5,SAL-INS-1c7a5a55,O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,2.951138723,0.66741097,,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-6,SAL-INS-1c7a5a55,O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2c[nH]cn2)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.621038382,0.7880344,,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-7,SAL-INS-1c7a5a55,Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2ccccc2)c1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.15078883,0.23262684,2,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-8,SAL-INS-1c7a5a55,O=C(CCl)N(c1ccc(F)cc1Cc1ccccc1)C1C=CS(=O)(=O)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.171776185,0.23759256,2,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-9,SAL-INS-1c7a5a55,Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2c[nH]cn2)c1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.767893428,0.33056393,2,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-10,SAL-INS-1c7a5a55,O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,,FALSE,FALSE,3.789780241,0.26738268,1,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-11,SAL-INS-1c7a5a55,O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.821729557,0.20262115,1,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-1c7a5a55-12,SAL-INS-1c7a5a55,O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,By eye as all others submitted. Combining fragments and adding in imidazoles to try and make extra H bonds with pocket,,,"x0734,x1374,x1385,x1392,x1458",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.422551703,0.33384237,3,,20/03/2020,,,-1,2,FALSE,43,12,121,21,21,MANUAL_POSSIBLY,10.14939394,10.28765152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-a5f8a8b9-1,SAL-INS-a5f8a8b9,N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Looking at the dimer interface (near fragment X_0887), the Ser1 and Arg4 in particular seem to play a part in binding to the other chain. Suggested peptide binding motif SGFR (although the phenylalanine side-chain is more for internal tertiary structure within its own chain rather than an interaction with the other chain). I have also included an uncharged analogue with acetylated N-terminus, amide C-terminus and citrulline for arginine. Fragment 887 is not on the list so I have chosen a random fragement as this is a required field",,,x0874,,,,,,Ugi,FALSE,FALSE,3.290470264,0.31247154,1,,20/03/2020,,,-1,2,FALSE,43,2,554,90,90,MANUAL_POSSIBLY,12.11030722,11.18661367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-a5f8a8b9-2,SAL-INS-a5f8a8b9,CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Looking at the dimer interface (near fragment X_0887), the Ser1 and Arg4 in particular seem to play a part in binding to the other chain. Suggested peptide binding motif SGFR (although the phenylalanine side-chain is more for internal tertiary structure within its own chain rather than an interaction with the other chain). I have also included an uncharged analogue with acetylated N-terminus, amide C-terminus and citrulline for arginine. Fragment 887 is not on the list so I have chosen a random fragement as this is a required field",,,x0874,,,,,,Ugi,FALSE,FALSE,3.321186799,0.39935946,3,,20/03/2020,,,-1,2,FALSE,43,2,554,90,90,MANUAL_POSSIBLY,12.11030722,11.18661367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-ec9c7557-1,NAU-LAT-ec9c7557,CC(=O)Nc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary",,,x1093,,,,,,,FALSE,FALSE,1.997694325,0.1707991,2,,20/03/2020,,,-1,2,FALSE,172,7,396,58,58,DOCKING,11.615,10.52352373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-ec9c7557-2,NAU-LAT-ec9c7557,O=C1Nc2c(cc(-c3ccncc3)cc2C(F)(F)F)C1=O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary",,,x1093,,,,,,Isatins,FALSE,FALSE,2.568642029,0.081000656,1,,20/03/2020,,,-1,2,FALSE,172,7,396,58,58,DOCKING,11.615,10.52352373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-ec9c7557-3,NAU-LAT-ec9c7557,CN1CCN(C(=O)COc2cccc3c2cnn3-c2ccccc2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary",,,x1093,,,,,,,FALSE,FALSE,2.0921137,0.16163337,1,,20/03/2020,,,-1,2,FALSE,172,7,396,58,58,DOCKING,11.615,10.52352373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-ec9c7557-4,NAU-LAT-ec9c7557,O=C1C(=O)N(CCn2nnnc2S(=O)(=O)Cc2ccccc2)c2ccccc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary",,,x1093,,,,,,Isatins,FALSE,FALSE,2.513580237,0.113128304,1,,20/03/2020,,,-1,2,FALSE,172,7,396,58,58,DOCKING,11.615,10.52352373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-ec9c7557-5,NAU-LAT-ec9c7557,O=C1Nc2ccccc2C1(c1ccccc1)c1ccccc1O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary",,,x1093,,,,,,3-aminopyridine-like,FALSE,FALSE,2.598853636,0.32815722,2,,20/03/2020,,,-1,2,FALSE,172,7,396,58,58,DOCKING,11.615,10.52352373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-ec9c7557-6,NAU-LAT-ec9c7557,O=C(O)c1ccc(Cn2cc(Cn3nc(-c4ccccc4)c4ccccc43)nn2)cc1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary",,,x1093,,,,,,,FALSE,FALSE,2.239982824,0.163648,2,,20/03/2020,,,-1,2,FALSE,172,7,396,58,58,DOCKING,11.615,10.52352373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-ec9c7557-7,NAU-LAT-ec9c7557,O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2C12Oc1ccccc1O2,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Saw the post on Practical Fragments blog and Fragalysis page, decided to do some docking, using UCSF Chimera/AutoDock Vina. First screened some popular fragments, heterocycles etc, then combined them and docked again. Synthesis for most proposed compounds seems to be fairly straightforward, allowing for lots of variations for lead optimization. Can help with synthesis planning if necessary",,,x1093,,,,,,,FALSE,FALSE,2.975252761,0.60683703,,,20/03/2020,,,-1,2,FALSE,172,7,396,58,58,DOCKING,11.615,10.52352373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-cce853d0-1,AGN-NEW-cce853d0,C=CC(=O)Nc1c(C)cccc1CC(=O)Nc1cccnc1Cl,,Agnieszka Bronowska,FALSE,TRUE,FALSE,FALSE,FALSE,Structure-guided growth of X0434 into the covalent fragment (using SeeSAR9),,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.273013331,0.17056331,2,,20/03/2020,17/04/2020,,-1,2,FALSE,54,3,77,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-cce853d0-2,AGN-NEW-cce853d0,C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided growth of X0434 into the covalent fragment (using SeeSAR9),,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.37470684,0.17533858,2,,20/03/2020,,,-1,2,FALSE,54,3,77,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AGN-NEW-cce853d0-3,AGN-NEW-cce853d0,C=CC(=O)Nc1c(C)ccc(C)c1CC(=O)Nc1cccnc1Cl,,Agnieszka Bronowska,FALSE,FALSE,FALSE,FALSE,FALSE,Structure-guided growth of X0434 into the covalent fragment (using SeeSAR9),,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.43088665,0.27307814,2,,20/03/2020,,,-1,2,FALSE,54,3,77,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-1,SAL-INS-68b48d12,N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,Ugi,FALSE,FALSE,3.284677956,0.31590998,2,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-2,SAL-INS-68b48d12,CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(N)=O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,Ugi,FALSE,FALSE,3.321186799,0.3906287,3,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-3,SAL-INS-68b48d12,N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,,FALSE,FALSE,3.485059798,0.3352123,1,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-4,SAL-INS-68b48d12,CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,,FALSE,FALSE,3.546565213,0.42001176,3,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-5,SAL-INS-68b48d12,N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,,FALSE,FALSE,3.686944628,0.33114693,2,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-6,SAL-INS-68b48d12,CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,,FALSE,FALSE,3.746175737,0.36261055,3,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-7,SAL-INS-68b48d12,N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,Ugi,FALSE,FALSE,3.489950664,0.3089454,2,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-8,SAL-INS-68b48d12,CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(N)=O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,Ugi,FALSE,FALSE,3.524960205,0.39743215,3,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-9,SAL-INS-68b48d12,N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,Ugi,FALSE,FALSE,3.697605381,0.36941487,3,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-10,SAL-INS-68b48d12,CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,,FALSE,FALSE,3.73585471,0.44835788,4,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-11,SAL-INS-68b48d12,N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,Ugi,FALSE,FALSE,3.497766296,0.3585165,2,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-INS-68b48d12-12,SAL-INS-68b48d12,CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O,,Sally Mcgrath,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. As with previously submitted peptides, targeting the dimer interface. Natural sequence is SGFR which has been submitted previously. These are alternative suggestions of SFGR, SFFR, SWFR, SWGR, SWSR and SFSR (however these last two have the unnatural D-serine) to attempt to optimise interactions with the pocket. Along with all peptides I have included a non-charged analogue. Again I have picked a random fragment id as 887 is not there",,,x0874,,,,,,Ugi,FALSE,FALSE,3.537120573,0.44820023,3,,20/03/2020,,,-1,2,FALSE,43,12,454,71,71,MANUAL_POSSIBLY,8.518760684,11.99896368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-26382800-1,ANN-UNI-26382800,CCNc1ccc(-c2cccc(=O)[nH]2)cn1,,Anna Cederbalk,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores",,,"x0104,x0305,x0434,x0678,x1093,x1249",,,,,,,FALSE,FALSE,2.30854881,0.083783045,1,,20/03/2020,,,-1,2,FALSE,11,7,375,57,57,DOCKING,8.026896552,12.79518276,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-26382800-2,ANN-UNI-26382800,CCNc1ccc(-c2cnco2)cn1,,Anna Cederbalk,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores",,,"x0104,x0305,x0434,x0678,x1093,x1249",,,,,,,FALSE,FALSE,2.424276083,0.08165698,1,,20/03/2020,,,-1,2,FALSE,11,7,375,57,57,DOCKING,8.026896552,12.79518276,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-26382800-3,ANN-UNI-26382800,N#Cc1ccc(NC(=O)Nc2cccnc2)cc1,,Anna Cederbalk,FALSE,TRUE,TRUE,FALSE,FALSE,"The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores. The compounds were designed by conjugation of different fragments. The corresponding compounds were docked. The docking poses in pdb format are attached",,,"x0104,x0434,x1386,x0692,x0305,x0678,x1249,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.782734065,0,0,,20/03/2020,31/03/2020,09/04/2020,2,2,FALSE,11,7,1065,426,426,MANUAL_POSSIBLY,153.1271429,38.95548886,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-26382800-5,ANN-UNI-26382800,N#Cc1cccc(CC(=O)Nc2cccnc2)c1,,Anna Cederbalk,FALSE,TRUE,TRUE,FALSE,TRUE,"The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores",,,"x0104,x0305,x0434,x0678,x1093,x1249",x2600,x2600,x2600,Aminopyridine-like,5RGZ,3-aminopyridine-like,TRUE,TRUE,1.842104775,0,0,,20/03/2020,31/03/2020,17/04/2020,2,2,FALSE,11,7,375,57,57,DOCKING,8.026896552,12.79518276,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-26382800-6,ANN-UNI-26382800,COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1,,Anna Cederbalk,FALSE,TRUE,TRUE,FALSE,FALSE,"The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores",,,"x0104,x0305,x0434,x0678,x1093,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,1.693305269,0,0,,20/03/2020,31/03/2020,17/04/2020,2,2,FALSE,11,7,375,57,57,DOCKING,8.026896552,12.79518276,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-26382800-7,ANN-UNI-26382800,NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1,,Anna Cederbalk,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding modes of fragments 0104, 0305 and 1249 overlap (cluster 1) and the binding modes of fragments 0434, 0678 and 1093 overlap (cluster 2). As there was some structural overlap when superimposing the two clusters, hybrid analogues where designed. Furthermore, the CN of 0305 was replaced by bioisosteres. The design ideas shown had acceptable docking scores",,,"x0104,x0305,x0434,x0678,x1093,x1249",,,,,,,FALSE,FALSE,3.194332493,0.28666165,1,,20/03/2020,,,-1,2,FALSE,11,7,375,57,57,DOCKING,8.026896552,12.79518276,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-83e03154-1,SAM-UNK-83e03154,CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12,,Sam Walpole,FALSE,FALSE,FALSE,FALSE,FALSE,Adaptations of submissions SAM-UNK-903-1 and SAM-UNK-903-2 to introduce greater rigidity and therefore reduce the entropic penalty of binding,,,"x0072,x0104,x0387",,,,,,,FALSE,FALSE,2.885599094,0.3093386,5,,20/03/2020,,,-1,2,FALSE,5,3,143,18,18,MANUAL_POSSIBLY,46.78619048,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-83e03154-2,SAM-UNK-83e03154,CC(=O)NC=Cc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12,,Sam Walpole,FALSE,FALSE,FALSE,FALSE,FALSE,Adaptations of submissions SAM-UNK-903-1 and SAM-UNK-903-2 to introduce greater rigidity and therefore reduce the entropic penalty of binding,,,"x0072,x0104,x0387",,,,,,,FALSE,FALSE,2.974284828,0.41895348,,,20/03/2020,,,-1,2,FALSE,5,3,143,18,18,MANUAL_POSSIBLY,46.78619048,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-83e03154-3,SAM-UNK-83e03154,CC(=O)NC=Cc1c[nH]c2c(C=CNS(C)(=O)=O)cc(F)cc12,,Sam Walpole,FALSE,FALSE,FALSE,FALSE,FALSE,Adaptations of submissions SAM-UNK-903-1 and SAM-UNK-903-2 to introduce greater rigidity and therefore reduce the entropic penalty of binding,,,"x0072,x0104,x0387",,,,,,,FALSE,FALSE,3.459530982,0.42351714,7,,20/03/2020,,,-1,2,FALSE,5,3,143,18,18,MANUAL_POSSIBLY,46.78619048,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-e960e883-1,CHR-SOS-e960e883,NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCCC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination of X_0678 and X_0946 - Combination of cyclopentyl version of X_0678 and X_0946 - Combination of cyclobutyl version of X_0678 and X_0946 - Combination of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclopentyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclobutyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.404806828,0.23084801,2,,20/03/2020,,,-1,2,FALSE,101,6,497,71,71,MANUAL_POSSIBLY,26.58575758,16.17343939,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-e960e883-2,CHR-SOS-e960e883,NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination of X_0678 and X_0946 - Combination of cyclopentyl version of X_0678 and X_0946 - Combination of cyclobutyl version of X_0678 and X_0946 - Combination of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclopentyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclobutyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.400909524,0.22201453,2,,20/03/2020,,,-1,2,FALSE,101,6,497,71,71,MANUAL_POSSIBLY,26.58575758,16.17343939,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-e960e883-3,CHR-SOS-e960e883,NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination of X_0678 and X_0946 - Combination of cyclopentyl version of X_0678 and X_0946 - Combination of cyclobutyl version of X_0678 and X_0946 - Combination of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclopentyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclobutyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.357343252,0.18519035,2,,20/03/2020,,,-1,2,FALSE,101,6,497,71,71,MANUAL_POSSIBLY,26.58575758,16.17343939,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-e960e883-4,CHR-SOS-e960e883,Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination of X_0678 and X_0946 - Combination of cyclopentyl version of X_0678 and X_0946 - Combination of cyclobutyl version of X_0678 and X_0946 - Combination of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclopentyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclobutyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.499267662,0.22973675,2,,20/03/2020,,,-1,2,FALSE,101,6,497,71,71,MANUAL_POSSIBLY,26.58575758,16.17343939,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-e960e883-5,CHR-SOS-e960e883,Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination of X_0678 and X_0946 - Combination of cyclopentyl version of X_0678 and X_0946 - Combination of cyclobutyl version of X_0678 and X_0946 - Combination of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclopentyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclobutyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.497045717,0.2235994,2,,20/03/2020,,,-1,2,FALSE,101,6,497,71,71,MANUAL_POSSIBLY,26.58575758,16.17343939,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-e960e883-6,CHR-SOS-e960e883,Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination of X_0678 and X_0946 - Combination of cyclopentyl version of X_0678 and X_0946 - Combination of cyclobutyl version of X_0678 and X_0946 - Combination of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclopentyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation - Combination of cyclobutyl version of X_0678 and X_0946 with methyl substitution to lock pyridine conformation.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.457463276,0.18646422,2,,20/03/2020,,,-1,2,FALSE,101,6,497,71,71,MANUAL_POSSIBLY,26.58575758,16.17343939,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-f7373dd1-1,CHR-SOS-f7373dd1,O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination X_0678 and X0946 without sulphonamide - Combination X_0678 and pyridine version X0946 without sulphonamide - Combination X_0678 and methylthiazole isostere version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and X0946 without sulphonamide - Combination cyclopentyl version X_0678 and pyridine version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and methylthiazole isostere version X0946 without sulfonamide.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.116727854,0.1804161,1,,21/03/2020,,,-1,2,FALSE,101,6,501,60,60,MANUAL_POSSIBLY,27.78666667,18.25474242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-f7373dd1-2,CHR-SOS-f7373dd1,O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination X_0678 and X0946 without sulphonamide - Combination X_0678 and pyridine version X0946 without sulphonamide - Combination X_0678 and methylthiazole isostere version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and X0946 without sulphonamide - Combination cyclopentyl version X_0678 and pyridine version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and methylthiazole isostere version X0946 without sulfonamide.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.348744659,0.1827103,1,,21/03/2020,,,-1,2,FALSE,101,6,501,60,60,MANUAL_POSSIBLY,27.78666667,18.25474242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-f7373dd1-3,CHR-SOS-f7373dd1,Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination X_0678 and X0946 without sulphonamide - Combination X_0678 and pyridine version X0946 without sulphonamide - Combination X_0678 and methylthiazole isostere version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and X0946 without sulphonamide - Combination cyclopentyl version X_0678 and pyridine version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and methylthiazole isostere version X0946 without sulfonamide.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.729358453,0.20846578,2,,21/03/2020,,,-1,2,FALSE,101,6,501,60,60,MANUAL_POSSIBLY,27.78666667,18.25474242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-f7373dd1-4,CHR-SOS-f7373dd1,O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-Based Design: - Combination X_0678 and X0946 without sulphonamide - Combination X_0678 and pyridine version X0946 without sulphonamide - Combination X_0678 and methylthiazole isostere version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and X0946 without sulphonamide - Combination cyclopentyl version X_0678 and pyridine version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and methylthiazole isostere version X0946 without sulfonamide.",,,"x0678,x0946",,,,,,3-aminopyridine-like,TRUE,TRUE,2.109486548,0.05474996,0,,21/03/2020,31/03/2020,27/04/2020,2,2,FALSE,101,6,501,60,60,MANUAL_POSSIBLY,27.78666667,18.25474242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-f7373dd1-5,CHR-SOS-f7373dd1,O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination X_0678 and X0946 without sulphonamide - Combination X_0678 and pyridine version X0946 without sulphonamide - Combination X_0678 and methylthiazole isostere version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and X0946 without sulphonamide - Combination cyclopentyl version X_0678 and pyridine version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and methylthiazole isostere version X0946 without sulfonamide.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.352729973,0.18269816,1,,21/03/2020,,,-1,2,FALSE,101,6,501,60,60,MANUAL_POSSIBLY,27.78666667,18.25474242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-f7373dd1-6,CHR-SOS-f7373dd1,Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: - Combination X_0678 and X0946 without sulphonamide - Combination X_0678 and pyridine version X0946 without sulphonamide - Combination X_0678 and methylthiazole isostere version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and X0946 without sulphonamide - Combination cyclopentyl version X_0678 and pyridine version X0946 without sulphonamide - Combination cyclopentyl version X_0678 and methylthiazole isostere version X0946 without sulfonamide.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.752593936,0.21499753,2,,21/03/2020,,,-1,2,FALSE,101,6,501,60,60,MANUAL_POSSIBLY,27.78666667,18.25474242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRI-UNI-97428359-1,TRI-UNI-97428359,O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1,,Trippier Lab,FALSE,TRUE,TRUE,FALSE,FALSE,In house compounds with know synthetic route,,,x0434,,,,,,,TRUE,TRUE,1.924755394,0,0,,21/03/2020,31/03/2020,27/04/2020,2,2,FALSE,3,3,46,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRI-UNI-97428359-2,TRI-UNI-97428359,Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1,,Trippier Lab,FALSE,FALSE,FALSE,FALSE,FALSE,In house compounds with know synthetic route,,,x0434,,,,,,,FALSE,FALSE,1.980850745,0.13027962,1,,21/03/2020,,,-1,2,FALSE,3,3,46,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRI-UNI-97428359-3,TRI-UNI-97428359,O=C(NCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)NCc1ccccn1,,Trippier Lab,FALSE,FALSE,FALSE,FALSE,FALSE,In house compounds with know synthetic route,,,x0434,,,,,,,FALSE,FALSE,2.15765899,0.10810624,1,,21/03/2020,,,-1,2,FALSE,3,3,46,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-59746812-1,CHR-SOS-59746812,O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design: - Combination of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker - Combination of cyclopentyl version of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.108452115,0.21019568,2,,21/03/2020,,,-1,2,FALSE,101,6,457,71,71,MANUAL,23.90393939,16.65192424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-59746812-2,CHR-SOS-59746812,O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design: - Combination of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker - Combination of cyclopentyl version of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.325336138,0.2122678,2,,21/03/2020,,,-1,2,FALSE,101,6,457,71,71,MANUAL,23.90393939,16.65192424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-59746812-3,CHR-SOS-59746812,Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCC2)s1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design: - Combination of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker - Combination of cyclopentyl version of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.597720473,0.2715757,2,,21/03/2020,,,-1,2,FALSE,101,6,457,71,71,MANUAL,23.90393939,16.65192424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-59746812-4,CHR-SOS-59746812,Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design: - Combination of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker - Combination of cyclopentyl version of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.585327603,0.28435537,2,,21/03/2020,,,-1,2,FALSE,101,6,457,71,71,MANUAL,23.90393939,16.65192424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-59746812-5,CHR-SOS-59746812,O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design: - Combination of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker - Combination of cyclopentyl version of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.118249728,0.22200747,2,,21/03/2020,,,-1,2,FALSE,101,6,457,71,71,MANUAL,23.90393939,16.65192424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-59746812-6,CHR-SOS-59746812,O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design: - Combination of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker - Combination of cyclopentyl version of X_0678 and X_0946 with CH2 linker - Combination of X_0678 and pyridine version of X_0946 with CH2 linker - Combination of X_0678 and methyl-thiazole isostere of X_0946 with CH2 linker.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.325565339,0.28085577,2,,21/03/2020,,,-1,2,FALSE,101,6,457,71,71,MANUAL,23.90393939,16.65192424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-b301fc01-1,CHR-SOS-b301fc01,O=C(CC1(C#Cc2ccccn2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination X_0678 with X_0946 vector via rigid ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole - pyrimidine - pyridazine.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.744031721,0.26167786,3,,21/03/2020,,,-1,2,FALSE,101,7,265,34,34,MANUAL,21.09333333,18.28197917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-b301fc01-2,CHR-SOS-b301fc01,O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination X_0678 with X_0946 vector via rigid ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole - pyrimidine - pyridazine.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.707251656,0.2622121,3,,21/03/2020,,,-1,2,FALSE,101,7,265,34,34,MANUAL,21.09333333,18.28197917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-b301fc01-3,CHR-SOS-b301fc01,O=C(CC1(C#Cc2ccncc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination X_0678 with X_0946 vector via rigid ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole - pyrimidine - pyridazine.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.719475274,0.26213118,3,,21/03/2020,,,-1,2,FALSE,101,7,265,34,34,MANUAL,21.09333333,18.28197917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-b301fc01-4,CHR-SOS-b301fc01,Cn1cnc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination X_0678 with X_0946 vector via rigid ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole - pyrimidine - pyridazine.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.090595881,0.26454675,3,,21/03/2020,,,-1,2,FALSE,101,7,265,34,34,MANUAL,21.09333333,18.28197917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-b301fc01-5,CHR-SOS-b301fc01,O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination X_0678 with X_0946 vector via rigid ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole - pyrimidine - pyridazine.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.988307127,0.26359627,3,,21/03/2020,,,-1,2,FALSE,101,7,265,34,34,MANUAL,21.09333333,18.28197917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-b301fc01-6,CHR-SOS-b301fc01,O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination X_0678 with X_0946 vector via rigid ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole - pyrimidine - pyridazine.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.957673974,0.26159784,3,,21/03/2020,,,-1,2,FALSE,101,7,265,34,34,MANUAL,21.09333333,18.28197917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-b301fc01-7,CHR-SOS-b301fc01,O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination X_0678 with X_0946 vector via rigid ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole - pyrimidine - pyridazine.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.949360431,0.26169986,3,,21/03/2020,,,-1,2,FALSE,101,7,265,34,34,MANUAL,21.09333333,18.28197917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-1,CHR-SOS-54d5cf3e,O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.496154609,0.76699084,,,21/03/2020,,,-1,2,FALSE,101,9,248,34,34,MANUAL,20.26333333,18.03483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-2,CHR-SOS-54d5cf3e,O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.510304156,0.45964116,4,,21/03/2020,,,-1,2,FALSE,101,9,248,34,34,MANUAL,20.26333333,18.03483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-3,CHR-SOS-54d5cf3e,O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines. 1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0946,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.470419082,0.7681028,,,21/03/2020,,,-1,2,FALSE,101,9,1907,747,,MANUAL_POSSIBLY,259.1563584,53.17925202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-4,CHR-SOS-54d5cf3e,O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.486679537,0.45761082,4,,21/03/2020,,,-1,2,FALSE,101,9,248,34,34,MANUAL,20.26333333,18.03483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-5,CHR-SOS-54d5cf3e,Nc1nccc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.9779819,0.26231122,3,,21/03/2020,,,-1,2,FALSE,101,9,248,34,34,MANUAL,20.26333333,18.03483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-6,CHR-SOS-54d5cf3e,O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.223435474,0.2615059,3,,21/03/2020,,,-1,2,FALSE,101,9,248,34,34,MANUAL,20.26333333,18.03483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-7,CHR-SOS-54d5cf3e,O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.25971647,0.26149988,3,,21/03/2020,,,-1,2,FALSE,101,9,248,34,34,MANUAL,20.26333333,18.03483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-54d5cf3e-8,CHR-SOS-54d5cf3e,Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-Based Design: Combination of X_0678 with vector X_0946 via rigid ethynyl linker and basic moieties to interact with backbone carbonyl oxygen atoms R188/T190: - pyrrolidines - piperidines - aminopyrimidine - imidazole - pyrazines.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.108073683,0.26344007,3,,21/03/2020,,,-1,2,FALSE,101,9,248,34,34,MANUAL,20.26333333,18.03483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMD-UAU-3d234461-1,AMD-UAU-3d234461,COc1ccc2nccc(C(=O)NN)c2c1,,AMDG U,FALSE,TRUE,FALSE,FALSE,FALSE,"The design was made by eye, for hits 0072, and 0387, due to its proximity and electronic density, thinking of a drug that would act on the outside of the main structure, due to its geometric arrangement, volume and rigidity moiety. In addition, when proposing possible combinations, a similarity was found with the already known and approved drug Isoniazid, used in tuberculosis, which implies a relatively easy synthesis",,,"x0072,x0387",,,,,,,FALSE,FALSE,1.941985398,0.053954452,0,,21/03/2020,31/03/2020,,-1,2,FALSE,2,2,423,68,68,MANUAL_POSSIBLY,18.55478261,11.06871449,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMD-UAU-3d234461-2,AMD-UAU-3d234461,NNC(=O)c1ccc2ccc(O)cc2c1,,AMDG U,FALSE,FALSE,FALSE,FALSE,FALSE,"The design was made by eye, for hits 0072, and 0387, due to its proximity and electronic density, thinking of a drug that would act on the outside of the main structure, due to its geometric arrangement, volume and rigidity moiety. In addition, when proposing possible combinations, a similarity was found with the already known and approved drug Isoniazid, used in tuberculosis, which implies a relatively easy synthesis",,,"x0072,x0387",,,,,,,FALSE,FALSE,1.915339712,0.084576584,1,,21/03/2020,,,-1,2,FALSE,2,2,423,68,68,MANUAL_POSSIBLY,18.55478261,11.06871449,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-1,GIA-UNK-995df016,CC(C)C(=O)N1CCC(C(=O)SCF)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.684940962,0.2584591,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-2,GIA-UNK-995df016,CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.756022333,0.2583478,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-3,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)C2CC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.611615259,0.25784832,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-4,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)C2CCC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.579998824,0.2581306,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-5,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)C2CCCCC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.511120738,0.25854307,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-6,GIA-UNK-995df016,CC(=O)N1CCC(C(=O)SCF)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.696002853,0.1886292,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-7,GIA-UNK-995df016,CCC(=O)N1CCC(C(=O)SCF)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.688670079,0.2589147,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-8,GIA-UNK-995df016,CC(C)(C)C(=O)N1CCC(C(=O)SCF)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.756063505,0.25850913,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-9,GIA-UNK-995df016,CCC(C)C(=O)N1CCC(C(=O)SCF)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,3.164518148,0.32720444,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-10,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.244933559,0.25801584,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-11,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)c2ccco2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.599943933,0.25800717,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-12,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)c2cccs2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.5920652,0.25767475,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-13,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)C2CCCC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.53766882,0.25837648,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-14,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)c2ccccc2F)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.364677334,0.260152,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-15,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)c2cccc(F)c2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.372940521,0.26048753,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-16,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.303511949,0.25854865,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-995df016-17,GIA-UNK-995df016,O=C(SCF)C1CCN(C(=O)c2ccc[nH]2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by X1334_0 and following the series of chloroacetamides. Chloroacetamide is replaced by fluormethanesulfonammide, which could be considered a bioequivalent for that regarding lypophilicity. Moreover, it has not strong electrophilic properties if compared to primary chloride, decreasing the potential of genotoxicity of the whole molecule. Moreover, this fragment is similar to that of fluticasone propionate and fluticasone furoate, which are a respiratory corticosteorids. Compared to the original chlrooacetamide series, the isonipecotic acid will have a reverse way of binding (halogen on the carboxylic side of the isonipecotic acid; while alkylamide on the aminic side). This modfiication makes synthesis more simple and gives the possibility to explore also aromatic rings as lypophylic substituents instead of isopropyl. Fluorine on aromatic ring could change electronic state of benzene without any great steric hindrance. This is particular important because eventual methabolism will produce benzoic acid, instead of genotoxic anilines Easy synthesis (4 or 5 steps) is supposed. Ethylisonipecotate (fully commercial available) + alkyl or alry carboxylic acid (amidathion, carboxylic acids are fully commercially available) (1st step). Then hydrolysis of the ester (2nd step), formation of thioamide (2 or 3 steps involved, reactants are fully commercially available). No special catalyst needed",,,x1334,,,,,,,FALSE,FALSE,2.83006158,0.2585359,2,,21/03/2020,,,-1,2,FALSE,97,17,1416,195,195,MANUAL_POSSIBLY,16.97179972,11.97895335,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-eaadd1d4-1,GIA-UNK-eaadd1d4,O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"Eye, bioequivalents replacement. With respect to the inspired and reported fragments, as a nucleophilic residue is supposed to attack the chloromethilene group, in order to create a covalent inhibition. In order to remove the toxicity of primary chloride (high electrophilicity toward other biological targets), there is replace with a hydrogen bonding acceptor (will create hydrogen bonding with OH or SH or NH residue responsible of the nucleophilic attack). Amide carbonyls can also be replaced by bioequivalents (methylene, sulfonyl). Aromatic group can be replaced with several alkyl or aryl substituents. Tetrahydropyran could be replaced with other HBA groups. Simple synthesis. Three or four synthesis step",,,"x1249,x1385,x1402,x1412",,,,,,,TRUE,TRUE,1.856864703,0,0,,21/03/2020,31/03/2020,17/04/2020,2,2,FALSE,97,3,713,104,104,MANUAL_POSSIBLY,14.17424411,11.41817323,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-eaadd1d4-2,GIA-UNK-eaadd1d4,O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Eye, bioequivalents replacement. With respect to the inspired and reported fragments, as a nucleophilic residue is supposed to attack the chloromethilene group, in order to create a covalent inhibition. In order to remove the toxicity of primary chloride (high electrophilicity toward other biological targets), there is replace with a hydrogen bonding acceptor (will create hydrogen bonding with OH or SH or NH residue responsible of the nucleophilic attack). Amide carbonyls can also be replaced by bioequivalents (methylene, sulfonyl). Aromatic group can be replaced with several alkyl or aryl substituents. Tetrahydropyran could be replaced with other HBA groups. Simple synthesis. Three or four synthesis step",,,"x1249,x1385,x1402,x1412",,,,,,,FALSE,FALSE,2.158219063,0.074099354,0,,21/03/2020,,,-1,2,FALSE,97,3,713,104,104,MANUAL_POSSIBLY,14.17424411,11.41817323,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-eaadd1d4-3,GIA-UNK-eaadd1d4,O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"Eye, bioequivalents replacement. With respect to the inspired and reported fragments, as a nucleophilic residue is supposed to attack the chloromethilene group, in order to create a covalent inhibition. In order to remove the toxicity of primary chloride (high electrophilicity toward other biological targets), there is replace with a hydrogen bonding acceptor (will create hydrogen bonding with OH or SH or NH residue responsible of the nucleophilic attack). Amide carbonyls can also be replaced by bioequivalents (methylene, sulfonyl). Aromatic group can be replaced with several alkyl or aryl substituents. Tetrahydropyran could be replaced with other HBA groups. Simple synthesis. Three or four synthesis step",,,"x1249,x1385,x1402,x1412",,,,,,,TRUE,TRUE,1.901298514,0,0,,21/03/2020,31/03/2020,17/04/2020,2,2,FALSE,97,3,713,104,104,MANUAL_POSSIBLY,14.17424411,11.41817323,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-1,CHR-SOS-7098f804,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Niclosamide. https://www. drugbank. ca/drugs/DB06803",,,",x0107,x0946,x0195,x0161,x0678",,,,,,,TRUE,TRUE,1.886025807,0,0,,21/03/2020,21/04/2020,01/06/2020,3,2,FALSE,101,22,4991,2031,,MANUAL_POSSIBLY,729.6051088,114.2790959,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-2,CHR-SOS-7098f804,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.716026565,0,0,,21/03/2020,31/03/2020,20/05/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-3,CHR-SOS-7098f804,O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.72214153,0.0824046,0,,21/03/2020,31/03/2020,13/05/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-4,CHR-SOS-7098f804,O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.584975734,0,0,,21/03/2020,31/03/2020,09/04/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-5,CHR-SOS-7098f804,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1O,,Chris De Graaf,FALSE,TRUE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.610071875,0,0,,21/03/2020,31/03/2020,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-6,CHR-SOS-7098f804,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.387523118,0,0,,21/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-7,CHR-SOS-7098f804,O=C(Nc1ccccc1)c1cc(Cl)ccc1O,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.451267543,0,0,,21/03/2020,31/03/2020,09/04/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-8,CHR-SOS-7098f804,O=C(Nc1ccccc1)c1cccc(Cl)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.240926067,0,0,,21/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-9,CHR-SOS-7098f804,O=C(Nc1ccccc1)c1ccccc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.057449552,0,0,,21/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-10,CHR-SOS-7098f804,O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O,,Chris De Graaf,FALSE,TRUE,TRUE,TRUE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",24.2,4.616184634,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,1.974902811,0,0,22/03/2020,22/03/2020,31/03/2020,13/05/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-11,CHR-SOS-7098f804,O=C(Nc1cccnc1)c1cc(Cl)ccc1O,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.743842543,0,0,,22/03/2020,31/03/2020,09/04/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-12,CHR-SOS-7098f804,O=C(Nc1cccnc1)c1cccc(Cl)c1,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.546221719,0,0,,22/03/2020,31/03/2020,09/04/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-13,CHR-SOS-7098f804,O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,1.928304808,0.08911269,1,,22/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-14,CHR-SOS-7098f804,O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1,,Chris De Graaf,FALSE,TRUE,TRUE,TRUE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",39.1,4.407823243,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,1.708929367,0,0,22/03/2020,22/03/2020,31/03/2020,20/05/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-15,CHR-SOS-7098f804,NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,1.97276774,0.0856814,1,,22/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-16,CHR-SOS-7098f804,O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,1.743489716,0.07571923,0,,22/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-17,CHR-SOS-7098f804,NS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2cccnc2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,2.059949241,0.087947115,1,,22/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-18,CHR-SOS-7098f804,O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,1.808378579,0.13213469,1,,22/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-19,CHR-SOS-7098f804,NS(=O)(=O)c1ccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)cc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,2.047418472,0.13170606,1,,22/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-21,CHR-SOS-7098f804,O=C(Nc1cnccc1Cl)c1cccc(Cl)c1,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,TRUE,TRUE,1.792497351,0,0,,22/03/2020,31/03/2020,13/05/2020,2,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-7098f804-22,CHR-SOS-7098f804,NS(=O)(=O)c1cccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) The recently reported niclosamide hit (not reviewed pre-print, https://www. biorxiv. org/content/10. 1101/2020. 02. 25. 965582v2) The N-phenylbenzamide scaffold of Niclosamide may bind in similar way as the benzamide (X_0678) and (di)phenylurea (X_0434) scaffolds observed in several fragments. Obviously early days and appreciating that recognising simple substructures between hits and assuming they bind in a similar manner can be deceiving. I have therefore also included 9 designs to efficiently explore simple SAR around the putative niclosamide hit, which can be helpful to provide more confidence in the binding mode hypothesis and customise/extend the scope of the associated designs. The cross-over designs include: - Incorporation of the 3-pyridine nitrogen H-bond acceptor targeting H163 in the S1 pocket into the niclosamide N-phenylbenzamide scaffold - Exploration of different vectors and linkers to grow from the lipophilic S1' pocket into the S3 pocket with and without the sulphonamide of X_0161/X_0195/X_0946",,,"x0107,x0161,x0195,x0678,x0946",,,,,,,FALSE,FALSE,2.117153897,0.2169243,2,,22/03/2020,,,-1,2,FALSE,101,22,2441,366,366,MANUAL,23.72152174,13.93105072,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-cf069e49-1,AVI-UNI-cf069e49,CN1CCn2c(cc(C3=CC(=O)CO3)c(-c3coc4ncccc34)c2=O)C1,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,"x0104,x1093",,,,,,,FALSE,FALSE,3.543237204,0.5765604,,,22/03/2020,,,-1,2,FALSE,9,2,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-cf069e49-2,AVI-UNI-cf069e49,CN1Cc2cc(C3=CC(=O)CO3)c(-c3coc4ncccc34)c(=O)n2CC1C1CCNC(=O)C1,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,"x0104,x1093",,,,,,,FALSE,FALSE,4.50287363,0.8594731,,,22/03/2020,,,-1,2,FALSE,9,2,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-1,BAR-COM-21d20d65,NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.916173431,0.2624401,1,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-2,BAR-COM-21d20d65,C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.306541832,0.36679748,3,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-3,BAR-COM-21d20d65,O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.225374299,0.16296531,2,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-4,BAR-COM-21d20d65,O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.19063278,0.11716955,1,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-5,BAR-COM-21d20d65,Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.255955661,0.16917294,2,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-6,BAR-COM-21d20d65,CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.641689721,0.23817633,2,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-7,BAR-COM-21d20d65,N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.341270931,0.11800055,1,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-8,BAR-COM-21d20d65,CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.094028294,0.14459595,1,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-21d20d65-9,BAR-COM-21d20d65,NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.72411882,0.27494043,2,,22/03/2020,,,-1,2,FALSE,169,9,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-5694a99d-1,BAR-COM-5694a99d,O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.10745306,0.1474784,1,,22/03/2020,,,-1,2,FALSE,169,5,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-5694a99d-2,BAR-COM-5694a99d,CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.915813899,0.08772783,1,,22/03/2020,,,-1,2,FALSE,169,5,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-5694a99d-3,BAR-COM-5694a99d,CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.197082021,0.16661288,1,,22/03/2020,,,-1,2,FALSE,169,5,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-5694a99d-4,BAR-COM-5694a99d,CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.534929234,0.18266885,1,,22/03/2020,,,-1,2,FALSE,169,5,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-5694a99d-5,BAR-COM-5694a99d,O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,R-group enumeration on 3 position to displace unfavorable hydration center. Watermap+glide. Poses are available- https://drive. google. com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.426248165,0.16609907,1,,22/03/2020,,,-1,2,FALSE,169,5,198,24,24,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-595fac82-1,GIA-UNK-595fac82,CNC(=O)OC1CCN(C(=O)N2CCCCC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Replacement of the inspired fragment, bearing primary chloride, with other possibility of a semi/covalent inhibition of the enzyme. Substitution with a carbamate (like e. g. physostigmine and Acetylcholinesterase inhibitors) Simple and easy chemical synthesis, most of building blocks are commercially available",,,"x1380,x1386",,,,,,,FALSE,FALSE,2.243977149,0.055554498,0,,22/03/2020,,,-1,2,FALSE,97,5,320,44,44,MANUAL_POSSIBLY,15.45152778,11.70266667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-595fac82-2,GIA-UNK-595fac82,CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye. Replacement of the inspired fragment, bearing primary chloride, with other possibility of a semi/covalent inhibition of the enzyme. Substitution with a carbamate (like e. g. physostigmine and Acetylcholinesterase inhibitors) Simple and easy chemical synthesis, most of building blocks are commercially available",,,"x1380,x1386",,,,,,,FALSE,FALSE,1.88521561,0,0,,22/03/2020,31/03/2020,27/04/2020,2,2,FALSE,97,5,320,44,44,MANUAL_POSSIBLY,15.45152778,11.70266667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-595fac82-3,GIA-UNK-595fac82,CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye. Replacement of the inspired fragment, bearing primary chloride, with other possibility of a semi/covalent inhibition of the enzyme. Substitution with a carbamate (like e. g. physostigmine and Acetylcholinesterase inhibitors) Simple and easy chemical synthesis, most of building blocks are commercially available",,,"x1380,x1386",,,,,,,FALSE,FALSE,2.143997661,0,0,,22/03/2020,31/03/2020,07/05/2020,2,2,FALSE,97,5,320,44,44,MANUAL_POSSIBLY,15.45152778,11.70266667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-595fac82-4,GIA-UNK-595fac82,CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye. Replacement of the inspired fragment, bearing primary chloride, with other possibility of a semi/covalent inhibition of the enzyme. Substitution with a carbamate (like e. g. physostigmine and Acetylcholinesterase inhibitors) Simple and easy chemical synthesis, most of building blocks are commercially available",,,"x1380,x1386",,,,,,,FALSE,FALSE,2.010853707,0.053356808,0,,22/03/2020,31/03/2020,07/05/2020,2,2,FALSE,97,5,320,44,44,MANUAL_POSSIBLY,15.45152778,11.70266667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-595fac82-5,GIA-UNK-595fac82,CNC(=O)OC1CCN(Cc2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye. Replacement of the inspired fragment, bearing primary chloride, with other possibility of a semi/covalent inhibition of the enzyme. Substitution with a carbamate (like e. g. physostigmine and Acetylcholinesterase inhibitors) Simple and easy chemical synthesis, most of building blocks are commercially available",,,"x1380,x1386",,,,,,,FALSE,FALSE,1.853935248,0,0,,22/03/2020,31/03/2020,07/05/2020,2,2,FALSE,97,5,320,44,44,MANUAL_POSSIBLY,15.45152778,11.70266667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-1,KIM-UNI-60f168f5,CC(=O)Nc1cncc2c1CCNC2,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.634355586,0.14210111,1,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-2,KIM-UNI-60f168f5,Cc1ccncc1N1C(=O)CCNC1=O,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.592416635,0.09479489,1,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-3,KIM-UNI-60f168f5,Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.847084446,0.4331447,,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-4,KIM-UNI-60f168f5,Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.585549239,0.1878107,2,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-5,KIM-UNI-60f168f5,Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.804472718,0.42775455,,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-6,KIM-UNI-60f168f5,Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.591758033,0.25389946,3,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-7,KIM-UNI-60f168f5,Cc1ccncc1-n1c2c(ccc1=O)N(CC(=N)N)CCC2,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.939958593,0.16479087,2,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-8,KIM-UNI-60f168f5,Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.720606484,0.16354622,2,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-9,KIM-UNI-60f168f5,Cc1ccncc1-n1c2c(ccc1=O)N(CCC(=N)N)CCC2,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.897207465,0.16503671,2,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-10,KIM-UNI-60f168f5,Cc1ccncc1-n1c2c(ccc1=O)N(CCC(N)=O)CCC2,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.717218116,0.1639999,2,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KIM-UNI-60f168f5-11,KIM-UNI-60f168f5,NC(=O)CCN1CCC(=O)N(c2cncc3c2CCNC3)C1=O,,Kim Tai Tran,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs are all based on fragment X0107 as the core fragment. Analogues have all been docked using Glide SP to support the various changes. Growing by fusing the fragment with a basic nitrogen-containing piperidine ring might allow for interaction with the proximal Glu166. Linking with fragment X0991 has been attempted with the other analogues, exploring various linker lengths, cyclizations and replacement of the amidine with an amide. The last analogue combines the combination of growing and linking that gives the most potent analogue based on docking score (but the other combinations should probably also be tested) Synthesis of these analogues should all be possible using SNAr and N-alkylation reactions",,,"x0107,x0991",,,,,,,FALSE,FALSE,2.989109714,0.27333146,3,,22/03/2020,,,-1,2,FALSE,16,11,718,110,110,DOCKING,13.68203604,10.85446685,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-5ec6c2b8-1,GIA-UNK-5ec6c2b8,O=C(S)C1CCN(C(=O)c2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Eye. Replacement of the chloromethylene group with a thiocarboxylic acid. Aimed covalently bond with sulfur of proximal cysteine Simple synthesis, couplings and formation of thiocarboxylic acid. Some of them think already available in some chemical libraries",,,"x1380,x1386",,,,,,,FALSE,FALSE,1.973763697,0.17458247,1,,22/03/2020,,,-1,2,FALSE,97,5,258,36,36,MANUAL,12.74111111,11.10067778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-5ec6c2b8-2,GIA-UNK-5ec6c2b8,O=C(S)C1CCN(C(=O)C2CCCCC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Eye. Replacement of the chloromethylene group with a thiocarboxylic acid. Aimed covalently bond with sulfur of proximal cysteine Simple synthesis, couplings and formation of thiocarboxylic acid. Some of them think already available in some chemical libraries",,,"x1380,x1386",,,,,,,FALSE,FALSE,2.273224274,0.18239954,1,,22/03/2020,,,-1,2,FALSE,97,5,258,36,36,MANUAL,12.74111111,11.10067778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-5ec6c2b8-3,GIA-UNK-5ec6c2b8,O=C(S)C1CCN(Cc2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Eye. Replacement of the chloromethylene group with a thiocarboxylic acid. Aimed covalently bond with sulfur of proximal cysteine Simple synthesis, couplings and formation of thiocarboxylic acid. Some of them think already available in some chemical libraries",,,"x1380,x1386",,,,,,,FALSE,FALSE,1.948994295,0.17654261,1,,22/03/2020,,,-1,2,FALSE,97,5,258,36,36,MANUAL,12.74111111,11.10067778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-5ec6c2b8-4,GIA-UNK-5ec6c2b8,O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Eye. Replacement of the chloromethylene group with a thiocarboxylic acid. Aimed covalently bond with sulfur of proximal cysteine Simple synthesis, couplings and formation of thiocarboxylic acid. Some of them think already available in some chemical libraries",,,"x1380,x1386",,,,,,,FALSE,FALSE,2.104668964,0.19749619,1,,22/03/2020,,,-1,2,FALSE,97,5,258,36,36,MANUAL,12.74111111,11.10067778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-5ec6c2b8-5,GIA-UNK-5ec6c2b8,O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Eye. Replacement of the chloromethylene group with a thiocarboxylic acid. Aimed covalently bond with sulfur of proximal cysteine Simple synthesis, couplings and formation of thiocarboxylic acid. Some of them think already available in some chemical libraries",,,"x1380,x1386",,,,,,,FALSE,FALSE,2.044460675,0.18388416,1,,22/03/2020,,,-1,2,FALSE,97,5,258,36,36,MANUAL,12.74111111,11.10067778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-PER-74f994a9-1,JOO-PER-74f994a9,Cc1cccc(CN2CCC(C#N)CC2)c1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,"I like fragment 0692 because it has nice interactions in the active site around Met49. I assume the methylketone is the warhead and the catalytic Cys145 attacks on the carbon of the ketone, although this is not completely correctly modelled in the X-ray structure. My first step would be to replace the ketone warhead with a more drug-like warhead. A nitrile is an excellent choice, since this is the warhead of odanacatib, an MSD CatK inhibitor (also cys-protease) that made it all the way to Phase III clinical trials As groupleader in Organon/Schering-Ploug/MSD, I worked for many years on Cathepsin K and Cathepsin S inhibitors and you'll find me as co-author on several publications and PDB entries on these targets. Between 2010-2011, I worked on the Odanacatib project of MSD. NB the piperidine-nitrile is available as building block from Sigma 696447-1G",,,x0692,,,,,,,TRUE,TRUE,2.038133425,0.053260084,0,,22/03/2020,,,-1,2,FALSE,18,1,865,144,144,MANUAL_POSSIBLY,12.66421769,11.83367279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-1,CHR-SOS-70e4c98a,O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.344750406,0.09780537,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-2,CHR-SOS-70e4c98a,NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.519525163,0.08911177,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-3,CHR-SOS-70e4c98a,O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.345406671,0.1414732,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-4,CHR-SOS-70e4c98a,NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.591529697,0.16932969,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-5,CHR-SOS-70e4c98a,CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.496853814,0.1333206,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-6,CHR-SOS-70e4c98a,O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.276021366,0.05488272,0,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-7,CHR-SOS-70e4c98a,NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.534915008,0.14870127,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-8,CHR-SOS-70e4c98a,O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.289664806,0.13437997,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-9,CHR-SOS-70e4c98a,NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.545481786,0.14440207,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-11,CHR-SOS-70e4c98a,NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.453427293,0.13651513,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-70e4c98a-12,CHR-SOS-70e4c98a,NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.590430058,0.14563441,1,,22/03/2020,,,-1,2,FALSE,101,11,1119,166,166,MANUAL_POSSIBLY,57.54678501,19.87159665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-1,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.579205991,0.5051626,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-2,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.799364896,0.57832336,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-3,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.730255062,0.58242816,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-4,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.587873642,0.50211924,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-5,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.806442763,0.57618886,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-6,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccc(S(C)(=O)=O)cc2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.714258351,0.56607854,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-7,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.521228852,0.43185526,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-8,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.748966028,0.5835466,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-9,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.673137182,0.5703143,,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-10,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.544560544,0.17919753,2,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-11,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.769162273,0.24921717,3,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-1f323c23-12,CHR-SOS-1f323c23,Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30. Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-70e design series. The (cyclohexyloxy)benzene solution in this design series may: - provide a better conformation and vector into the S3 pocket than the cyclohexyl solution defined in the CHR-SOS-f73 and CHR-SOS-s96 design series - provide a better alignment with the sulphonamide substituted benzene ring of X_0161/X_0195/X_0946 than the (cyclohexyletynyly)benzene solution in CHR-SOS-b30",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.69003652,0.16701086,2,,22/03/2020,,,-1,2,FALSE,101,12,1201,178,178,MANUAL_POSSIBLY,25.67895492,16.05054098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-1,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.758343965,0.12993877,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-2,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.722571573,0.12996598,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-3,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.896471679,0.13061897,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-4,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.771519178,0.1298797,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-5,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.734213683,0.12999639,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-6,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.91556665,0.13059813,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-7,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.751116696,0.12985888,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-8,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.711550262,0.13034536,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-9,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.903894318,0.1305596,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-10,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.760767313,0.12987308,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-11,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.719316764,0.12996377,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-12,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.92082006,0.13058051,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-13,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.09507239,0.13068543,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-14,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.123504376,0.13071378,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-15,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.124895749,0.13061634,1,,22/03/2020,,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-6c45c019-16,CHR-SOS-6c45c019,Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CC1,,Chris De Graaf,FALSE,TRUE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) 3) Rigidi ethynyl linker and N-heterocycles to stabilise conserved water network in X-ray crystal structures: - 2-pyridine - 3-pyridine - 4-pyridine - methyl-imidazole Urea variant of CHR-SOS-b30 - pyrimidine - pyridazine.",,,"x0107,x0161,x0195,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.153251893,0.1307887,1,,22/03/2020,10/06/2020,,-1,2,FALSE,101,16,415,60,60,MANUAL,24.29333333,17.58313277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-1,CHR-SOS-363cfb78,N#Cc1cncc(NC(=O)Nc2cccnc2)c1,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.155834657,0,0,,22/03/2020,31/03/2020,01/06/2020,3,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-2,CHR-SOS-363cfb78,Cc1ccncc1NC(=O)Nc1cncc(C#N)c1,,Chris De Graaf,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.281595097,0.08589931,1,,22/03/2020,31/03/2020,24/06/2020,3,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-3,CHR-SOS-363cfb78,N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.327138697,0.1440014,1,,22/03/2020,,,-1,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-4,CHR-SOS-363cfb78,N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccc(S(N)(=O)=O)cc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.508975991,0.16437563,2,,22/03/2020,,,-1,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-5,CHR-SOS-363cfb78,N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1cccc(S(N)(=O)=O)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.573608824,0.16784759,2,,22/03/2020,,,-1,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-6,CHR-SOS-363cfb78,Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1cccc(S(N)(=O)=O)c1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.66517678,0.18055533,2,,22/03/2020,,,-1,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-7,CHR-SOS-363cfb78,Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.428351951,0.15761979,1,,22/03/2020,,,-1,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-SOS-363cfb78-8,CHR-SOS-363cfb78,Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1,,Chris De Graaf,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. WAR-XCH-eb7 Structure-based design combining: 1) X_0434, X_0678 and X_0107 (targeting the S1 and S1' pockets) 2) X_0161, X_0195, X_0946 (providing a vector to target the S3 pocket from the S1' pocket) Urea variant of CHR-SOS-709 niclosamide based design series, template scaffold is pyridine variant of e. g. CN substituted WAR-XCH-eb7 design series",,,"x0107,x0161,x0195,x0434,x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.602082824,0.1796989,2,,22/03/2020,,,-1,2,FALSE,101,8,650,98,98,MANUAL_POSSIBLY,15.26137255,16.46878235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-ec639444-1,JOH-MSK-ec639444,COc1cc2c([C@@H](C)CNC(C)=O)c[nH]c2cc1Cl,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Clinical-phase melatonin receptor agonist similar to Diamond hit x0104. Suggested by Alpha Lee following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,2.819952902,0,0,,22/03/2020,,,-1,2,FALSE,74,5,263,39,39,MANUAL_POSSIBLY,19.49666667,14.36908333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-ec639444-2,JOH-MSK-ec639444,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,,John Chodera,TRUE,TRUE,TRUE,FALSE,FALSE,Clinical-phase melatonin receptor agonist similar to Diamond hit x0104. Suggested by Alpha Lee following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,3.062625581,0,0,,22/03/2020,31/03/2020,09/04/2020,2,2,FALSE,74,5,263,39,39,MANUAL_POSSIBLY,19.49666667,14.36908333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-ec639444-3,JOH-MSK-ec639444,COc1ccc2cccc(CCNC(C)=O)c2c1,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Clinical-phase melatonin receptor agonist similar to Diamond hit x0104. Suggested by Alpha Lee following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,1.753455245,0,0,,22/03/2020,,,-1,2,FALSE,74,5,263,39,39,MANUAL_POSSIBLY,19.49666667,14.36908333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-ec639444-4,JOH-MSK-ec639444,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Clinical-phase melatonin receptor agonist similar to Diamond hit x0104. Suggested by Alpha Lee following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring). This batch is the top 100 hits selected from the ChemSelleck library L3800 of FDA approved and passed phase 1 clinical trials molecules which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers The SD file of 3D docked molecules is also available",,,",x0104",,,,,,,TRUE,TRUE,3.162692489,0,0,,22/03/2020,,,-1,2,FALSE,74,5,1713,694,,MANUAL_POSSIBLY,251.874,51.7412712,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-fa25ac7f-1,DAV-AUT-fa25ac7f,C[C@H]1c2cnc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0161, x0195, x0305, x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational analysis. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: Fluorination (at the 3 position of the tetrahydroquinoline core) to increase ligand volume occupancy with no disruption of the water network surrounding the binding pocket (MD simulation analysis). Methylation at the 4 position of the tetrahydroquinoline core. The methyl group will adopt an equatorial preferred orientation (i. e. Crystallography Open Database ref. 2213899) impacting favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to occupy that subpocket (fragment x0305). No step-change in activities between the two enantiomers has been predicted. A single methyl group substituent will tend to adopt an axial preferred orientation. Gem-dimethyl group at the 4 position of the tetrahydroquinoline core is tolerated. Fluorination at the 5 position is placed in a mildly polar region of the binding pocket (small but significant enthalpic contribution). The alkyl portion of the tetrahydropyranyl moiety (position 1 of the tetrahydroquinoline) is able to interact with the Met49 side chain (hydrophobic interaction) while exposing the polar cyclic ether moiety towards the solvent exposed region. In particular the tetrahydropyran oxygen is interacting with the Ser46 side chain (favorable polar interaction). Such an interaction is quite solvent exposed therefore providing a negligible impact (enthalpic contribution) to the ligand binding energy. The tetrahydropyran oxygen is located in an overlapping region to the carbonyl oxygen of the N-acyl piperazine moiety (structure ref. x0354). In order to reduce a potential CYP induction liability a sulfonamide to the sulfoximine transformation was applied (Org. Chem. Front. , 2019,6, 1319-1324). The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The sulfoximine NH is interacting with the Glu166 backbone (Hydrogen bond) and thus having a similar protein-ligand interaction pattern of the parent fragment. Pyridine nitrogen can interact with water molecule W116 NOTES: The tetrahydropyranyl moiety can undergo N-dealkylation and aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N. Alternative substituents to the tetrahydropyranyl moiety and of the sulfonamide group (7 position of the tetrahydroquinoline core) are under evaluation at the moment using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. Sulfoximine FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487, 2009173, 4020573) and then refined using a QM approach. In the context of drug design, the conformation a small molecule adopts when bound to a protein target is of fundamental importance. The proposed modifications were designed in order to allow the molecules to adopt the desired shape with little or no energetic penalty upon binding. Within this set of molecules, some derivatives might be more challenging to synthesize than others (i. e. pyridine derivatives). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 345. 41 Da; clogP: 1. 87; HBA: 4; HBD: 1; TPSA: 75 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum, at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum",,,"x0195,x0305",,,,,,,FALSE,FALSE,4.340318653,0.4380478,4,,22/03/2020,,,-1,2,FALSE,9,5,4825,713,,DOCKING,12.98748143,13.19708236,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-fa25ac7f-2,DAV-AUT-fa25ac7f,C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0161, x0195, x0305, x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational analysis. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: Fluorination (at the 3 position of the tetrahydroquinoline core) to increase ligand volume occupancy with no disruption of the water network surrounding the binding pocket (MD simulation analysis). Methylation at the 4 position of the tetrahydroquinoline core. The methyl group will adopt an equatorial preferred orientation (i. e. Crystallography Open Database ref. 2213899) impacting favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to occupy that subpocket (fragment x0305). No step-change in activities between the two enantiomers has been predicted. A single methyl group substituent will tend to adopt an axial preferred orientation. Gem-dimethyl group at the 4 position of the tetrahydroquinoline core is tolerated. Fluorination at the 5 position is placed in a mildly polar region of the binding pocket (small but significant enthalpic contribution). The alkyl portion of the tetrahydropyranyl moiety (position 1 of the tetrahydroquinoline) is able to interact with the Met49 side chain (hydrophobic interaction) while exposing the polar cyclic ether moiety towards the solvent exposed region. In particular the tetrahydropyran oxygen is interacting with the Ser46 side chain (favorable polar interaction). Such an interaction is quite solvent exposed therefore providing a negligible impact (enthalpic contribution) to the ligand binding energy. The tetrahydropyran oxygen is located in an overlapping region to the carbonyl oxygen of the N-acyl piperazine moiety (structure ref. x0354). In order to reduce a potential CYP induction liability a sulfonamide to the sulfoximine transformation was applied (Org. Chem. Front. , 2019,6, 1319-1324). The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The sulfoximine NH is interacting with the Glu166 backbone (Hydrogen bond) and thus having a similar protein-ligand interaction pattern of the parent fragment. Pyridine nitrogen can interact with water molecule W116 NOTES: The tetrahydropyranyl moiety can undergo N-dealkylation and aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N. Alternative substituents to the tetrahydropyranyl moiety and of the sulfonamide group (7 position of the tetrahydroquinoline core) are under evaluation at the moment using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. Sulfoximine FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487, 2009173, 4020573) and then refined using a QM approach. In the context of drug design, the conformation a small molecule adopts when bound to a protein target is of fundamental importance. The proposed modifications were designed in order to allow the molecules to adopt the desired shape with little or no energetic penalty upon binding. Within this set of molecules, some derivatives might be more challenging to synthesize than others (i. e. pyridine derivatives). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 345. 41 Da; clogP: 1. 87; HBA: 4; HBD: 1; TPSA: 75 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum, at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum",,,"x0195,x0305",,,,,,,FALSE,FALSE,4.506454186,0.7811276,,,22/03/2020,,,-1,2,FALSE,9,5,4825,713,,DOCKING,12.98748143,13.19708236,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-fa25ac7f-3,DAV-AUT-fa25ac7f,CC1(C)c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0161, x0195, x0305, x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational analysis. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: Fluorination (at the 3 position of the tetrahydroquinoline core) to increase ligand volume occupancy with no disruption of the water network surrounding the binding pocket (MD simulation analysis). Methylation at the 4 position of the tetrahydroquinoline core. The methyl group will adopt an equatorial preferred orientation (i. e. Crystallography Open Database ref. 2213899) impacting favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to occupy that subpocket (fragment x0305). No step-change in activities between the two enantiomers has been predicted. A single methyl group substituent will tend to adopt an axial preferred orientation. Gem-dimethyl group at the 4 position of the tetrahydroquinoline core is tolerated. Fluorination at the 5 position is placed in a mildly polar region of the binding pocket (small but significant enthalpic contribution). The alkyl portion of the tetrahydropyranyl moiety (position 1 of the tetrahydroquinoline) is able to interact with the Met49 side chain (hydrophobic interaction) while exposing the polar cyclic ether moiety towards the solvent exposed region. In particular the tetrahydropyran oxygen is interacting with the Ser46 side chain (favorable polar interaction). Such an interaction is quite solvent exposed therefore providing a negligible impact (enthalpic contribution) to the ligand binding energy. The tetrahydropyran oxygen is located in an overlapping region to the carbonyl oxygen of the N-acyl piperazine moiety (structure ref. x0354). In order to reduce a potential CYP induction liability a sulfonamide to the sulfoximine transformation was applied (Org. Chem. Front. , 2019,6, 1319-1324). The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The sulfoximine NH is interacting with the Glu166 backbone (Hydrogen bond) and thus having a similar protein-ligand interaction pattern of the parent fragment. Pyridine nitrogen can interact with water molecule W116 NOTES: The tetrahydropyranyl moiety can undergo N-dealkylation and aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N. Alternative substituents to the tetrahydropyranyl moiety and of the sulfonamide group (7 position of the tetrahydroquinoline core) are under evaluation at the moment using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. Sulfoximine FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487, 2009173, 4020573) and then refined using a QM approach. In the context of drug design, the conformation a small molecule adopts when bound to a protein target is of fundamental importance. The proposed modifications were designed in order to allow the molecules to adopt the desired shape with little or no energetic penalty upon binding. Within this set of molecules, some derivatives might be more challenging to synthesize than others (i. e. pyridine derivatives). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 345. 41 Da; clogP: 1. 87; HBA: 4; HBD: 1; TPSA: 75 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum, at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum",,,"x0195,x0305",,,,,,,FALSE,FALSE,3.751565461,0.42552048,4,,22/03/2020,,,-1,2,FALSE,9,5,4825,713,,DOCKING,12.98748143,13.19708236,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-fa25ac7f-4,DAV-AUT-fa25ac7f,C[C@H]1c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0161, x0195, x0305, x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational analysis. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: Fluorination (at the 3 position of the tetrahydroquinoline core) to increase ligand volume occupancy with no disruption of the water network surrounding the binding pocket (MD simulation analysis). Methylation at the 4 position of the tetrahydroquinoline core. The methyl group will adopt an equatorial preferred orientation (i. e. Crystallography Open Database ref. 2213899) impacting favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to occupy that subpocket (fragment x0305). No step-change in activities between the two enantiomers has been predicted. A single methyl group substituent will tend to adopt an axial preferred orientation. Gem-dimethyl group at the 4 position of the tetrahydroquinoline core is tolerated. Fluorination at the 5 position is placed in a mildly polar region of the binding pocket (small but significant enthalpic contribution). The alkyl portion of the tetrahydropyranyl moiety (position 1 of the tetrahydroquinoline) is able to interact with the Met49 side chain (hydrophobic interaction) while exposing the polar cyclic ether moiety towards the solvent exposed region. In particular the tetrahydropyran oxygen is interacting with the Ser46 side chain (favorable polar interaction). Such an interaction is quite solvent exposed therefore providing a negligible impact (enthalpic contribution) to the ligand binding energy. The tetrahydropyran oxygen is located in an overlapping region to the carbonyl oxygen of the N-acyl piperazine moiety (structure ref. x0354). In order to reduce a potential CYP induction liability a sulfonamide to the sulfoximine transformation was applied (Org. Chem. Front. , 2019,6, 1319-1324). The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The sulfoximine NH is interacting with the Glu166 backbone (Hydrogen bond) and thus having a similar protein-ligand interaction pattern of the parent fragment. Pyridine nitrogen can interact with water molecule W116 NOTES: The tetrahydropyranyl moiety can undergo N-dealkylation and aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N. Alternative substituents to the tetrahydropyranyl moiety and of the sulfonamide group (7 position of the tetrahydroquinoline core) are under evaluation at the moment using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. Sulfoximine FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487, 2009173, 4020573) and then refined using a QM approach. In the context of drug design, the conformation a small molecule adopts when bound to a protein target is of fundamental importance. The proposed modifications were designed in order to allow the molecules to adopt the desired shape with little or no energetic penalty upon binding. Within this set of molecules, some derivatives might be more challenging to synthesize than others (i. e. pyridine derivatives). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 345. 41 Da; clogP: 1. 87; HBA: 4; HBD: 1; TPSA: 75 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum, at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum",,,"x0195,x0305",,,,,,,FALSE,FALSE,4.003668104,0.44074133,4,,22/03/2020,,,-1,2,FALSE,9,5,4825,713,,DOCKING,12.98748143,13.19708236,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-fa25ac7f-5,DAV-AUT-fa25ac7f,C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0161, x0195, x0305, x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational analysis. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: Fluorination (at the 3 position of the tetrahydroquinoline core) to increase ligand volume occupancy with no disruption of the water network surrounding the binding pocket (MD simulation analysis). Methylation at the 4 position of the tetrahydroquinoline core. The methyl group will adopt an equatorial preferred orientation (i. e. Crystallography Open Database ref. 2213899) impacting favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to occupy that subpocket (fragment x0305). No step-change in activities between the two enantiomers has been predicted. A single methyl group substituent will tend to adopt an axial preferred orientation. Gem-dimethyl group at the 4 position of the tetrahydroquinoline core is tolerated. Fluorination at the 5 position is placed in a mildly polar region of the binding pocket (small but significant enthalpic contribution). The alkyl portion of the tetrahydropyranyl moiety (position 1 of the tetrahydroquinoline) is able to interact with the Met49 side chain (hydrophobic interaction) while exposing the polar cyclic ether moiety towards the solvent exposed region. In particular the tetrahydropyran oxygen is interacting with the Ser46 side chain (favorable polar interaction). Such an interaction is quite solvent exposed therefore providing a negligible impact (enthalpic contribution) to the ligand binding energy. The tetrahydropyran oxygen is located in an overlapping region to the carbonyl oxygen of the N-acyl piperazine moiety (structure ref. x0354). In order to reduce a potential CYP induction liability a sulfonamide to the sulfoximine transformation was applied (Org. Chem. Front. , 2019,6, 1319-1324). The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The sulfoximine NH is interacting with the Glu166 backbone (Hydrogen bond) and thus having a similar protein-ligand interaction pattern of the parent fragment. Pyridine nitrogen can interact with water molecule W116 NOTES: The tetrahydropyranyl moiety can undergo N-dealkylation and aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N. Alternative substituents to the tetrahydropyranyl moiety and of the sulfonamide group (7 position of the tetrahydroquinoline core) are under evaluation at the moment using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. Sulfoximine FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487, 2009173, 4020573) and then refined using a QM approach. In the context of drug design, the conformation a small molecule adopts when bound to a protein target is of fundamental importance. The proposed modifications were designed in order to allow the molecules to adopt the desired shape with little or no energetic penalty upon binding. Within this set of molecules, some derivatives might be more challenging to synthesize than others (i. e. pyridine derivatives). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 345. 41 Da; clogP: 1. 87; HBA: 4; HBD: 1; TPSA: 75 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum, at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum",,,"x0195,x0305",,,,,,,FALSE,FALSE,4.163742707,0.5186062,4,,22/03/2020,,,-1,2,FALSE,9,5,4825,713,,DOCKING,12.98748143,13.19708236,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-35a8745a-1,JOH-MSK-35a8745a,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,,John Chodera,TRUE,TRUE,TRUE,FALSE,FALSE,"Melatonin, an endogenous molecule that has low peak concentrations in high-risk COVID-19 patients but high peak concentrations in low-risk COVID-19 patients. Suggested by Martin Smiesko and Markus Lill who noted that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring). A library of FDA approved compounds was screened for similarity against the provided fragments. We found that melatonin has a high similarity with fragment x0104. An in silico binding assay was run with HTMD and ACEMD3 using the adaptiveGoal protocol to simulate the binding of melatonin to the target protein. We were able to see the binding event and the binding mode resembles that of x0104 Melatonin is already an FDA approved drug, so if proved effective against the target, it could become an actual treatment without any delays. Provided PDB contains a frame from the binding assay, aligned to the x0104 structure. Melatonin partially overlaps with x0104 fragment and stays in the cavity. Full trajectory can be provided if needed. Acellera's youtube channel has the video of the full simulation. Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase",,,",x0104",,,,,,,TRUE,TRUE,1.908026197,0,0,,22/03/2020,31/03/2020,09/04/2020,2,2,FALSE,74,3,2743,1126,,MANUAL_POSSIBLY,417.174,72.90527204,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-1,JOH-MSK-a63bdd1d,COc1cc2c(CCNC(C)=O)c[nH]c2cc1O,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,2.191312657,0,0,,22/03/2020,,,-1,2,FALSE,74,13,260,39,39,MANUAL_POSSIBLY,18.90666667,13.97433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-2,JOH-MSK-a63bdd1d,COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring). The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0104,,,,,,,TRUE,TRUE,2.388039511,0,0,,22/03/2020,,,-1,2,FALSE,74,13,2505,1033,,MANUAL_POSSIBLY,382.974,68.74584099,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-3,JOH-MSK-a63bdd1d,COC1(C(=O)O)OC(Oc2ccc3cc[nH]c3c2)C(O)C(O)(CCNC(C)=O)C1O,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,FALSE,FALSE,4.56350522,0.2677939,0,,22/03/2020,,,-1,2,FALSE,74,13,260,39,39,MANUAL_POSSIBLY,18.90666667,13.97433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-4,JOH-MSK-a63bdd1d,CC(=O)NCCc1c[nH]c2ccc(O)cc12,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring). Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,",x0104",,,,,,,TRUE,TRUE,2.060736168,0,0,,22/03/2020,,21/10/2020,4,2,FALSE,74,13,979,411,411,MANUAL_POSSIBLY,150.034,38.17834482,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-5,JOH-MSK-a63bdd1d,CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,FALSE,FALSE,2.293579851,0.1312541,1,,22/03/2020,,,-1,2,FALSE,74,13,260,39,39,MANUAL_POSSIBLY,18.90666667,13.97433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-6,JOH-MSK-a63bdd1d,CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,3.705152433,0.20828658,0,,22/03/2020,,,-1,2,FALSE,74,13,260,39,39,MANUAL_POSSIBLY,18.90666667,13.97433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-7,JOH-MSK-a63bdd1d,COc1ccc2[nH]cc(CCN)c2c1,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,1.92903597,0,0,,22/03/2020,,,-1,2,FALSE,74,13,260,39,39,MANUAL_POSSIBLY,18.90666667,13.97433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-8,JOH-MSK-a63bdd1d,COc1ccc2[nH]c3c(c2c1)CCNC3,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,2.350409692,0,0,,22/03/2020,,,-1,2,FALSE,74,13,260,39,39,MANUAL_POSSIBLY,18.90666667,13.97433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-9,JOH-MSK-a63bdd1d,CN(C)CCc1c[nH]c2ccc(O)cc12,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring). Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,",x0104",,,,,,,TRUE,TRUE,2.124749602,0,0,,22/03/2020,31/03/2020,,-1,2,FALSE,74,13,979,411,411,MANUAL_POSSIBLY,150.034,38.17834482,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-a63bdd1d-10,JOH-MSK-a63bdd1d,CN(C)CCc1c[nH]c2ccccc12,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Melatonin metabolites with similar scaffold to Diamond hit x0104. Suggested by John Chodera following observation by Martin Smiesko and Markus Lill that Diamond hit x0104 was remarkably similar to melatonin (with -F instead of -OMe substituent on indole ring),,,x0104,,,,,,,TRUE,TRUE,1.824705201,0,0,,22/03/2020,31/03/2020,,-1,2,FALSE,74,13,260,39,39,MANUAL_POSSIBLY,18.90666667,13.97433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-7eb4e0c3-1,DAV-AUT-7eb4e0c3,C[C@H]1[C@@H](c2ccc3c(c2)C(=O)N=[S@]3(C)=O)OCCC(=O)N1C,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0104, x0161, x0195, x0305 and x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational studies. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: A Nitrile group, placed at ortho-position to the sulfonamide moiety of fragment x0161, is able to fit a sub pocket located where water molecule W116 (Structure x0336) is located. This substitution can impact favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Alternatively the Nitrile group can be replaced by a cyclic N-acyl sulfoximine core. It is able to fit a sub pocket located where W116 (Structure x0336) is located. The carbonyl oxygen at the cyclic N-acyl sulfoximine core is able to interact (H bond) with the Gln192 side chain and Thr190 backbone. This group is located in an overlapping region to the occupied volume by the sulfoxide oxigen of DMS901 (structure x0354). The S-attached methyl group of the chiral core (R enantiomer) is interacting with Pro168, while the S-attached oxygen atom is (favourably) directed towards a more solvent exposed area of the binding pocket. At the para-position (to the S-attached sulfoximine substituent) of the aromatic ring, the binding pocket is more shallow and able to accommodate several different structural motifs. Bulky, sp3 rich motifs should be well tolerated in this region and could enable the ideation of structurally diverse lead molecules with good solubility and PK properties. A set 7 and 8 membered rings structures derived from the Crystallography Open Database (stripped of major substituents) were rigidly docked to assess the potential fit to this accessory binding pocket. This approach was used in order to avoid incurring MM minimization artifacts and to quickly get a flavour of interesting substituents worth exploring. The 1,4-oxazepine derivative is inspired from the Crystallography Open Database (ref. 1100289) after QM optimization. The N-attached methyl group is fitting into the hydrophobic pocket delimited by Met165 and Phe181 side chains. Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to explore such a region (fragment x0305). The methyl group attached to the carbon at the 3 position of the oxazepinone is interacting with the Met165 side chain. The oxygen (position 1 of the oxazepinone) is almost coplanar to the aromatic ring, towards the solvent exposed area of the binding pocket. The carbonyl oxygen is placed in a mild polar binding pocket, interacting with a conserved water molecule (W6). Some of the reported oxazepinones might be challenging to synthesize or introduce unwanted complexity in the designed compound (i. e. 3 chiral centers). Alternatively, a sulfonamide to a non cyclic acyl sulfoximine transformation was applied. The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The carbonyl oxygen of the acyl group is interacting with W39 and the amide NH is hydrogen bonded with Glu166 backbone. Pyridine nitrogen is interacting with water molecules W116. We also suggest synthesizing the R enantiomer. Preliminary docking studies suggest that the protein interaction pattern might be different Notes: This proposal includes a novel core proposal. The N-acyl sulfoximine core also enables the possibility to explore the impact of chirality (at the sulfur atom) and of the substitution pattern at the S-linked alkyl substituent. A search to find the best substitution pattern is under investigation using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487). At the present moment, the submitted compound has overall excellent protein fit and balanced predicted DMPK profile. Molecular dynamics simulations are running in order to determine the most probable tautomeric and rotameric state of HIS41. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (refs. 2009173, 4020573). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 332. 38 Da; clogP: 0. 43; HBA: 5; HBD: 0; TPSA: 84. 42 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum. All submissions are co-authored with Alberto Cuzzolin and Alessandro Deplano",,,"x0161,x0305",,,,,,,FALSE,FALSE,4.327066422,0.4485257,3,,22/03/2020,,,-1,2,FALSE,9,4,5807,884,,DOCKING,12.23740423,12.70352713,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-7eb4e0c3-2,DAV-AUT-7eb4e0c3,CN1C[C@@H](c2ccc3c(c2)C(=O)N=[S@]3(C)=O)OCCC1=O,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0104, x0161, x0195, x0305 and x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational studies. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: A Nitrile group, placed at ortho-position to the sulfonamide moiety of fragment x0161, is able to fit a sub pocket located where water molecule W116 (Structure x0336) is located. This substitution can impact favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Alternatively the Nitrile group can be replaced by a cyclic N-acyl sulfoximine core. It is able to fit a sub pocket located where W116 (Structure x0336) is located. The carbonyl oxygen at the cyclic N-acyl sulfoximine core is able to interact (H bond) with the Gln192 side chain and Thr190 backbone. This group is located in an overlapping region to the occupied volume by the sulfoxide oxigen of DMS901 (structure x0354). The S-attached methyl group of the chiral core (R enantiomer) is interacting with Pro168, while the S-attached oxygen atom is (favourably) directed towards a more solvent exposed area of the binding pocket. At the para-position (to the S-attached sulfoximine substituent) of the aromatic ring, the binding pocket is more shallow and able to accommodate several different structural motifs. Bulky, sp3 rich motifs should be well tolerated in this region and could enable the ideation of structurally diverse lead molecules with good solubility and PK properties. A set 7 and 8 membered rings structures derived from the Crystallography Open Database (stripped of major substituents) were rigidly docked to assess the potential fit to this accessory binding pocket. This approach was used in order to avoid incurring MM minimization artifacts and to quickly get a flavour of interesting substituents worth exploring. The 1,4-oxazepine derivative is inspired from the Crystallography Open Database (ref. 1100289) after QM optimization. The N-attached methyl group is fitting into the hydrophobic pocket delimited by Met165 and Phe181 side chains. Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to explore such a region (fragment x0305). The methyl group attached to the carbon at the 3 position of the oxazepinone is interacting with the Met165 side chain. The oxygen (position 1 of the oxazepinone) is almost coplanar to the aromatic ring, towards the solvent exposed area of the binding pocket. The carbonyl oxygen is placed in a mild polar binding pocket, interacting with a conserved water molecule (W6). Some of the reported oxazepinones might be challenging to synthesize or introduce unwanted complexity in the designed compound (i. e. 3 chiral centers). Alternatively, a sulfonamide to a non cyclic acyl sulfoximine transformation was applied. The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The carbonyl oxygen of the acyl group is interacting with W39 and the amide NH is hydrogen bonded with Glu166 backbone. Pyridine nitrogen is interacting with water molecules W116. We also suggest synthesizing the R enantiomer. Preliminary docking studies suggest that the protein interaction pattern might be different Notes: This proposal includes a novel core proposal. The N-acyl sulfoximine core also enables the possibility to explore the impact of chirality (at the sulfur atom) and of the substitution pattern at the S-linked alkyl substituent. A search to find the best substitution pattern is under investigation using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487). At the present moment, the submitted compound has overall excellent protein fit and balanced predicted DMPK profile. Molecular dynamics simulations are running in order to determine the most probable tautomeric and rotameric state of HIS41. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (refs. 2009173, 4020573). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 332. 38 Da; clogP: 0. 43; HBA: 5; HBD: 0; TPSA: 84. 42 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum. All submissions are co-authored with Alberto Cuzzolin and Alessandro Deplano",,,"x0161,x0305",,,,,,,FALSE,FALSE,4.127669602,0.420753,3,,22/03/2020,,,-1,2,FALSE,9,4,5807,884,,DOCKING,12.23740423,12.70352713,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-7eb4e0c3-3,DAV-AUT-7eb4e0c3,CNC(=O)N=[S@@](C)(=O)c1ccc(C(=O)OC)cn1,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0104, x0161, x0195, x0305 and x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational studies. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: A Nitrile group, placed at ortho-position to the sulfonamide moiety of fragment x0161, is able to fit a sub pocket located where water molecule W116 (Structure x0336) is located. This substitution can impact favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Alternatively the Nitrile group can be replaced by a cyclic N-acyl sulfoximine core. It is able to fit a sub pocket located where W116 (Structure x0336) is located. The carbonyl oxygen at the cyclic N-acyl sulfoximine core is able to interact (H bond) with the Gln192 side chain and Thr190 backbone. This group is located in an overlapping region to the occupied volume by the sulfoxide oxigen of DMS901 (structure x0354). The S-attached methyl group of the chiral core (R enantiomer) is interacting with Pro168, while the S-attached oxygen atom is (favourably) directed towards a more solvent exposed area of the binding pocket. At the para-position (to the S-attached sulfoximine substituent) of the aromatic ring, the binding pocket is more shallow and able to accommodate several different structural motifs. Bulky, sp3 rich motifs should be well tolerated in this region and could enable the ideation of structurally diverse lead molecules with good solubility and PK properties. A set 7 and 8 membered rings structures derived from the Crystallography Open Database (stripped of major substituents) were rigidly docked to assess the potential fit to this accessory binding pocket. This approach was used in order to avoid incurring MM minimization artifacts and to quickly get a flavour of interesting substituents worth exploring. The 1,4-oxazepine derivative is inspired from the Crystallography Open Database (ref. 1100289) after QM optimization. The N-attached methyl group is fitting into the hydrophobic pocket delimited by Met165 and Phe181 side chains. Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to explore such a region (fragment x0305). The methyl group attached to the carbon at the 3 position of the oxazepinone is interacting with the Met165 side chain. The oxygen (position 1 of the oxazepinone) is almost coplanar to the aromatic ring, towards the solvent exposed area of the binding pocket. The carbonyl oxygen is placed in a mild polar binding pocket, interacting with a conserved water molecule (W6). Some of the reported oxazepinones might be challenging to synthesize or introduce unwanted complexity in the designed compound (i. e. 3 chiral centers). Alternatively, a sulfonamide to a non cyclic acyl sulfoximine transformation was applied. The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The carbonyl oxygen of the acyl group is interacting with W39 and the amide NH is hydrogen bonded with Glu166 backbone. Pyridine nitrogen is interacting with water molecules W116. We also suggest synthesizing the R enantiomer. Preliminary docking studies suggest that the protein interaction pattern might be different Notes: This proposal includes a novel core proposal. The N-acyl sulfoximine core also enables the possibility to explore the impact of chirality (at the sulfur atom) and of the substitution pattern at the S-linked alkyl substituent. A search to find the best substitution pattern is under investigation using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487). At the present moment, the submitted compound has overall excellent protein fit and balanced predicted DMPK profile. Molecular dynamics simulations are running in order to determine the most probable tautomeric and rotameric state of HIS41. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (refs. 2009173, 4020573). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 332. 38 Da; clogP: 0. 43; HBA: 5; HBD: 0; TPSA: 84. 42 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum. All submissions are co-authored with Alberto Cuzzolin and Alessandro Deplano",,,"x0161,x0305",,,,,,,FALSE,FALSE,3.241209843,0.7045828,,,22/03/2020,,,-1,2,FALSE,9,4,5807,884,,DOCKING,12.23740423,12.70352713,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-AUT-7eb4e0c3-4,DAV-AUT-7eb4e0c3,CN1C[C@@H](c2ccc3c(c2)C(=O)N=[S@@]3(C)=O)OCCC1=O,,Davide Sabbadin,FALSE,FALSE,FALSE,FALSE,FALSE,"PDB MODELS: Representative molecule bound to the predicted target protein structure is provided. The transformative structural leap from the available fragments is substantial. The representative reported molecule has a tanimito (our own implementation) color/shape overlap > 0. 7 with fragments x0104, x0161, x0195, x0305 and x0946 with a Tanimoto fingerprint (Morgan) overlap < 0. 4 with all available fragments. DESIGN RATIONALE: Core modifications are inspired from a crystallographic fragments structure review and driven by contact and conformational studies. Initial guess of the ligand binding conformation into the protein binding pocket obtained using AutoDock Vina. Structure was then refined running a MM energy minimization (Amber 99 FF), tethering (using harmonic restraints) binding pockets and ligand heavy atoms. The output is thoroughly validated using knowledge based methods (i. e. small and bio-molecules crystal structure information). J. Chem. Inf. Model. , 2008, 48 (1), pp 1–24 and the Crystallography Open Database, J. Appl. Cryst. 42, 726-729. BRIEF DESCRIPTION: A Nitrile group, placed at ortho-position to the sulfonamide moiety of fragment x0161, is able to fit a sub pocket located where water molecule W116 (Structure x0336) is located. This substitution can impact favourably ligand binding both from an enthalpic and entropic contributions (i. e. Biophys J. 2015 Feb 17; 108(4): 928–936). Alternatively the Nitrile group can be replaced by a cyclic N-acyl sulfoximine core. It is able to fit a sub pocket located where W116 (Structure x0336) is located. The carbonyl oxygen at the cyclic N-acyl sulfoximine core is able to interact (H bond) with the Gln192 side chain and Thr190 backbone. This group is located in an overlapping region to the occupied volume by the sulfoxide oxigen of DMS901 (structure x0354). The S-attached methyl group of the chiral core (R enantiomer) is interacting with Pro168, while the S-attached oxygen atom is (favourably) directed towards a more solvent exposed area of the binding pocket. At the para-position (to the S-attached sulfoximine substituent) of the aromatic ring, the binding pocket is more shallow and able to accommodate several different structural motifs. Bulky, sp3 rich motifs should be well tolerated in this region and could enable the ideation of structurally diverse lead molecules with good solubility and PK properties. A set 7 and 8 membered rings structures derived from the Crystallography Open Database (stripped of major substituents) were rigidly docked to assess the potential fit to this accessory binding pocket. This approach was used in order to avoid incurring MM minimization artifacts and to quickly get a flavour of interesting substituents worth exploring. The 1,4-oxazepine derivative is inspired from the Crystallography Open Database (ref. 1100289) after QM optimization. The N-attached methyl group is fitting into the hydrophobic pocket delimited by Met165 and Phe181 side chains. Similarly, a polar lipophilic pocket compatible unit, such as a nitrile (R-CN, where R is an aromatic group) has also been seen to explore such a region (fragment x0305). The methyl group attached to the carbon at the 3 position of the oxazepinone is interacting with the Met165 side chain. The oxygen (position 1 of the oxazepinone) is almost coplanar to the aromatic ring, towards the solvent exposed area of the binding pocket. The carbonyl oxygen is placed in a mild polar binding pocket, interacting with a conserved water molecule (W6). Some of the reported oxazepinones might be challenging to synthesize or introduce unwanted complexity in the designed compound (i. e. 3 chiral centers). Alternatively, a sulfonamide to a non cyclic acyl sulfoximine transformation was applied. The S-attached methyl group of the chiral group (S enantiomer) is interacting with Pro168, while the S-attached oxygen atom is directed towards a more solvent exposed area. The carbonyl oxygen of the acyl group is interacting with W39 and the amide NH is hydrogen bonded with Glu166 backbone. Pyridine nitrogen is interacting with water molecules W116. We also suggest synthesizing the R enantiomer. Preliminary docking studies suggest that the protein interaction pattern might be different Notes: This proposal includes a novel core proposal. The N-acyl sulfoximine core also enables the possibility to explore the impact of chirality (at the sulfur atom) and of the substitution pattern at the S-linked alkyl substituent. A search to find the best substitution pattern is under investigation using a similar approach inspired from Nature, 2019 Feb; 566(7743): 224–229. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (ref. 1506487). At the present moment, the submitted compound has overall excellent protein fit and balanced predicted DMPK profile. Molecular dynamics simulations are running in order to determine the most probable tautomeric and rotameric state of HIS41. N-acyl sulfoximine core FF parameters (i. e. bond distances and angles) have been retrieved from the Crystallography Open Database (refs. 2009173, 4020573). CALCULATED PROPERTIES (DataWarrior 4. 7. 2) of the molecule reported in the PDB model are the following: MW: 332. 38 Da; clogP: 0. 43; HBA: 5; HBD: 0; TPSA: 84. 42 Angstroms squared; No mutagenic, tumorigenic or irritant flags detected. A detailed overview of the molecular properties of all the submitted molecules will be reported in the forum at a later stage. PREDICTED AFFINITY CLASS: Promising high nanomolar binder. A detailed overview of the developed ML model will be reported in the discussion forum. All submissions are co-authored with Alberto Cuzzolin and Alessandro Deplano",,,"x0161,x0305",,,,,,,FALSE,FALSE,4.127669602,0.420753,3,,22/03/2020,,,-1,2,FALSE,9,4,5807,884,,DOCKING,12.23740423,12.70352713,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-1,JOH-MEM-5e386bbd,COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,FALSE,FALSE,2.744034497,0.12315567,0,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-2,JOH-MEM-5e386bbd,COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,FALSE,FALSE,3.231914805,0.12695317,0,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-3,JOH-MEM-5e386bbd,COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,FALSE,FALSE,3.7427464,0.37623417,2,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-4,JOH-MEM-5e386bbd,COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,FALSE,FALSE,2.490101197,0.16420469,2,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-5,JOH-MEM-5e386bbd,CC(=O)N1CCc2c1[nH]c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc21,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,FALSE,FALSE,4.068004381,0.4235564,3,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-6,JOH-MEM-5e386bbd,COc1cc2c3c([nH]c2cc1O)N(C(C)=O)CC3,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,FALSE,FALSE,2.73839358,0.05723955,0,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-7,JOH-MEM-5e386bbd,O=CCc1c[nH]c2ccc(O)cc12,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,TRUE,TRUE,2.438362827,0.08186156,0,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MEM-5e386bbd-8,JOH-MEM-5e386bbd,COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"Metabolites of melatonin, which has a striking similarity to Diamond hit x0104. Suggested by John Chodera based on the observation by Martin Smiesko and Markus Lill that Diamond hit x0104 bears a striking similarity to melatonin",,,x0104,,,,,,,FALSE,FALSE,2.585788884,0.2176142,2,,22/03/2020,,,-1,2,FALSE,74,8,229,36,36,MANUAL_POSSIBLY,17.49423423,12.84745495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HEI-REL-0c990a45-1,HEI-REL-0c990a45,CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1,,Heike Schoenherr,FALSE,FALSE,FALSE,FALSE,FALSE,SBD linking 2 binding hot spots.,,,"x0195,x0770,x1392",,,,,,,FALSE,FALSE,2.911582401,0.37610805,3,,22/03/2020,,,-1,2,FALSE,6,6,34,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HEI-REL-0c990a45-2,HEI-REL-0c990a45,CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1,,Heike Schoenherr,FALSE,FALSE,FALSE,FALSE,FALSE,SBD linking 2 binding hot spots.,,,"x0195,x0770,x1392",,,,,,,FALSE,FALSE,2.923318424,0.29839742,2,,22/03/2020,,,-1,2,FALSE,6,6,34,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HEI-REL-0c990a45-3,HEI-REL-0c990a45,CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1,,Heike Schoenherr,FALSE,FALSE,FALSE,FALSE,FALSE,SBD linking 2 binding hot spots.,,,"x0195,x0770,x1392",,,,,,,FALSE,FALSE,2.39238234,0.2490765,3,,22/03/2020,,,-1,2,FALSE,6,6,34,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HEI-REL-0c990a45-4,HEI-REL-0c990a45,CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1,,Heike Schoenherr,FALSE,FALSE,FALSE,FALSE,FALSE,SBD linking 2 binding hot spots.,,,"x0195,x0770,x1392",,,,,,,FALSE,FALSE,2.313232507,0.23561615,2,,22/03/2020,,,-1,2,FALSE,6,6,34,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HEI-REL-0c990a45-5,HEI-REL-0c990a45,CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1,,Heike Schoenherr,FALSE,FALSE,FALSE,FALSE,FALSE,SBD linking 2 binding hot spots.,,,"x0195,x0770,x1392",,,,,,,FALSE,FALSE,3.120837919,0.47365564,4,,22/03/2020,,,-1,2,FALSE,6,6,34,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HEI-REL-0c990a45-6,HEI-REL-0c990a45,CC(=O)N1Cc2ccccc2C(C2CCc3ccc(S(N)(=O)=O)cc3N2C)C1,,Heike Schoenherr,FALSE,FALSE,FALSE,FALSE,FALSE,SBD linking 2 binding hot spots.,,,"x0195,x0770,x1392",,,,,,,FALSE,FALSE,3.274954726,0.52899075,4,,22/03/2020,,,-1,2,FALSE,6,6,34,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-1,DAN-LON-a5fc619e,NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1,,Daniel Zaidman,TRUE,TRUE,FALSE,FALSE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.701854914,0.23286493,1,,22/03/2020,17/04/2020,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-2,DAN-LON-a5fc619e,CC1(C)CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1,,Daniel Zaidman,TRUE,FALSE,FALSE,FALSE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.44134097,0.13423026,1,,22/03/2020,,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-3,DAN-LON-a5fc619e,CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1,CC(C)CC1CN(CCN1CC=2C=CC=C(Cl)C2)C(=O)C,Daniel Zaidman,TRUE,TRUE,TRUE,TRUE,TRUE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,x10306,x10306,,Chloroacetamide,,piperazine-chloroacetamide,FALSE,FALSE,2.760669808,0,0,,22/03/2020,17/04/2020,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-4,DAN-LON-a5fc619e,CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl,,Daniel Zaidman,TRUE,FALSE,FALSE,FALSE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.705347487,0.2238495,1,,22/03/2020,,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-5,DAN-LON-a5fc619e,O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1,,Daniel Zaidman,TRUE,FALSE,FALSE,FALSE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.501755273,0,0,,22/03/2020,,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-6,DAN-LON-a5fc619e,O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1,,Daniel Zaidman,TRUE,FALSE,FALSE,FALSE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.601232747,0.22993033,2,,22/03/2020,,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-7,DAN-LON-a5fc619e,CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1,,Daniel Zaidman,TRUE,FALSE,FALSE,FALSE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.802578968,0.23081528,2,,22/03/2020,,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-8,DAN-LON-a5fc619e,O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1,CC(=O)N1CC2CC1CN2CC1=CC(Cl)=CC=C1,Daniel Zaidman,TRUE,TRUE,TRUE,TRUE,TRUE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",2.17,5.663540266,x0770,x3077,x3077,,Chloroacetamide,,piperazine-chloroacetamide,FALSE,FALSE,3.782818059,0.24341187,1,23/03/2020,23/03/2020,17/04/2020,13/05/2020,2,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-9,DAN-LON-a5fc619e,O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2cccs2)C1,,Daniel Zaidman,TRUE,FALSE,FALSE,FALSE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.792237249,0.23005179,2,,23/03/2020,,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-LON-a5fc619e-10,DAN-LON-a5fc619e,O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1,,Daniel Zaidman,TRUE,TRUE,TRUE,TRUE,FALSE,"The inspiration is X_0770, one of the covalent fragments. I based these designs on a simple 3-step synthetic route with commercially available boc-protected piperazines. First step is nucleophilic substitution with 1-(bromomethyl)-3-chlorobenzene, then deprotection, and then amidation with 2-chloroacetyl chloride. I docked them using the constrained scaffold of X_0770, and chose that seem compatible. Also, I predict that the ones with the substitution next to the chloroacetamide will have reduced electrophile reactivity due to steric hindrance. If you have any questions, feel free to email me",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.522063922,0.23060119,2,,23/03/2020,17/04/2020,,-1,2,FALSE,10,10,602,87,87,DOCKING,11.4392674,11.15590952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7f77122c-1,NIM-UNI-7f77122c,O=c1[nH]c(=O)n(Cc2ccccc2)c2[nH]c(=O)n(-c3cccnc3)c12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Uric acid core to join fragments.,,,"x0434,x0770,x0786",,,,,,,FALSE,FALSE,2.540976236,0.16320421,2,,23/03/2020,,,-1,2,FALSE,198,3,35,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7f77122c-2,NIM-UNI-7f77122c,O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2ccccc2)cc1)N1CCOCC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Uric acid core to join fragments.,,,"x0434,x0770,x0786",,,,,,,FALSE,FALSE,2.868104785,0.25161394,3,,23/03/2020,,,-1,2,FALSE,198,3,35,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7f77122c-3,NIM-UNI-7f77122c,O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2cccc(Cl)c2)cc1)N1CCOCC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Uric acid core to join fragments.,,,"x0434,x0770,x0786",,,,,,,FALSE,FALSE,2.95062428,0.25290483,3,,23/03/2020,,,-1,2,FALSE,198,3,35,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-534877e5-1,NIM-UNI-534877e5,C=C1NC=C(c2cccc(Br)c2)C(=O)N1c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Uracil core to join fragments.,,,"x0434,x0770,x0786",,,,,,3-aminopyridine-like,FALSE,FALSE,2.902672851,0.16262433,2,,23/03/2020,,,-1,2,FALSE,198,3,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-534877e5-2,NIM-UNI-534877e5,O=C(c1ccc(Cn2cc(-c3cccc(Br)c3)c(=O)n(-c3cccnc3)c2=O)cc1)N1CCOCC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Uracil core to join fragments.,,,"x0434,x0770,x0786",,,,,,,FALSE,FALSE,2.548439062,0.1703477,2,,23/03/2020,,,-1,2,FALSE,198,3,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-534877e5-3,NIM-UNI-534877e5,O=C(c1ccc(COc2ncc(-c3cccc(Br)c3)c(=O)n2-c2cccnc2)cc1)N1CCOCC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Uracil core to join fragments.,,,"x0434,x0770,x0786",,,,,,,FALSE,FALSE,2.634482384,0.17034195,2,,23/03/2020,,,-1,2,FALSE,198,3,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3f36037a-1,GIA-UNK-3f36037a,O=C(CC(=O)N1CCOCC1)NC1CCCCC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"Malonamides could be used as potential scaffold, due to ther ability to act as a valid peptidomimetic, as it can simulate secondary structure of the natural substrate. Both chloromethyl fragment (covalent interaction) and morpholine fragment (non covalent interaction) are presented as alternative Easy synthesis, for example starting from the opening of Meldrum's acid",,,x1380,,,,,,,FALSE,FALSE,2.072163947,0.08161799,0,,23/03/2020,31/03/2020,13/05/2020,2,2,FALSE,97,7,369,54,54,MANUAL_POSSIBLY,18.97056604,12.69693774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3f36037a-2,GIA-UNK-3f36037a,O=C(CC(=O)N1CCOCC1)Nc1ccccc1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"Malonamides could be used as potential scaffold, due to ther ability to act as a valid peptidomimetic, as it can simulate secondary structure of the natural substrate. Both chloromethyl fragment (covalent interaction) and morpholine fragment (non covalent interaction) are presented as alternative Easy synthesis, for example starting from the opening of Meldrum's acid",,,x1380,,,,,,,FALSE,FALSE,1.764742053,0,0,,23/03/2020,31/03/2020,07/05/2020,2,2,FALSE,97,7,369,54,54,MANUAL_POSSIBLY,18.97056604,12.69693774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3f36037a-3,GIA-UNK-3f36037a,O=C(CCl)CNC(=O)CC(=O)NC1CCCCC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Malonamides could be used as potential scaffold, due to ther ability to act as a valid peptidomimetic, as it can simulate secondary structure of the natural substrate. Both chloromethyl fragment (covalent interaction) and morpholine fragment (non covalent interaction) are presented as alternative Easy synthesis, for example starting from the opening of Meldrum's acid",,,x1380,,,,,,,FALSE,FALSE,2.380417888,0.14678437,1,,23/03/2020,,,-1,2,FALSE,97,7,369,54,54,MANUAL_POSSIBLY,18.97056604,12.69693774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3f36037a-4,GIA-UNK-3f36037a,O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Malonamides could be used as potential scaffold, due to ther ability to act as a valid peptidomimetic, as it can simulate secondary structure of the natural substrate. Both chloromethyl fragment (covalent interaction) and morpholine fragment (non covalent interaction) are presented as alternative Easy synthesis, for example starting from the opening of Meldrum's acid",,,x1380,,,,,,,FALSE,FALSE,2.060699118,0.096043624,1,,23/03/2020,,,-1,2,FALSE,97,7,369,54,54,MANUAL_POSSIBLY,18.97056604,12.69693774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3f36037a-5,GIA-UNK-3f36037a,O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"Malonamides could be used as potential scaffold, due to ther ability to act as a valid peptidomimetic, as it can simulate secondary structure of the natural substrate. Both chloromethyl fragment (covalent interaction) and morpholine fragment (non covalent interaction) are presented as alternative Easy synthesis, for example starting from the opening of Meldrum's acid",,,x1380,,,,,,,FALSE,FALSE,2.10368726,0.14587326,1,,23/03/2020,17/04/2020,,-1,2,FALSE,97,7,369,54,54,MANUAL_POSSIBLY,18.97056604,12.69693774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3f36037a-6,GIA-UNK-3f36037a,O=C(CC(=O)N1CCOCC1)NCc1ccccc1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"Malonamides could be used as potential scaffold, due to ther ability to act as a valid peptidomimetic, as it can simulate secondary structure of the natural substrate. Both chloromethyl fragment (covalent interaction) and morpholine fragment (non covalent interaction) are presented as alternative Easy synthesis, for example starting from the opening of Meldrum's acid",,,x1380,,,,,,,TRUE,TRUE,1.823305447,0,0,,23/03/2020,31/03/2020,13/05/2020,2,2,FALSE,97,7,369,54,54,MANUAL_POSSIBLY,18.97056604,12.69693774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3f36037a-7,GIA-UNK-3f36037a,O=C(CC(=O)Nc1ccncc1)Nc1ccccc1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"Malonamides could be used as potential scaffold, due to ther ability to act as a valid peptidomimetic, as it can simulate secondary structure of the natural substrate. Both chloromethyl fragment (covalent interaction) and morpholine fragment (non covalent interaction) are presented as alternative Easy synthesis, for example starting from the opening of Meldrum's acid",,,x1380,,,,,,,FALSE,FALSE,1.677465167,0,0,,23/03/2020,31/03/2020,27/04/2020,2,2,FALSE,97,7,369,54,54,MANUAL_POSSIBLY,18.97056604,12.69693774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIR-GIT-7b3d3065-1,VIR-GIT-7b3d3065,O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12,,Viromics githubsubmission,FALSE,FALSE,FALSE,FALSE,FALSE,"Description: PCM-012781 ? PCM-0102972 ClCC(=O)N1CCC(CC1)C(=O)N2CCCCC2 PCM-0102974 CC(C)N(C)C(=O)C1CCN(CC1)C(=O)CCl piperidine-amides for MPro The aniline substitution seems especially potent. submitted on Fragalysis (github). Note these are not covalent In support of the clinical trials AI and quantum chemistry and systems biology of virus-host interactions The top 4 in various combination will be going through trial soon chloroquins:submitted as this where I can take the best part from norway hydroxychloroquine/Hydroxychloroquine Sulfate Hydroxychloroquine mono and di-phosphate Losartan which can draw from the SARS 1 experience and MERS already for ML and AI and the records in Hng KonG and mainland for nCOV-SARS 1 These belwo will come later we only have preliminary dockings here remdesivir lopinavir/ritonavir Montelukast CL3 is the one I submitted with the pdb with docking nCOV-SARS 1 ( side effects have been reported ) Ribavirin Preventive We also have looked at some natural compounds with whuan lately (OC1C=C([C@@H]2CC(=O)C3C(=CC(=CC=3O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)O2)C=CC=1OC O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O * O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 * COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 that makes sense based on an evodevoeco approach to the coronas in a combinatorial and comparative framwework morover they coevolved and can be produced fast with GMP and isolated in relatively large amounts and high purity from staple crops and from biorests they do dock quite well with 6lu7 (CASP) and makes sense in a evodevo context of the coronaviruses ( broad spectrum) is now in a clinical double blind crossover study the factory set up is ready in at lest three countries once the initial study( last crossover was interfered by the outbreak in Spain but last crossover nacebo /placebo group we will also with an will also be offerd IgM and IgG kits) but the same line of reasoning goes here a prepared nes for that this is evolution in real time as well as a need to know a bit more if some of these especially natural compound can scale well it also can be done more efficient and serve as substrates for new compounds and synbio pathway redesigns/scaffolds We also have some peptides with O and N glyosylation /moieties and modification which might serve as boosting based on stable epitopes of the M in nCOV but are not sure if that is on your agenda ? The@®© MIRRIMAX >SGI_translation-2019-06-21T16:59:53. 818Z GCTCATTGCAGTCTGCGTGCTCATGCT NOSARSCOVID also take there will be clinical trials on acute intervention using nitric oxide (but that is more a respiratory acute intervention that is dependent up on Nitric Oxide Gas Inhalation Therapy for Mechanically Ventilated Patients With Severe Acute Respiratory Syndrome Caused by SARS-CoV2: a Randomized Clinical Trial. but t that will have to be dependent upon indirect mesures of inducible NOS. Not necessarily for production at this time however as more host -virion interactions become available and the randomized clinical trial progresses it would be of interest to learn more about possible systemsbiology and systemic effects of the drugs effects and in producing antibodies for immonogold will rely on that the biological active molecules is available in high purity as a control mechanism for in situ detection of the molecules (in biopsies ) and high resolution microscopic and spectroscopic tehniques ( forensics) and redesign and of course rationale on scaling up in due time once we have the data in from the studies with regards to testing and experiements which in vitro and cell lines do you have in place from especially the respiratory system and tracts ? PS there may be biopsies and cells available for Immunogold etc but currently grade 3. 3",,,"x1308,x1458,x1380",,,,,,,TRUE,TRUE,2.565542588,0,0,,23/03/2020,,,-1,2,FALSE,3,6,7979,3102,,MANUAL_POSSIBLY,1180.214,172.8248754,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIR-GIT-7b3d3065-2,VIR-GIT-7b3d3065,O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1,CC(=O)N1CCC(CC1)C(=O)N2CCCCC2,Viromics githubsubmission,FALSE,TRUE,TRUE,FALSE,TRUE,"Description: PCM-012781 ? PCM-0102972 ClCC(=O)N1CCC(CC1)C(=O)N2CCCCC2 PCM-0102974 CC(C)N(C)C(=O)C1CCN(CC1)C(=O)CCl piperidine-amides for MPro The aniline substitution seems especially potent. submitted on Fragalysis (github). Second batch of submissions of fragments in order to generate Moonshot CID.",,,"x1458,x1380",x1380,x1380,,Chloroacetamide,5RFO,,TRUE,TRUE,1.99564348,1,0,,23/03/2020,31/03/2020,16/04/2021,6,2,FALSE,3,6,621,243,243,MANUAL_POSSIBLY,84.32931034,30.38921724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIR-GIT-7b3d3065-3,VIR-GIT-7b3d3065,CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1,CC(C)N(C)C(=O)C1CCN(CC1)C(=O)C,Viromics githubsubmission,FALSE,TRUE,TRUE,FALSE,TRUE,"Description: PCM-012781 ? PCM-0102972 ClCC(=O)N1CCC(CC1)C(=O)N2CCCCC2 PCM-0102974 CC(C)N(C)C(=O)C1CCN(CC1)C(=O)CCl piperidine-amides for MPro The aniline substitution seems especially potent. submitted on Fragalysis (github). Second batch of submissions of fragments in order to generate Moonshot CID.",,,"x1458,x1380",x1458,x1458,,Chloroacetamide,5RFY,,TRUE,TRUE,2.278445043,0,0,,23/03/2020,31/03/2020,16/04/2021,6,2,FALSE,3,6,621,243,243,MANUAL_POSSIBLY,84.32931034,30.38921724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-GIT-deadff56-2,MAT-GIT-deadff56,CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12,,Matthias Bauer,FALSE,FALSE,FALSE,FALSE,FALSE,"Hi, here is a quick idea for growing the fluoroindole fragment (x010) via merging with other fragments and aiming to harness a Met-chloro halogen bond. Best wishes, Matthias Cl added to interact with Met 165. Very interesting idea - submitted on github (https://github. com/m2ms/fragalysis-frontend/issues/169)",,,"x0104,x0434,x0678",,,,,,,FALSE,FALSE,2.489484041,0.16604504,2,,23/03/2020,,,-1,2,FALSE,4,3,313,49,49,MANUAL,13.51634249,11.21572199,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-GIT-deadff56-3,MAT-GIT-deadff56,CC(=O)NCCc1c[nH]c2c(-c3ncoc3C)cc(C#N)c(Cl)c12,,Matthias Bauer,FALSE,FALSE,FALSE,FALSE,FALSE,"Hi, here is a quick idea for growing the fluoroindole fragment (x010) via merging with other fragments and aiming to harness a Met-chloro halogen bond. Best wishes, Matthias Cl added to interact with Met 165. Very interesting idea - submitted on github (https://github. com/m2ms/fragalysis-frontend/issues/169)",,,"x0104,x0434,x0678",,,,,,,FALSE,FALSE,3.177254618,0.3932261,4,,23/03/2020,,,-1,2,FALSE,4,3,313,49,49,MANUAL,13.51634249,11.21572199,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-GIT-deadff56-4,MAT-GIT-deadff56,CC(=O)NCCc1c[nH]c2c(-c3ncoc3CC#Cc3cccnc3)cc(C#N)c(Cl)c12,,Matthias Bauer,FALSE,FALSE,FALSE,FALSE,FALSE,"Hi, here is a quick idea for growing the fluoroindole fragment (x010) via merging with other fragments and aiming to harness a Met-chloro halogen bond. Best wishes, Matthias Cl added to interact with Met 165. Very interesting idea - submitted on github (https://github. com/m2ms/fragalysis-frontend/issues/169)",,,"x0104,x0434,x0678",,,,,,,FALSE,FALSE,3.449192846,0.48615468,7,,23/03/2020,,,-1,2,FALSE,4,3,313,49,49,MANUAL,13.51634249,11.21572199,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ISA-SCH-8e98219b-1,ISA-SCH-8e98219b,N=C(Nc1ccc(F)cc1)Nc1cccnc1,,Isabel Rozas,FALSE,FALSE,FALSE,FALSE,FALSE,Combining features of X_0434 (versatile synthetic core) with those of X_1418 and X_1334 but incorporating a guanidine moeity instead of a urea. Adding a p-F to the aromatic system to increase metabolic stability and the CH3CO in the piperazine ring to control basicity,,,x0434,,,,,,,FALSE,FALSE,2.199263442,0.07773997,0,,23/03/2020,,,-1,2,FALSE,4,4,270,43,43,MANUAL_POSSIBLY,13.68818182,13.34042727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ISA-SCH-8e98219b-2,ISA-SCH-8e98219b,CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1,,Isabel Rozas,FALSE,FALSE,FALSE,FALSE,FALSE,Combining features of X_0434 (versatile synthetic core) with those of X_1418 and X_1334 but incorporating a guanidine moeity instead of a urea. Adding a p-F to the aromatic system to increase metabolic stability and the CH3CO in the piperazine ring to control basicity,,,x0434,,,,,,,FALSE,FALSE,2.434757571,0.3978252,,,23/03/2020,,,-1,2,FALSE,4,4,270,43,43,MANUAL_POSSIBLY,13.68818182,13.34042727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ISA-SCH-8e98219b-3,ISA-SCH-8e98219b,CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1,,Isabel Rozas,FALSE,FALSE,FALSE,FALSE,FALSE,Combining features of X_0434 (versatile synthetic core) with those of X_1418 and X_1334 but incorporating a guanidine moeity instead of a urea. Adding a p-F to the aromatic system to increase metabolic stability and the CH3CO in the piperazine ring to control basicity,,,x0434,,,,,,,FALSE,FALSE,3.095324037,0.40708554,,,23/03/2020,,,-1,2,FALSE,4,4,270,43,43,MANUAL_POSSIBLY,13.68818182,13.34042727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ISA-SCH-8e98219b-4,ISA-SCH-8e98219b,N=C(Nc1cccnc1)Nc1csc(Cl)c1,,Isabel Rozas,FALSE,FALSE,FALSE,FALSE,FALSE,Combining features of X_0434 (versatile synthetic core) with those of X_1418 and X_1334 but incorporating a guanidine moeity instead of a urea. Adding a p-F to the aromatic system to increase metabolic stability and the CH3CO in the piperazine ring to control basicity,,,x0434,,,,,,,FALSE,FALSE,3.002900315,0.09171649,1,,23/03/2020,,,-1,2,FALSE,4,4,270,43,43,MANUAL_POSSIBLY,13.68818182,13.34042727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-c9bfe74c-1,NAU-LAT-c9bfe74c,Nc1c(O)cc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)c2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by the many amide/sulfinamide functionality containing fragments and chloroquine. Performed molecular docking with UCSF Chimera/AutoDock Vina fragment-wise, then combined fragments and docked again. Submitted compounds with the highest docking scores Synthesis of these compounds is pretty straightforward and short, starting from readily accessible compounds. Can help with synthesis schemes if required",,,"x0072,x0104",,,,,,,FALSE,FALSE,2.576803328,0.27367115,3,,23/03/2020,,,-1,2,FALSE,172,4,413,54,54,DOCKING,13.57703704,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-c9bfe74c-2,NAU-LAT-c9bfe74c,O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(O)c3ncccc23)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by the many amide/sulfinamide functionality containing fragments and chloroquine. Performed molecular docking with UCSF Chimera/AutoDock Vina fragment-wise, then combined fragments and docked again. Submitted compounds with the highest docking scores Synthesis of these compounds is pretty straightforward and short, starting from readily accessible compounds. Can help with synthesis schemes if required",,,"x0072,x0104",,,,,,,FALSE,FALSE,2.485999443,0.1410116,1,,23/03/2020,,,-1,2,FALSE,172,4,413,54,54,DOCKING,13.57703704,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-c9bfe74c-3,NAU-LAT-c9bfe74c,Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(O)c4ncccc34)CC2)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by the many amide/sulfinamide functionality containing fragments and chloroquine. Performed molecular docking with UCSF Chimera/AutoDock Vina fragment-wise, then combined fragments and docked again. Submitted compounds with the highest docking scores Synthesis of these compounds is pretty straightforward and short, starting from readily accessible compounds. Can help with synthesis schemes if required",,,"x0072,x0104",,,,,,,FALSE,FALSE,2.393675132,0.1946245,1,,23/03/2020,,,-1,2,FALSE,172,4,413,54,54,DOCKING,13.57703704,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-c9bfe74c-4,NAU-LAT-c9bfe74c,Nc1ccc(O)c(C(=O)N2CCN(S(=O)(=O)c3cc(O)c(N)c4ccccc34)CC2)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by the many amide/sulfinamide functionality containing fragments and chloroquine. Performed molecular docking with UCSF Chimera/AutoDock Vina fragment-wise, then combined fragments and docked again. Submitted compounds with the highest docking scores Synthesis of these compounds is pretty straightforward and short, starting from readily accessible compounds. Can help with synthesis schemes if required",,,"x0072,x0104",,,,,,,FALSE,FALSE,2.489572398,0.34757385,4,,23/03/2020,,,-1,2,FALSE,172,4,413,54,54,DOCKING,13.57703704,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-1,JAN-GHE-1d98ec1c,CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.020561392,0.27852106,3,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-2,JAN-GHE-1d98ec1c,CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.090658288,0.12795427,1,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-3,JAN-GHE-1d98ec1c,CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)[nH]c3c2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.377859004,0.21878755,2,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-4,JAN-GHE-1d98ec1c,CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.327145302,0.11591412,1,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-5,JAN-GHE-1d98ec1c,CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3n2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.171744859,0.14304626,1,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-6,JAN-GHE-1d98ec1c,CC(=O)N1CCN(CC(=O)c2cccc(CS(N)(=O)=O)c2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.137728784,0.19918467,1,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-4,LON-WEI-b8d98729,CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Combinations of preserved sulfonamide and acetylpiperazine parts. Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,"x1386,x0692,x0195,x0161",,,,,,3-aminopyridine-like,TRUE,TRUE,1.902680432,0.054011196,0,,23/03/2020,31/03/2020,09/04/2020,2,2,FALSE,140,52,411,170,170,MANUAL_POSSIBLY,61.13479532,26.70769064,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-8,JAN-GHE-1d98ec1c,CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.27798086,0.08963456,1,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-9,JAN-GHE-1d98ec1c,CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.450780023,0.16539593,1,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-1d98ec1c-10,JAN-GHE-1d98ec1c,CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Combinations of preserved sulfonamide and acetylpiperazine parts,,,"x0161,x0195,x0692,x1386",,,,,,,FALSE,FALSE,2.240472664,0.17813693,2,,23/03/2020,,,-1,2,FALSE,140,9,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-FAC-880f6604-1,GAB-FAC-880f6604,O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1,,Gabriel NavarreteVazquez,FALSE,TRUE,TRUE,FALSE,FALSE,"Compound is an analogue of Chloroquine, an antimalarial and immunomodulator drug, which has been tested agains COVID2019 and showed potency in the low micromolar range EC50= 1. 13 microMolar. I think it is a good lead. This and other compounds have been syntheised in my lab using a short 2-step route. Compounds showed antiprotozoal and antitubercular effect, and could shown antiviral properties",,,x0072,,,,,,,FALSE,FALSE,2.001635852,0.080297954,1,,23/03/2020,31/03/2020,13/05/2020,2,2,FALSE,2,1,397,62,62,MANUAL_POSSIBLY,11.18547619,10.68357302,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-FAC-0d239413-1,GAB-FAC-0d239413,N#Cc1cccc(C(=O)Nc2ncc([N+](=O)[O-])s2)c1,,Gabriel Navarrete Vazquez,FALSE,TRUE,FALSE,FALSE,FALSE,"Compound is an analogue of nitazoxanide, a broad spectrum amtimicrobial drug. Nitazoxanide has been tested agains COVID2019 and showed potency in the low micromolar range EC50= 2. 12 microMolar. I think it is a good lead. This compound and some other related are prepared in a one step route in my medchem lab. we designed these molecules as antiprotozoal drugs, but some of them also showed antiviral effect against rotavirus and influenza",,,x0072,,,,,,,TRUE,TRUE,2.276090163,0.0823029,0,,23/03/2020,31/03/2020,,-1,2,FALSE,1,1,440,72,72,MANUAL_POSSIBLY,10.64841096,10.41709836,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-FAC-da17721d-1,GAB-FAC-da17721d,CCCCOc1ccc(NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,,Gabriel NavarreteVazquez,FALSE,FALSE,FALSE,FALSE,FALSE,"Compound is an analogue of nitazoxanide, a broad spectrum amtimicrobial drug. Nitazoxanide has been tested agains COVID2019 and showed potency in the low micromolar range EC50= 2. 12 microMolar. I think it is a good lead. This compound and some other ureas are prepared in a one step route in my medchem lab. we designed these molecules as broad antiprotozoal drugs with nanomolar potencies, and also showed antimycobacterial effect",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.159477998,0,0,,23/03/2020,,,-1,2,FALSE,2,1,432,69,69,MANUAL_POSSIBLY,10.97,10.6469,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-CHE-41f76505-1,JON-CHE-41f76505,NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O,,Jonathan Ahmet,FALSE,FALSE,FALSE,FALSE,FALSE,"In a small trial, Favipiravir had a more potent antiviral action on SARS-CoV-2 than lopinavir/ritonavir. Attach Favipiravir to any of the alpha-chloroacetamides fragments. Make the O and N alkylated products",,,x1380,,,,,,,FALSE,FALSE,2.628822929,0.09107249,1,,23/03/2020,,,-1,2,FALSE,2,2,215,31,31,MANUAL_POSSIBLY,11.83242424,12.79482727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-CHE-41f76505-2,JON-CHE-41f76505,NC(=O)c1nc(F)cnc1OCC(=O)N1CCC(C(=O)N2CCCCC2)CC1,,Jonathan Ahmet,FALSE,FALSE,FALSE,FALSE,FALSE,"In a small trial, Favipiravir had a more potent antiviral action on SARS-CoV-2 than lopinavir/ritonavir. Attach Favipiravir to any of the alpha-chloroacetamides fragments. Make the O and N alkylated products",,,x1380,,,,,,,FALSE,FALSE,2.612049219,0.05506151,0,,23/03/2020,,,-1,2,FALSE,2,2,215,31,31,MANUAL_POSSIBLY,11.83242424,12.79482727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEB-HKI-06b43755-1,SEB-HKI-06b43755,O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21,,Sebastian Schieferdecker,FALSE,FALSE,FALSE,FALSE,FALSE,The design is based on crystal structure Mpro-x0749. The fragment shows favorable pi stacking to Hie41 and H-bonding to Gly143. These interactions were used for a receptor based ligand design strategy for a covalent inhibitor of Cys145. The benzothiazinone partial structure was replaced by benzoimidazole to lower cLogP and the cyclohexyl side chain was replaced with a 1H-indol-6-ol partial structure to increase metabolic stability and introduce an additional H-bond to Thr26. Covalent docking shows the same binding mode as the fragment hit crystal structure,,,x0749,,,,,,,FALSE,FALSE,2.604229983,0.2484852,3,,23/03/2020,,,-1,2,FALSE,2,2,568,84,84,DOCKING,11.65219355,13.04830731,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEB-HKI-06b43755-2,SEB-HKI-06b43755,Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21,,Sebastian Schieferdecker,FALSE,FALSE,FALSE,FALSE,FALSE,The design is based on crystal structure Mpro-x0749. The fragment shows favorable pi stacking to Hie41 and H-bonding to Gly143. These interactions were used for a receptor based ligand design strategy for a covalent inhibitor of Cys145. The benzothiazinone partial structure was replaced by benzoimidazole to lower cLogP and the cyclohexyl side chain was replaced with a 1H-indol-6-ol partial structure to increase metabolic stability and introduce an additional H-bond to Thr26. Covalent docking shows the same binding mode as the fragment hit crystal structure,,,x0749,,,,,,,FALSE,FALSE,2.603872623,0.24594568,3,,23/03/2020,,,-1,2,FALSE,2,2,568,84,84,DOCKING,11.65219355,13.04830731,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-UNI-2e92c4b1-1,JAN-UNI-2e92c4b1,N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1,,Janine Gray,FALSE,FALSE,FALSE,FALSE,FALSE,"Combinations of x195, 434, 305 387 which are in similar positions to try and expand into two pocket. Replacement of urea or sulphonamide with bioisosteres. Some look pretty heteroatom heaving but pyridine could be replaced by benzene",,,"x0195,x0305,x0387,x0434",,,,,,,FALSE,FALSE,2.557461819,0.16128494,2,,23/03/2020,,,-1,2,FALSE,5,6,235,37,37,MANUAL_POSSIBLY,10.02859649,11.74424035,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-UNI-2e92c4b1-2,JAN-UNI-2e92c4b1,N#C/N=C(/Nc1cccnc1)Nc1cncc(C#N)c1,,Janine Gray,FALSE,FALSE,FALSE,FALSE,FALSE,"Combinations of x195, 434, 305 387 which are in similar positions to try and expand into two pocket. Replacement of urea or sulphonamide with bioisosteres. Some look pretty heteroatom heaving but pyridine could be replaced by benzene",,,"x0195,x0305,x0387,x0434",,,,,,,FALSE,FALSE,2.845561419,0.16293488,1,,23/03/2020,,,-1,2,FALSE,5,6,235,37,37,MANUAL_POSSIBLY,10.02859649,11.74424035,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-UNI-2e92c4b1-3,JAN-UNI-2e92c4b1,CCNc1ncc(C#N)cc1CN1CCC(O)CC1,,Janine Gray,FALSE,FALSE,FALSE,FALSE,FALSE,"Combinations of x195, 434, 305 387 which are in similar positions to try and expand into two pocket. Replacement of urea or sulphonamide with bioisosteres. Some look pretty heteroatom heaving but pyridine could be replaced by benzene. 0305/0387 COMBOS.",,,"x0305,x0387,x0434,x0195",,,,,,,FALSE,FALSE,2.485741251,0.13610098,1,,23/03/2020,,,-1,2,FALSE,5,6,515,207,207,MANUAL_POSSIBLY,72.1628,28.47805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-UNI-2e92c4b1-4,JAN-UNI-2e92c4b1,CCNc1ncc(C#N)cc1CNc1ccno1,,Janine Gray,FALSE,FALSE,FALSE,FALSE,FALSE,"Combinations of x195, 434, 305 387 which are in similar positions to try and expand into two pocket. Replacement of urea or sulphonamide with bioisosteres. Some look pretty heteroatom heaving but pyridine could be replaced by benzene",,,"x0195,x0305,x0387,x0434",,,,,,,FALSE,FALSE,3.069771343,0.16952491,2,,23/03/2020,,,-1,2,FALSE,5,6,235,37,37,MANUAL_POSSIBLY,10.02859649,11.74424035,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-UNI-2e92c4b1-5,JAN-UNI-2e92c4b1,CCNc1ncc(C#N)cc1CNc1cc(O)no1,,Janine Gray,FALSE,FALSE,FALSE,FALSE,FALSE,"Combinations of x195, 434, 305 387 which are in similar positions to try and expand into two pocket. Replacement of urea or sulphonamide with bioisosteres. Some look pretty heteroatom heaving but pyridine could be replaced by benzene",,,"x0195,x0305,x0387,x0434",,,,,,,FALSE,FALSE,3.15141561,0.1872916,2,,23/03/2020,,,-1,2,FALSE,5,6,235,37,37,MANUAL_POSSIBLY,10.02859649,11.74424035,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PED-UNI-a9f4e7c0-1,PED-UNI-a9f4e7c0,[CH2]C(=O)N1CCN(S(=O)(=O)C2=CC([C@H]3CN(C(=O)NCc4ccc(C#N)cc4)CCO3)C(Cl)=C[CH]2)CC1,,Pedro Silva,FALSE,FALSE,FALSE,FALSE,FALSE,"Built from X_1249 and X_1308 ,by eye. A quick energy minimization suggests it should maintain most of the interactions observed in the separate fragments.",,,"x1249,x1308",,,,,,,FALSE,FALSE,4.15603022,0.8322345,,,23/03/2020,,,-1,2,FALSE,8,1,156,24,24,MANUAL_POSSIBLY,5.512666667,10.36583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PED-UNI-8d53fd73-1,PED-UNI-8d53fd73,Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1,,Pedro Silva,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, Quick minimization suggests many of the interactions could be mantained. Two fragements combined due to the proximity of their binding sites. Energy minimization suggests most interactions are kept in the combined molecule.",,,"x0072,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,2.649769767,0.20105633,1,,23/03/2020,,,-1,2,FALSE,8,2,477,194,194,MANUAL_POSSIBLY,70.26158974,28.36973077,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PED-UNI-292b67d6-1,PED-UNI-292b67d6,Cc1ccncc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)cc1,,Pedro Silva,FALSE,FALSE,FALSE,FALSE,FALSE,Two fragments combined due to the proximity of their binding sites. Energy minimization suggests most interactions are kept in the combined molecule.,,,"x0107,x0161",,,,,,,FALSE,FALSE,1.964969867,0.08015923,0,,23/03/2020,,,-1,2,FALSE,8,1,152,22,22,MANUAL_POSSIBLY,10.95664032,11.70678458,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PED-UNI-d0b586b3-1,PED-UNI-d0b586b3,NS(=O)(=O)c1ccc2c(c1)N[C@@H](C[C@H](c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)CC2,,Pedro Silva,FALSE,FALSE,FALSE,FALSE,FALSE,merged both fragments due to the closeness of their binding sites. Optimization (MM) did not cause large changes in binding mode.,,,"x0195,x1385",,,,,,,FALSE,FALSE,3.713255787,0.45267227,3,,23/03/2020,,,-1,2,FALSE,8,1,132,21,21,MANUAL,4.837272727,9.156590909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PED-UNI-89deb5c9-1,PED-UNI-89deb5c9,NS(=O)(=O)c1ccc(Br)c(CCN2CCCN(C(=O)CCl)CC2)c1,,Pedro Silva,FALSE,TRUE,FALSE,FALSE,FALSE,Close proximity of both binding sites.,,,"x0831,x0946",,,,,,,FALSE,FALSE,2.358234203,0.19781065,1,,23/03/2020,17/04/2020,,-1,2,FALSE,8,1,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAV-REL-e0cd5b56-1,RAV-REL-e0cd5b56,C=CC(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccccc2Cl)C1,,Ravi Kurukulasuriya,FALSE,FALSE,FALSE,FALSE,FALSE,"Hello Team, please take a look at the following 3 structures that are attempting to engage Cys 145 via the acyl-dihydroisoquinoline and related hits in cluster-2. Thank you for this incredible effort to help humanity at their of hour of need. Ravi Kurukulasuriya Relay Chemistry.",,,x1420,,,,,,,FALSE,FALSE,3.019833237,0.61127895,,,23/03/2020,,,-1,2,FALSE,3,3,290,45,45,MANUAL_POSSIBLY,10.32742021,10.74819149,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAV-REL-e0cd5b56-2,RAV-REL-e0cd5b56,C=C(C)C(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccccc2Cl)C1,,Ravi Kurukulasuriya,FALSE,FALSE,FALSE,FALSE,FALSE,"Hello Team, please take a look at the following 3 structures that are attempting to engage Cys 145 via the acyl-dihydroisoquinoline and related hits in cluster-2. Thank you for this incredible effort to help humanity at their of hour of need. Ravi Kurukulasuriya Relay Chemistry.",,,x1420,,,,,,,FALSE,FALSE,3.037001683,0.6139826,,,23/03/2020,,,-1,2,FALSE,3,3,290,45,45,MANUAL_POSSIBLY,10.32742021,10.74819149,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAV-REL-e0cd5b56-3,RAV-REL-e0cd5b56,C=CC(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccc(C(C)(C)O)cc2Cl)C1,,Ravi Kurukulasuriya,FALSE,FALSE,FALSE,FALSE,FALSE,"Hello Team, please take a look at the following 3 structures that are attempting to engage Cys 145 via the acyl-dihydroisoquinoline and related hits in cluster-2. Thank you for this incredible effort to help humanity at their of hour of need. Ravi Kurukulasuriya Relay Chemistry.",,,x1420,,,,,,,FALSE,FALSE,3.308025981,0.64760786,,,23/03/2020,,,-1,2,FALSE,3,3,290,45,45,MANUAL_POSSIBLY,10.32742021,10.74819149,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-1,GIA-UNK-d2defdc3,O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,FALSE,FALSE,2.817470365,0.28665408,1,,23/03/2020,31/03/2020,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-2,GIA-UNK-d2defdc3,O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,TRUE,TRUE,2.608144212,0.19358888,1,,23/03/2020,31/03/2020,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-3,GIA-UNK-d2defdc3,CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,FALSE,FALSE,2.910207589,0.2869583,1,,23/03/2020,31/03/2020,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-4,GIA-UNK-d2defdc3,CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,TRUE,TRUE,2.70669605,0.19586775,1,,23/03/2020,31/03/2020,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-5,GIA-UNK-d2defdc3,O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,FALSE,FALSE,2.666127641,0.20088251,1,,23/03/2020,,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-6,GIA-UNK-d2defdc3,O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,TRUE,TRUE,2.297516931,0,0,,23/03/2020,31/03/2020,27/04/2020,2,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-7,GIA-UNK-d2defdc3,O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,FALSE,FALSE,2.586452037,0.3333604,2,,23/03/2020,17/04/2020,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-8,GIA-UNK-d2defdc3,O=C(CCl)NCC(=O)C1CCCN1C(=O)C1CCCCC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,FALSE,FALSE,2.779005101,0.33513993,2,,23/03/2020,,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-d2defdc3-9,GIA-UNK-d2defdc3,CN(CC(=O)C1CCCN1C(=O)c1ccccc1)C(=O)CCl,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"Insert of a different scaffolds (1,2-diamino-cyclohexyl or carboxyaminocyclohexyl or proline) which could direct the two fragment into the enzyme subpockets, by creating a L-shape to the molecule. Addtional methyl on the eventual glycine portion has been placed in order to prevent metabolism Easy synthesis, almost only couplings and simple protection/deprotections are needed",,,x0540,,,,,,,FALSE,FALSE,2.724038786,0.32836232,2,,23/03/2020,17/04/2020,,-1,2,FALSE,97,9,378,54,54,MANUAL,25.21212121,12.51292424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-abdb2f0c-1,JOH-UNI-abdb2f0c,O=C(Nc1cccnc1)c1ccc(N2CCCOCC2)cn1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Allows for Buch. Hartwig on Br a protected ester ; scope for other high sp3 amines e. g. 2- or 3-Me morpholines, piperazines, piperidines. Deprotect ester and do simple amide couplings with e. g. 3-amino pyridine, regiomers, other biosiosteres. Is there a way of incorporating the CN from the original nitrile hit too?. Low clogP 0. 58 and PSA (66 A2) from Chemdraw for original idea (LHS). Synthetically feasible and poised; 4-Br, 2-Co2H pyr is cheap",,,"x0434,x1077",,,,,,,FALSE,FALSE,2.1327617,0.10655758,1,,23/03/2020,,,-1,2,FALSE,251,4,451,75,75,MANUAL,7.43085443,13.32047722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-abdb2f0c-2,JOH-UNI-abdb2f0c,N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Allows for Buch. Hartwig on Br a protected ester ; scope for other high sp3 amines e. g. 2- or 3-Me morpholines, piperazines, piperidines. Deprotect ester and do simple amide couplings with e. g. 3-amino pyridine, regiomers, other biosiosteres. Is there a way of incorporating the CN from the original nitrile hit too?. Low clogP 0. 58 and PSA (66 A2) from Chemdraw for original idea (LHS). Synthetically feasible and poised; 4-Br, 2-Co2H pyr is cheap",,,"x0434,x1077",,,,,,,FALSE,FALSE,2.469045991,0.16111183,2,,23/03/2020,,,-1,2,FALSE,251,4,451,75,75,MANUAL,7.43085443,13.32047722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-abdb2f0c-3,JOH-UNI-abdb2f0c,O=C(CCl)c1ccc(N2CCCOCC2)cn1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Allows for Buch. Hartwig on Br a protected ester ; scope for other high sp3 amines e. g. 2- or 3-Me morpholines, piperazines, piperidines. Deprotect ester and do simple amide couplings with e. g. 3-amino pyridine, regiomers, other biosiosteres. Is there a way of incorporating the CN from the original nitrile hit too?. Low clogP 0. 58 and PSA (66 A2) from Chemdraw for original idea (LHS). Synthetically feasible and poised; 4-Br, 2-Co2H pyr is cheap",,,"x0434,x1077",,,,,,,FALSE,FALSE,2.372809439,0.08711462,1,,23/03/2020,,,-1,2,FALSE,251,4,451,75,75,MANUAL,7.43085443,13.32047722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-abdb2f0c-4,JOH-UNI-abdb2f0c,N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Allows for Buch. Hartwig on Br a protected ester ; scope for other high sp3 amines e. g. 2- or 3-Me morpholines, piperazines, piperidines. Deprotect ester and do simple amide couplings with e. g. 3-amino pyridine, regiomers, other biosiosteres. Is there a way of incorporating the CN from the original nitrile hit too?. Low clogP 0. 58 and PSA (66 A2) from Chemdraw for original idea (LHS). Synthetically feasible and poised; 4-Br, 2-Co2H pyr is cheap",,,"x0434,x1077",,,,,,,FALSE,FALSE,2.838845913,0.16009152,2,,23/03/2020,,,-1,2,FALSE,251,4,451,75,75,MANUAL,7.43085443,13.32047722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEH-REV-83a5a839-1,NEH-REV-83a5a839,CS(=O)(=O)Nc1ccc2c(c1)c(=O)n(-c1cncc(N)c1)c(=O)n2-c1ncc[nH]1,,Neha Rana,FALSE,FALSE,FALSE,FALSE,FALSE,"The submitted compound was tested using 0. 2 micro-second Gaussian accelerated Molecular Dynamics simulation in AMBER software. The compound was highly stable and makes several consistent interactions with the binding site residues throughout the simulation, such as: 1. The pyridine N makes a very strong hydrogen bond with nearby His163 sidechain. 2. The same pyridine creates an aromatic interaction environment with nearby aromatic residues, His163 and His172. 3. The terminal amino group on pyridine ring, on the virtue of being protonated at physiological pH, makes a salt-bridge interaction with negatively-charged Glu166. 4. The same terminal amino group on pyridine ring, also makes a hydrogen bond with side-chain amide group of Asn142. 5. One of the carbonyl oxygens on the middle dipyrimidone-like ring makes the pivotal hydrogen bond interaction with backbone of His164. 6. The other carbonyl oxygen on the dipyrimidone-like ring could make a very likely interaction with backbone of Gly149, as this is present on a very long and flexible loop. The primary reason of making the dipyrimidone was to constrain the orientation of the molecule and connect different pieces of molecule. 7. The fused phenyl group of dipyrimidone-like entity provides critical aromatic interaction with aromatic residue His41. 8. The imidazole also makes a highly favorable aromatic interaction with side-chain of His41, along with a hydrogen bond between imidazole NH and N of His41. 9. The N-sulphonamide =O makes a hydrogen bond with backbone of Thr26, along with several hydrogen bonds with a network of waters. Please see notes for additional details The initial design was inspired by visually identifying key pharmacophores of crystallized non-covalent fragments. After making the assessment that His41 and His163 provide consistent aromatic interactions in most fragments along with a hydrogen bond with backbone CO of His164, bound fragments Mpro-x0434_bound and Mpro-x0072_bound were selected for the initial idea. The submitted design was arrived at by analyzing nearby residues and attempting different aromatic ring substitution and different functional groups that had the right geometry for optimal interactions as well as drug-like properties",,,"x0072,x0434",,,,,,,FALSE,FALSE,3.00064099,0.24098206,3,,23/03/2020,,,-1,2,FALSE,6,1,2260,336,336,MANUAL_POSSIBLY,12.36354639,11.77110295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-1,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.843081501,0.24884583,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-2,DAR-DIA-eace69ff,CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.683904228,0.25895408,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-3,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(S(=O)(=O)c3ccccc3)cn(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.733854228,0.4524421,4,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-4,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CCN1CCN(C)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.703004654,0.2479922,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-5,DAR-DIA-eace69ff,CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.862148284,0.24859707,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-6,DAR-DIA-eace69ff,CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.614633067,0.27250054,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-7,DAR-DIA-eace69ff,CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.545159185,0.25145403,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-8,DAR-DIA-eace69ff,CSc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.596824696,0.47752008,4,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-9,DAR-DIA-eace69ff,CCc1cc(OC2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.463801354,0.2535791,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-10,DAR-DIA-eace69ff,CCc1cc(C2CCCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.559763657,0.2548353,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-11,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.59512287,0.26147133,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-12,DAR-DIA-eace69ff,CCc1cc(N2CCCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.409692394,0.25412816,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-13,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2CC1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.665351735,0.24858329,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-14,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2Cc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.452668218,0.25290233,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-15,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)C1=CC=CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,3.140400603,0.3280393,4,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-16,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.651017801,0.25054988,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-17,DAR-DIA-eace69ff,CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(C)=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.747714753,0.2685196,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-18,DAR-DIA-eace69ff,CCc1cc(OC2CCCCCC2)c2[nH]cc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.493731381,0.18471691,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-19,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2cncc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.509335577,0.5329131,,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-20,DAR-DIA-eace69ff,CCc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.148814329,0.09254284,1,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-21,DAR-DIA-eace69ff,COc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.393615665,0.20919278,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-22,DAR-DIA-eace69ff,CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(CF)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.639798082,0.297988,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-23,DAR-DIA-eace69ff,CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(CCl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.5839805,0.27930617,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-24,DAR-DIA-eace69ff,CCc1cc(NC2CCCCC2)c2[nH]cc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.494083797,0.18347432,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-25,DAR-DIA-eace69ff,CCc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.469701379,0.18557414,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-26,DAR-DIA-eace69ff,CCc1cc(N2CCCCCC2)c2ccn(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.489316764,0.24123512,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-27,DAR-DIA-eace69ff,CCc1cc(OC2CCCCC2)c2[nH]cc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.502415665,0.18488307,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-28,DAR-DIA-eace69ff,CCc1cc(N2CCCCCC2)c2scc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.556151929,0.34629804,3,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-29,DAR-DIA-eace69ff,CCc1cc(CC2CCCCC2)c2[nH]cc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.541006874,0.17601208,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-30,DAR-DIA-eace69ff,CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(F)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.438688236,0.17192173,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-31,DAR-DIA-eace69ff,CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.414815159,0.17131288,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-32,DAR-DIA-eace69ff,CN(C)Cc1c[nH]c2c(-c3ccccc3)cc(F)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.192014581,0.1603021,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-33,DAR-DIA-eace69ff,CN(C)Cc1c[nH]c2c(C3=CC=CC3)cc(F)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.953369456,0.39347333,4,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-34,DAR-DIA-eace69ff,CCCc1cc(CC)cc2c(CN(C)C)c[nH]c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,FALSE,FALSE,2.485086503,0.17592987,2,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-35,DAR-DIA-eace69ff,COc1ccc2[nH]cc(CN(C)C)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,TRUE,TRUE,1.965696855,0,0,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-36,DAR-DIA-eace69ff,CNCc1c[nH]c2ccc(F)cc12,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,TRUE,Analogues of x0104/Melatonin,,,x0104,x3351,x3351,x3351,Moonshot - allosteric,,,TRUE,TRUE,2.040312099,0,0,,23/03/2020,,07/05/2020,2,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-eace69ff-37,DAR-DIA-eace69ff,CNCc1c[nH]c2ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of x0104/Melatonin,,,x0104,,,,,,,TRUE,TRUE,2.018382785,0,0,,23/03/2020,,,-1,2,FALSE,837,37,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-1,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cccc(NCC(=O)Nc3cccnc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -. The compounds were designed by conjugation of different fragments. The corresponding compounds were docked. The docking poses in pdb format are attached",,,"x0104,x0434,x0692,x0305,x1386",,,,,,,FALSE,FALSE,2.351737459,0.2161379,2,,23/03/2020,,,-1,2,FALSE,125,22,25037,9824,,MANUAL_POSSIBLY,3335.268926,454.3200863,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-2,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(F)cc(NCC(=O)Nc3cccnc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.492982808,0.23634025,2,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-3,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3cccnc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -. See the design rationale from https://covid. postera. ai/covid/submissions/ed886787-7a03-461a-8e89-d76e33337a9e. This is the re-docked pose of the compound following design. Score vs. RMSD plot of docking run available upon request. Docking pose converged. This is an example pose from the compound cluster submitted under https://covid. postera. ai/covid/submissions/ed886787-7a03-461a-8e89-d76e33337a9e",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.490385403,0.21991315,2,,23/03/2020,,,-1,2,FALSE,125,22,25539,10034,,MANUAL_POSSIBLY,3404.808948,463.396733,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-4,BEN-VAN-ed886787,C=CC(=O)NC(=O)CNc1cc(F)cc(Cc2nc(NCC)ccc2F)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.750583808,0.30404323,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-5,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(F)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.620276748,0.27645805,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-6,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(Cl)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.617740458,0.2714562,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-7,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(C)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.598530141,0.2420658,2,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-8,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(CC)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.659114892,0.27555883,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-9,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(CC)cc(NCC(=O)Nc3cccnc3)c2)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.535140043,0.24565512,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-10,BEN-VAN-ed886787,C=CC(=O)NC(=O)CNc1cc(C)cc(Cc2nc(NCC)ccc2F)c1,,Benjamin Brown,FALSE,TRUE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.725937654,0.28030956,3,,23/03/2020,17/04/2020,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-11,BEN-VAN-ed886787,CCNc1ccc(C#N)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.502778684,0.25638384,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-12,BEN-VAN-ed886787,C=CC(=O)NC(=O)CNc1cc(CC)cc(Cc2nc(NCC)ccc2F)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.781183876,0.353205,4,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-13,BEN-VAN-ed886787,CCNc1ccc(C#N)c(Cc2cc(NCC(=O)Nc3cccnc3)ccc2Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.568063299,0.24928264,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-14,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.392239528,0.25663608,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-15,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccnc3)ccc2Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.459883828,0.25186637,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-16,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3ccc(F)nc3)ccc2Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.587956567,0.26435432,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-17,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.50747449,0.24746792,3,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-18,BEN-VAN-ed886787,CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(Cl)c3)ccc2Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.383883806,0.22953482,2,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-19,BEN-VAN-ed886787,C=CC(=O)NC(=O)CNc1ccc(Cl)c(Cc2nc(NCC)ccc2F)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.71395427,0.33868444,4,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-ed886787-20,BEN-VAN-ed886787,C=CC(=O)NC(=O)COc1ccc(Cl)c(Cc2nc(NCC)ccc2F)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"################### # CHEMICAL PROFILE # Cluster 1 # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. # # Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained # in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) # scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using # either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics # of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. # RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy # units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is # reasonably synthesizable. # ##################. Computed activities / properties in the order according to upload: :Activity Predictions -RosettaLigandInterfaceScore: -16. 152 (REU) -RS_Score_Raw: 6. 48735 (applicability domain score: 0. 89146) -RSCONVOL_Score_Raw: 7. 39091 (applicability domain score: 0. 981741) - -Property Predictions -XLogP: 2. 07121 -XLogS: -4. 82529 -XdG_Hyd: -11. 6934 -MoleculeComplexity: 0. 987633 - -Additional Properties: -Weight: 379. 48 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: - :Activity Predictions -RosettaLigandInterfaceScore: -15. 286 (REU) -RS_Score_Raw: 6. 54986 (applicability domain score: 0. 787665) -RSCONVOL_Score_Raw: 7. 525 (applicability domain score: 0. 982565) - -Property Predictions -XLogP: 2. 15485 -XLogS: -5. 04635 -XdG_Hyd: -11. 1899 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 397. 47 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 543 (REU) -RS_Score_Raw: 6. 60143 (applicability domain score: 0. 778084) -RSCONVOL_Score_Raw: 7. 62543 (applicability domain score: 0. 982361) - -Property Predictions -XLogP: 2. 2056 -XLogS: -5. 45095 -XdG_Hyd: -11. 4353 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 34 (REU) -RS_Score_Raw: 7. 00759 (applicability domain score: 0. 597647) -RSCONVOL_Score_Raw: 6. 64639 (applicability domain score: 0. 986738) - -Property Predictions -XLogP: 1. 75697 -XLogS: -4. 35601 -XdG_Hyd: -11. 4335 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 376. 45 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 647 (REU) -RS_Score_Raw: 6. 93176 (applicability domain score: 0. 798516) -RSCONVOL_Score_Raw: 7. 64258 (applicability domain score: 0. 985643) - -Property Predictions -XLogP: 2. 10727 -XLogS: -5. 2988 -XdG_Hyd: -11. 0631 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 415. 46 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 937 (REU) -RS_Score_Raw: 7. 28463 (applicability domain score: 0. 900659) -RSCONVOL_Score_Raw: 7. 7896 (applicability domain score: 0. 984814) - -Property Predictions -XLogP: 2. 23515 -XLogS: -5. 66891 -XdG_Hyd: -11. 4186 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -15. 954 (REU) -RS_Score_Raw: 6. 93725 (applicability domain score: 0. 514942) -RSCONVOL_Score_Raw: 7. 25256 (applicability domain score: 0. 984816) - -Property Predictions -XLogP: 2. 14437 -XLogS: -5. 33535 -XdG_Hyd: -11. 5828 -MoleculeComplexity: 1. 06264 - -Additional Properties -Weight: 411. 5 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -18. 98 (REU) -RS_Score_Raw: 7. 01249 (applicability domain score: 0. 770426) -RSCONVOL_Score_Raw: 7. 15604 (applicability domain score: 0. 987427) - -Property Predictions -XLogP: 2. 21693 -XLogS: -5. 56776 -XdG_Hyd: -11. 5255 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 425. 53 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -19. 471 (REU) -RS_Score_Raw: 6. 56658 (applicability domain score: 0. 876018) -RSCONVOL_Score_Raw: 7. 07678 (applicability domain score: 0. 986725) - -Property Predictions -XLogP: 2. 15953 -XLogS: -5. 29409 -XdG_Hyd: -11. 4419 -MoleculeComplexity: 1. 13852 - -Additional Properties -Weight: 407. 54 -Number of rotatable bonds: 9 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 941 (REU) -RS_Score_Raw: 5. 88243 (applicability domain score: 0. 780581) -RSCONVOL_Score_Raw: 6. 34642 (applicability domain score: 0. 986829) - -Property Predictions -XLogP: 1. 73388 -XLogS: -4. 34594 -XdG_Hyd: -12. 0463 -MoleculeComplexity: 1. 03754 - -Additional Properties -Weight: 372. 49 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 531 (REU) -RS_Score_Raw: 6. 62222 (applicability domain score: 0. 585752) -RSCONVOL_Score_Raw: 7. 47713 (applicability domain score: 0. 983996) - -Property Predictions -XLogP: 2. 50793 -XLogS: -5. 32525 -XdG_Hyd: -10. 7334 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 421. 92 -Number of rotatable bonds: 9 -TPSA: 99. 93 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 618 (REU) -RS_Score_Raw: 6. 80076 (applicability domain score: 0. 892186) -RSCONVOL_Score_Raw: 6. 39721 (applicability domain score: 0. 98919) - -Property Predictions -XLogP: 1. 83485 -XLogS: -4. 5458 -XdG_Hyd: -11. 1643 -MoleculeComplexity: 1. 11313 - -Additional Properties -Weight: 386. 52 -Number of rotatable bonds: 9 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -16. 239 (REU) -RS_Score_Raw: 6. 26202 (applicability domain score: 0. 62743) -RSCONVOL_Score_Raw: 7. 46305 (applicability domain score: 0. 985467) - -Property Predictions -XLogP: 2. 1817 -XLogS: -5. 28931 -XdG_Hyd: -11. 9387 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 420. 94 -Number of rotatable bonds: 9 -TPSA: 102. 73 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 7 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 67 (REU) -RS_Score_Raw: 6. 17854 (applicability domain score: 0. 704534) -RSCONVOL_Score_Raw: 7. 45185 (applicability domain score: 0. 981197) - -Property Predictions -XLogP: 2. 67388 -XLogS: -5. 49351 -XdG_Hyd: -9. 88161 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 414. 9 -Number of rotatable bonds: 8 -TPSA: 76. 14 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 144 (REU) -RS_Score_Raw: 6. 42592 (applicability domain score: 0. 756836) -RSCONVOL_Score_Raw: 7. 45845 (applicability domain score: 0. 983359) - -Property Predictions -XLogP: 2. 20671 -XLogS: -5. 44193 -XdG_Hyd: -11. 4221 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 413. 92 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 367 (REU) -RS_Score_Raw: 6. 62172 (applicability domain score: 0. 855388) -RSCONVOL_Score_Raw: 7. 56154 (applicability domain score: 0. 987362) - -Property Predictions -XLogP: 2. 23575 -XLogS: -5. 67178 -XdG_Hyd: -11. 4231 -MoleculeComplexity: 0. 987633 - -Additional Properties -Weight: 431. 91 -Number of rotatable bonds: 8 -TPSA: 78. 94 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -13. 035 (REU) -RS_Score_Raw: 5. 86903 (applicability domain score: 0. 148076) -RSCONVOL_Score_Raw: 7. 44022 (applicability domain score: 0. 988751) - -Property Predictions -XLogP: 2. 30494 -XLogS: -7. 03307 -XdG_Hyd: -11. 0492 -MoleculeComplexity: 1. 08784 - -Additional Properties -Weight: 480. 93 -Number of rotatable bonds: 9 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -14. 822 (REU) -RS_Score_Raw: 7. 15778 (applicability domain score: 0. 801316) -RSCONVOL_Score_Raw: 7. 56646 (applicability domain score: 0. 983748) - -Property Predictions -XLogP: 2. 40799 -XLogS: -6. 711 -XdG_Hyd: -10. 9846 -MoleculeComplexity: 1. 01254 - -Additional Properties -Weight: 447. 37 -Number of rotatable bonds: 8 -TPSA: 66. 05 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 5 - :Activity Predictions -RosettaLigandInterfaceScore: -12. 448 (REU) -RS_Score_Raw: 5. 25659 (applicability domain score: 0. 246124) -RSCONVOL_Score_Raw: 6. 29705 (applicability domain score: 0. 986911) - -Property Predictions -XLogP: 1. 92285 -XLogS: -4. 68398 -XdG_Hyd: -11. 3429 -MoleculeComplexity: 0. 962834 - -Additional Properties -Weight: 392. 9 -Number of rotatable bonds: 8 -TPSA: 83. 12 -Number of hydrogen bond donors: 3 -Number of hydrogen bond acceptors: 6 - :Activity Predictions -RosettaLigandInterfaceScore: -11. 284 (REU) -RS_Score_Raw: 5. 72722 (applicability domain score: 0. 300933) -RSCONVOL_Score_Raw: 6. 34584 (applicability domain score: 0. 98544) - -Property Predictions -XLogP: 2. 68415 -XLogS: -4. 71846 -XdG_Hyd: -9. 52979 -MoleculeComplexity: 0. 938138 - -Additional Properties -Weight: 393. 88 -Number of rotatable bonds: 8 -TPSA: 80. 32 -Number of hydrogen bond donors: 2 -Number of hydrogen bond acceptors: 6 -",,,"x0305,x0434",,,,,,,FALSE,FALSE,2.62517827,0.3243534,4,,23/03/2020,,,-1,2,FALSE,125,22,12361,1647,,DOCKING,36.76755927,19.31707125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-1fa17de7-1,JOH-MSK-1fa17de7,N#Cc1ccc2[nH]c(S(N)(=O)=O)cc2c1,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,x0104 + x0946 + x0305.,,,"x0104,x0305,x0946",,,,,,,FALSE,FALSE,2.542339873,0.19699998,2,,23/03/2020,,,-1,2,FALSE,74,1,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-2d8052dc-1,JOH-MSK-2d8052dc,CC(=O)NCCc1c[nH]c2c(C3CN(C(C)=O)Cc4ccccc43)cc(C#N)cc12,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,x0104 + x0305 + x1392.,,,"x0104,x0305,x1392",,,,,,,FALSE,FALSE,3.260623077,0.59983575,,,23/03/2020,,,-1,2,FALSE,74,1,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABH-HOE-1cbf6cd9-1,ABH-HOE-1cbf6cd9,N=C(N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO,,Abhishek Jalan,FALSE,FALSE,FALSE,FALSE,FALSE,"The cleft near the binding site is visually similar to some of the collagen receptors I had worked with. Initially, I had docked a collagen triple helical backbone into the active site and then manually added the residues that could be accommodated. The rational for using a collagen triple helix was that is highly protease resistant, is easily absorbed in the gut and has low renal clearance. A major disadvantage is that it will probably not permeate the cell membrane as well as small molecules. In any case, I realised that all interactions were coming from a contiguous stretch of six amino acids GFRGFS on a single chain of the triple helix. Thus, I sopped working with then triple helix and instead docked the hexamer GFRGFS onto the domains harbouring the binding site in cluspro. Cluspro identified a single high energy cluster containing close to 1000 poses (uploaded). All the remaining 9 clusters also put the peptide within binding site albeit in slightly altered conformations. Variations on the sequence that give similar energies and cluster sizes in Cluspro are includes. Please note that we have converted this peptide into a peptidomimetic structure and are now working on docking it to the target. We will upload the results if the docking results look promising",,,x0072,,,,,,,FALSE,FALSE,3.925912112,0.44486737,3,,23/03/2020,,,-1,2,FALSE,7,4,1290,213,213,DOCKING,11.32235344,11.24209966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABH-HOE-1cbf6cd9-2,ABH-HOE-1cbf6cd9,N=C(N)NCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO,,Abhishek Jalan,FALSE,FALSE,FALSE,FALSE,FALSE,"The cleft near the binding site is visually similar to some of the collagen receptors I had worked with. Initially, I had docked a collagen triple helical backbone into the active site and then manually added the residues that could be accommodated. The rational for using a collagen triple helix was that is highly protease resistant, is easily absorbed in the gut and has low renal clearance. A major disadvantage is that it will probably not permeate the cell membrane as well as small molecules. In any case, I realised that all interactions were coming from a contiguous stretch of six amino acids GFRGFS on a single chain of the triple helix. Thus, I sopped working with then triple helix and instead docked the hexamer GFRGFS onto the domains harbouring the binding site in cluspro. Cluspro identified a single high energy cluster containing close to 1000 poses (uploaded). All the remaining 9 clusters also put the peptide within binding site albeit in slightly altered conformations. Variations on the sequence that give similar energies and cluster sizes in Cluspro are includes. Please note that we have converted this peptide into a peptidomimetic structure and are now working on docking it to the target. We will upload the results if the docking results look promising",,,x0072,,,,,,,FALSE,FALSE,4.017114967,0.44009006,3,,23/03/2020,,,-1,2,FALSE,7,4,1290,213,213,DOCKING,11.32235344,11.24209966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABH-HOE-1cbf6cd9-3,ABH-HOE-1cbf6cd9,NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO,,Abhishek Jalan,FALSE,FALSE,FALSE,FALSE,FALSE,"The cleft near the binding site is visually similar to some of the collagen receptors I had worked with. Initially, I had docked a collagen triple helical backbone into the active site and then manually added the residues that could be accommodated. The rational for using a collagen triple helix was that is highly protease resistant, is easily absorbed in the gut and has low renal clearance. A major disadvantage is that it will probably not permeate the cell membrane as well as small molecules. In any case, I realised that all interactions were coming from a contiguous stretch of six amino acids GFRGFS on a single chain of the triple helix. Thus, I sopped working with then triple helix and instead docked the hexamer GFRGFS onto the domains harbouring the binding site in cluspro. Cluspro identified a single high energy cluster containing close to 1000 poses (uploaded). All the remaining 9 clusters also put the peptide within binding site albeit in slightly altered conformations. Variations on the sequence that give similar energies and cluster sizes in Cluspro are includes. Please note that we have converted this peptide into a peptidomimetic structure and are now working on docking it to the target. We will upload the results if the docking results look promising",,,x0072,,,,,,,FALSE,FALSE,3.768957318,0.5124258,4,,23/03/2020,,,-1,2,FALSE,7,4,1290,213,213,DOCKING,11.32235344,11.24209966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABH-HOE-1cbf6cd9-4,ABH-HOE-1cbf6cd9,CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO,,Abhishek Jalan,FALSE,FALSE,FALSE,FALSE,FALSE,"The cleft near the binding site is visually similar to some of the collagen receptors I had worked with. Initially, I had docked a collagen triple helical backbone into the active site and then manually added the residues that could be accommodated. The rational for using a collagen triple helix was that is highly protease resistant, is easily absorbed in the gut and has low renal clearance. A major disadvantage is that it will probably not permeate the cell membrane as well as small molecules. In any case, I realised that all interactions were coming from a contiguous stretch of six amino acids GFRGFS on a single chain of the triple helix. Thus, I sopped working with then triple helix and instead docked the hexamer GFRGFS onto the domains harbouring the binding site in cluspro. Cluspro identified a single high energy cluster containing close to 1000 poses (uploaded). All the remaining 9 clusters also put the peptide within binding site albeit in slightly altered conformations. Variations on the sequence that give similar energies and cluster sizes in Cluspro are includes. Please note that we have converted this peptide into a peptidomimetic structure and are now working on docking it to the target. We will upload the results if the docking results look promising",,,x0072,,,,,,,FALSE,FALSE,4.271322673,0.4498223,3,,23/03/2020,,,-1,2,FALSE,7,4,1290,213,213,DOCKING,11.32235344,11.24209966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-1,JAN-GHE-fd8d85a5,CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.387389644,0.13660769,1,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-2,JAN-GHE-fd8d85a5,CC#Cc1cnc(Nc2ccccc2)c(CN2CCN(C(C)=O)CC2)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.420136566,0.20975539,2,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-3,JAN-GHE-fd8d85a5,CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.296802942,0.13594636,1,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-4,JAN-GHE-fd8d85a5,CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,3.290582582,0.13733676,1,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-5,JAN-GHE-fd8d85a5,CCNc1ncc(C#N)cc1CN1C[C@H]2CN(C(C)=O)C[C@H]2C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,3.462464587,0.29991382,2,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-6,JAN-GHE-fd8d85a5,CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.4150777,0.13582096,1,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-7,JAN-GHE-fd8d85a5,CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.13185854,0.12883073,1,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-8,JAN-GHE-fd8d85a5,CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.216677948,0.08942325,1,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-9,JAN-GHE-fd8d85a5,CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.427950156,0.19154707,2,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-10,JAN-GHE-fd8d85a5,CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.029644916,0.0897696,1,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-11,JAN-GHE-fd8d85a5,CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.554075411,0.16908477,2,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-fd8d85a5-12,JAN-GHE-fd8d85a5,CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,X0692_0 and x0305 merge perfectly. Acetylpiperazine and nitrile moieties seem to be important for binding of several fragments,,,"x0305,x0692,x1249",,,,,,,FALSE,FALSE,2.360547352,0.32246965,4,,23/03/2020,,,-1,2,FALSE,140,12,128,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-30c7cb75-1,GIA-UNK-30c7cb75,O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,N-pyridyl-isonipecotamides and nipecotamides as main template that could reproduce lenght and orientation of the selected fragment of reference. No structural alert of toxicity Two step synthesis without need of protective groups,,,x0540,,,,,,,TRUE,TRUE,1.943042001,0,0,,23/03/2020,31/03/2020,27/04/2020,2,2,FALSE,97,6,230,31,31,MANUAL_POSSIBLY,19.24958333,11.86729167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-30c7cb75-2,GIA-UNK-30c7cb75,O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,N-pyridyl-isonipecotamides and nipecotamides as main template that could reproduce lenght and orientation of the selected fragment of reference. No structural alert of toxicity Two step synthesis without need of protective groups,,,x0540,,,,,,,TRUE,TRUE,2.0327862,0,0,,23/03/2020,31/03/2020,27/04/2020,2,2,FALSE,97,6,230,31,31,MANUAL_POSSIBLY,19.24958333,11.86729167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-30c7cb75-3,GIA-UNK-30c7cb75,O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,FALSE,FALSE,N-pyridyl-isonipecotamides and nipecotamides as main template that could reproduce lenght and orientation of the selected fragment of reference. No structural alert of toxicity Two step synthesis without need of protective groups,,,x0540,,,,,,,TRUE,TRUE,2.365545335,0,0,,23/03/2020,31/03/2020,27/04/2020,2,2,FALSE,97,6,230,31,31,MANUAL_POSSIBLY,19.24958333,11.86729167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-30c7cb75-4,GIA-UNK-30c7cb75,O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,N-pyridyl-isonipecotamides and nipecotamides as main template that could reproduce lenght and orientation of the selected fragment of reference. No structural alert of toxicity Two step synthesis without need of protective groups,,,x0540,,,,,,,FALSE,FALSE,2.452462413,0.122245245,0,,23/03/2020,31/03/2020,,-1,2,FALSE,97,6,230,31,31,MANUAL_POSSIBLY,19.24958333,11.86729167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-30c7cb75-5,GIA-UNK-30c7cb75,O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,N-pyridyl-isonipecotamides and nipecotamides as main template that could reproduce lenght and orientation of the selected fragment of reference. No structural alert of toxicity Two step synthesis without need of protective groups,,,x0540,,,,,,,FALSE,FALSE,2.542206611,0.12224241,0,,23/03/2020,31/03/2020,,-1,2,FALSE,97,6,230,31,31,MANUAL_POSSIBLY,19.24958333,11.86729167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-30c7cb75-6,GIA-UNK-30c7cb75,O=C(C1CCCN(c2ccncc2)C1)N1CCS(=O)(=O)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,N-pyridyl-isonipecotamides and nipecotamides as main template that could reproduce lenght and orientation of the selected fragment of reference. No structural alert of toxicity Two step synthesis without need of protective groups,,,x0540,,,,,,,FALSE,FALSE,2.869085769,0.14715672,0,,23/03/2020,,,-1,2,FALSE,97,6,230,31,31,MANUAL_POSSIBLY,19.24958333,11.86729167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-c331be7a-1,NIR-THE-c331be7a,Nc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"These are all based on merges of: - x1420 as a base covalent fragment with: - x0305, x0195, x0874 and x0104.",9.23,5.034798299,"x0104,x0195,x0305,x0874,x1420",,,,,,,FALSE,FALSE,2.783090538,0.32970545,3,24/03/2020,24/03/2020,17/04/2020,24/06/2020,3,2,FALSE,491,9,114,21,21,MANUAL,-1.17,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-c331be7a-2,NIR-THE-c331be7a,N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1,CC(=O)N1CC(C=2C=CC=C(C#N)C2)C=3C=CC=CC3C1,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"These are all based on merges of: - x1420 as a base covalent fragment with: - x0305, x0195, x0874 and x0104.",1.17,5.931814138,"x0104,x0195,x0305,x0874,x1420",x10678,x10678,x10678,Chloroacetamide,,,FALSE,FALSE,2.826591263,0,0,24/03/2020,24/03/2020,17/04/2020,24/06/2020,3,2,FALSE,491,9,114,21,21,MANUAL,-1.17,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-c331be7a-3,NIR-THE-c331be7a,CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)c(F)ccc12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"These are all based on merges of: - x1420 as a base covalent fragment with: - x0305, x0195, x0874 and x0104.",,,"x0104,x0195,x0305,x0874,x1420",,,,,,,FALSE,FALSE,3.225370769,0.6923377,,,24/03/2020,17/04/2020,,-1,2,FALSE,491,9,114,21,21,MANUAL,-1.17,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-c331be7a-4,NIR-THE-c331be7a,NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"These are all based on merges of: - x1420 as a base covalent fragment with: - x0305, x0195, x0874 and x0104. Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets",,,"x0107,x0104,x0072,x0874,x0195,x0305,x0678,x0830,x1420,x1093",,,,,,,FALSE,FALSE,2.901905784,0.35019127,4,,24/03/2020,,,-1,2,FALSE,491,9,671,267,267,MANUAL_POSSIBLY,93.07298039,30.77414706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-c331be7a-5,NIR-THE-c331be7a,NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"These are all based on merges of: - x1420 as a base covalent fragment with: - x0305, x0195, x0874 and x0104. Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847. Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets",,,"x0107,x0104,x1093,x1382,x0072,x0874,x0195,x0692,x1392,x0305,x0678,x0830,x1420,x1386",,,,,,,FALSE,FALSE,2.910410518,0.46453822,4,,24/03/2020,,,-1,2,FALSE,491,9,1531,623,,MANUAL_POSSIBLY,221.1540541,47.66946351,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-c331be7a-6,NIR-THE-c331be7a,Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1,CC=1C=CC=C(C1)C2CN(CC=3C=CC=CC23)C(=O)C,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"These are all based on merges of: - x1420 as a base covalent fragment with: - x0305, x0195, x0874 and x0104.",2,5.698970004,"x0104,x0195,x0305,x0874,x1420",x10513,x10513,x10513,Chloroacetamide,,,FALSE,FALSE,2.666632845,0,0,24/03/2020,24/03/2020,17/04/2020,16/06/2020,3,2,FALSE,491,9,114,21,21,MANUAL,-1.17,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-1,NIR-THE-0d6461ce,Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,TRUE,TRUE,1.999170177,0.08189658,1,,24/03/2020,31/03/2020,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-2,NIR-THE-0d6461ce,CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.66854418,0.19538179,2,,24/03/2020,17/04/2020,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-3,NIR-THE-0d6461ce,CC(=O)NCCc1c[nH]c2c(NC3CCN(C(=O)CCl)CC3)cc(F)cc12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.623004909,0.16877742,2,,24/03/2020,17/04/2020,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-4,NIR-THE-0d6461ce,NS(=O)(=O)c1ccc2ccc(CC3CCN(C(=O)CCl)CC3)cc2c1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.283573874,0.19557245,3,,24/03/2020,17/04/2020,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-5,NIR-THE-0d6461ce,NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.28537783,0.16984339,2,,24/03/2020,17/04/2020,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-6,NIR-THE-0d6461ce,CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.655176707,0.18219495,2,,24/03/2020,17/04/2020,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-7,NIR-THE-0d6461ce,CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.668254623,0.12927447,1,,24/03/2020,,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-8,NIR-THE-0d6461ce,Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",3.57,5.447331784,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.223145605,0.16179886,1,24/03/2020,24/03/2020,17/04/2020,26/05/2020,2,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-9,NIR-THE-0d6461ce,Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.226886679,0.08289366,1,,24/03/2020,,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-10,NIR-THE-0d6461ce,Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.776933256,0.16029459,2,,24/03/2020,,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-11,NIR-THE-0d6461ce,Cc1cccc(N(c2ccc(Cl)s2)C2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.728327148,0.16037855,2,,24/03/2020,,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-0d6461ce-12,NIR-THE-0d6461ce,Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"x0692, x0770 and x0830 are all chloroacetamides off of piperazines that adopt very similar conformations. Since piperazine chloroacetamides are more reactive from piperidine chloroacetamides, I switched all designs to piperidines with either a CH2 or NH linker (more synthesizable?) These poses were merged with: x0104, x0195, x0161, x0305, x1334.",,,"x0104,x0161,x0195,x0305,x0692,x0770,x0830,x1334",,,,,,,FALSE,FALSE,2.882113121,0.1605165,2,,24/03/2020,,,-1,2,FALSE,491,12,351,49,49,MANUAL,9.670171569,13.40562745,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-99f25457-1,NIR-THE-99f25457,NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"These are all based on covalent fragments able to ""reach"" x0874. Namely: x0820, x0759, x0748, x1478.",,,"x0748,x0759,x0820,x0874,x1478",,,,,,,FALSE,FALSE,3.871703162,0.9438286,,,24/03/2020,,,-1,2,FALSE,491,4,103,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-99f25457-2,NIR-THE-99f25457,NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"These are all based on covalent fragments able to ""reach"" x0874. Namely: x0820, x0759, x0748, x1478.",,,"x0748,x0759,x0820,x0874,x1478",,,,,,,FALSE,FALSE,4.408063587,0.84548414,,,24/03/2020,,,-1,2,FALSE,491,4,103,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-99f25457-3,NIR-THE-99f25457,NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"These are all based on covalent fragments able to ""reach"" x0874. Namely: x0820, x0759, x0748, x1478.",,,"x0748,x0759,x0820,x0874,x1478",,,,,,,FALSE,FALSE,3.070319126,0.33030468,2,,24/03/2020,17/04/2020,,-1,2,FALSE,491,4,103,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-99f25457-4,NIR-THE-99f25457,NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"These are all based on covalent fragments able to ""reach"" x0874. Namely: x0820, x0759, x0748, x1478.",,,"x0748,x0759,x0820,x0874,x1478",,,,,,,FALSE,FALSE,3.8973154,0.5933806,4,,24/03/2020,,,-1,2,FALSE,491,4,103,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-ed286faa-1,NIR-THE-ed286faa,CC(=O)N(CCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)CCl)c1cnccc1C,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,Two merges of x0786 with x0107 or x0305 (via an extra ring system).,,,"x0107,x0305,x0786",,,,,,,FALSE,FALSE,2.804335589,0.29102716,3,,24/03/2020,17/04/2020,,-1,2,FALSE,491,2,69,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-ed286faa-2,NIR-THE-ed286faa,CCNc1ncc(C#N)c2ccc(N(C(=O)CCl)c3cccc(C(=O)N4CCSCC4)c3)cc12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,Two merges of x0786 with x0107 or x0305 (via an extra ring system).,,,"x0107,x0305,x0786",,,,,,,FALSE,FALSE,2.936025026,0.24615516,2,,24/03/2020,17/04/2020,,-1,2,FALSE,491,2,69,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-NAN-bafe64f0-1,STE-NAN-bafe64f0,CN1c2cc(S(N)(=O)=O)ccc2CC[C@@H]1c1ccn(C[C@@H]2CCOC2)n1,,Steve Mccloskey,FALSE,FALSE,FALSE,FALSE,FALSE,"Used Mpro-x0195, x0072, x0786 fragments and virtual reality to modify them and stitch together a molecule.",,,"x0072,x0195,x0786",,,,,,,FALSE,FALSE,3.667150811,0.40527833,3,,24/03/2020,,,-1,2,FALSE,3,3,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-NAN-bafe64f0-2,STE-NAN-bafe64f0,CN1c2cc(S(=O)(=O)C3=CCC=C3)ccc2CC[C@@H]1c1ncn(C[C@@H]2CCOC2)c1Cc1cnco1,,Steve Mccloskey,FALSE,FALSE,FALSE,FALSE,FALSE,"Used Mpro-x0195, x0072, x0786 fragments and virtual reality to modify them and stitch together a molecule.",,,"x0072,x0195,x0786",,,,,,,FALSE,FALSE,4.477429616,0.910927,,,24/03/2020,,,-1,2,FALSE,3,3,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-NAN-bafe64f0-3,STE-NAN-bafe64f0,CS(=O)(=O)N(C[C@H]1CCN2c3cc(S(N)(=O)=O)ccc3CC[C@@H]2C1)C1=CCC([C@H](O)N2CCSCC2)=C1NC(=O)CCl,,Steve Mccloskey,FALSE,FALSE,FALSE,FALSE,FALSE,"Used Mpro-x0195, x0072, x0786 fragments and virtual reality to modify them and stitch together a molecule.",,,"x0072,x0195,x0786",,,,,,,FALSE,FALSE,4.672032546,1,,,24/03/2020,,,-1,2,FALSE,3,3,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-1,MUS-SCH-c2f96c06,O=C(O)c1n[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,2.921803782,0.2903588,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-2,MUS-SCH-c2f96c06,O=C(O)c1c[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,2.913264021,0.2886409,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-3,MUS-SCH-c2f96c06,OCc1ccncc1-c1cc(CCc2cn[nH]c2Cl)ccn1,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,2.873873357,0.22199285,2,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-LIF-2e3dfaa5-1,KRI-LIF-2e3dfaa5,OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein. By eye - combining x0107 with 6Y2F. quick test of submission process",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,2.672788285,0.16353549,2,,24/03/2020,,,-1,2,FALSE,14,2,1541,626,,MANUAL_POSSIBLY,229.5146254,48.95510195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-5,MUS-SCH-c2f96c06,OCc1ccncc1-c1nc[nH]c1Cc1cc(Cl)ccn1,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,2.970532397,0.2659908,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-6,MUS-SCH-c2f96c06,OCc1ccncc1-c1nc[nH]c1C[C@H](O)CCl,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.637496777,0.3183118,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-7,MUS-SCH-c2f96c06,Cc1nc(CCl)c(Cc2[nH]cnc2-c2cnccc2CO)[nH]1,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.390718962,0.3321249,4,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-8,MUS-SCH-c2f96c06,OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.379951817,0.32511035,4,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-9,MUS-SCH-c2f96c06,Nc1c(Cl)ccnc1Cc1[nH]cnc1-c1cnccc1CO,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.194121159,0.29964334,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-10,MUS-SCH-c2f96c06,OCc1ccncc1-c1nc[nH]c1Cc1ncccc1Cl,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,2.923730127,0.26156908,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-11,MUS-SCH-c2f96c06,OCc1ccncc1-c1nc[nH]c1CCc1nc[nH]c1Cl,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.322417643,0.2533217,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-12,MUS-SCH-c2f96c06,C[C@@H](O)Cc1[nH]cnc1-c1cnccc1CO,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.48640523,0.32183826,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-13,MUS-SCH-c2f96c06,OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.118865427,0.26303503,3,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MUS-SCH-c2f96c06-14,MUS-SCH-c2f96c06,OCc1ccncc1-c1nc[nH]c1CCl,,Mussa Quareshy,FALSE,FALSE,FALSE,FALSE,FALSE,"Looking at target site 2: x0107, x0540 and x0995 all shared a common pyridine ring co-crystallized in the same region. Using this and building from x0107, I built out from the amide group to occupy the pocket like space extending from this position. I used Cresset software's Flare tool, employing in silico docking, iteratively improving the binding score whilst also the ligand complementarity to the binding region. The methyl-OH group displaces a water molecule as well as the pyrrole/pyrazole groups. I am sorry I can't comment on the synthetic ease or routes I have attached a pdb file with the best scoring poses of each submitted compound. They can be visualised against the target protein",,,"x0107,x0540,x0995",,,,,,,FALSE,FALSE,3.082191437,0.17692426,2,,24/03/2020,,,-1,2,FALSE,14,13,698,118,118,DOCKING,10.8808046,10.85698506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-a79af1bc-1,GIA-UNK-a79af1bc,Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,TRUE,FALSE,"Replacement with pyrimidine, in order do have possibility of polar contacts with heterocyclic nitrogen lone pair",27.6,4.559090918,x1351,,,,,,,FALSE,FALSE,2.29877173,0,0,24/03/2020,24/03/2020,17/04/2020,26/05/2020,2,2,FALSE,97,1,114,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-UNI-05c7e912-1,GER-UNI-05c7e912,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,,Gerard Pujadas,FALSE,TRUE,TRUE,FALSE,FALSE,"The main goal of our project was the repositioning of accepted drugs as M-pro inhibitors. With this aim, we took from e-Drug3D (https://chemoinfo. ipmc. cnrs. fr/MOLDB/index. php) all the 1930 molecular structures approved between 1939 and 2019 by the FDA with a molecular weight ≤ 2000 Da and docked them at the binding site of 6LU7 structure by using three different docking programs (i. e. , GlideSP, FRED and VINA). For each ligand and docking program, we have kept the top 10 docked poses (i. e. , 10 for GlideSP, 10 for FRED and 10 for VINA). When considering 10 poses per ligand/program we assume that one of them will be the bioactive one (although the score function not always have ranked it as the first one). Finally the bioactive pose is assumed to be identified if it has been found simultaneously by the three programs (this means that the rmsd for each pairwise pose comparison is below 1. 5 angstroms). Our idea here is that, in general, protein-ligand docking programs are really good when trying to look for the possible poses of a ligand in a binding site but usually fail to rank correctly such poses. Then, if three different protein-ligand programs find the same pose, this have a high probability to be the bioactive one. Then, we applied a second filter in order to keep only those poses that are not only identified by the three programs but also show high affinity for M-pro. In order to find which threshold can be used to discriminate high from low affinity poses, we docked the 1577 compounds from the OTAVA Machine Learning SARS Targeted Library (https://otavachemicals. com/targets/sars-cov-2-targeted-libraries?utm_medium=email&utm_source=UniSender&utm_campaign=229613803) into the binding site of 6LU7 with GlideSP, FRED and VINA (with the identical set up conditions than were previously used for the 1930 FDA approved compounds). For this docking, we kept only the top-ranked pose obtained for each ligand by each programs. Then, we make three different histograms for the docking results of the OTAVA library (one per program) and arbitrarily selected as a threshold for distinguish from low to high M-pro affinity the lowest score value of the interval that contains the top 30% poses with the highest affinity. The resulting threshold was -6. 3 for GlideSP, -7. 0 for FRED and -7. 5 for VINA. Then, all the poses that had succeed the first filter but had scores more positive than these threshold values were removed. Then, only 5 FDA approved compounds simultaneously accomplished that: (1) the same pose is found independently by GlideSP, FRED and VINA; and (2) this pose has score values equal or more negative than the three mentioned thresholds. This submission corresponds to one of these five compounds: CELECOXIB. This submission corresponds to the commercial drug Celecoxib (https://en. wikipedia. org/wiki/Celecoxib). Although this molecule has not been built from your fragments, I have had to select one of the (i. e. x0072) because filling the ""Fragment ids"" field is mandatory for submission",,,x0072,,,,,,,TRUE,TRUE,2.144357117,0,0,,24/03/2020,31/03/2020,09/04/2020,2,2,FALSE,7,1,3041,508,,DOCKING,13.6082716,10.92131728,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-UNI-cad0fe83-1,GER-UNI-cad0fe83,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,,Gerard Pujadas,FALSE,FALSE,FALSE,FALSE,FALSE,"The main goal of our project was the repositioning of accepted drugs as M-pro inhibitors. With this aim, we took from e-Drug3D (https://chemoinfo. ipmc. cnrs. fr/MOLDB/index. php) all the 1930 molecular structures approved between 1939 and 2019 by the FDA with a molecular weight ≤ 2000 Da and docked them at the binding site of 6LU7 structure by using three different docking programs (i. e. , GlideSP, FRED and VINA). For each ligand and docking program, we have kept the top 10 docked poses (i. e. , 10 for GlideSP, 10 for FRED and 10 for VINA). When considering 10 poses per ligand/program we assume that one of them will be the bioactive one (although the score function not always have ranked it as the first one). Finally the bioactive pose is assumed to be identified if it has been found simultaneously by the three programs (this means that the rmsd for each pairwise pose comparison is below 1. 5 angstroms). Our idea here is that, in general, protein-ligand docking programs are really good when trying to look for the possible poses of a ligand in a binding site but usually fail to rank correctly such poses. Then, if three different protein-ligand programs find the same pose, this have a high probability to be the bioactive one. Then, we applied a second filter in order to keep only those poses that are not only identified by the three programs but also show high affinity for M-pro. In order to find which threshold can be used to discriminate high from low affinity poses, we docked the 1577 compounds from the OTAVA Machine Learning SARS Targeted Library (https://otavachemicals. com/targets/sars-cov-2-targeted-libraries?utm_medium=email&utm_source=UniSender&utm_campaign=229613803) into the binding site of 6LU7 with GlideSP, FRED and VINA (with the identical set up conditions than were previously used for the 1930 FDA approved compounds). For this docking, we kept only the top-ranked pose obtained for each ligand by each programs. Then, we make three different histograms for the docking results of the OTAVA library (one per program) and arbitrarily selected as a threshold for distinguish from low to high M-pro affinity the lowest score value of the interval that contains the top 30% poses with the highest affinity. The resulting threshold was -6. 3 for GlideSP, -7. 0 for FRED and -7. 5 for VINA. Then, all the poses that had succeed the first filter but had scores more positive than these threshold values were removed. Then, only 5 FDA approved compounds simultaneously accomplished that: (1) the same pose is found independently by GlideSP, FRED and VINA; and (2) this pose has score values equal or more negative than the three mentioned thresholds. This submission corresponds to one of these five compounds: ALPRAZOLAM. This submission corresponds to the commercial drug ALPRAZOLAM (https://en. wikipedia. org/wiki/Alprazolam). Although this molecule has not been built from your fragments, I have had to select one of the (i. e. x0072) because filling the ""Fragment ids"" field is mandatory for submission",,,x0072,,,,,,,TRUE,TRUE,2.341486578,0,0,,24/03/2020,,,-1,2,FALSE,7,1,3044,508,,DOCKING,13.6082716,10.92131728,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAK-UNK-0d6072ac-4,MAK-UNK-0d6072ac,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,,Gerard Pujadas,FALSE,TRUE,TRUE,FALSE,TRUE,"The main goal of our project was the repositioning of accepted drugs as M-pro inhibitors. With this aim, we took from e-Drug3D (https://chemoinfo. ipmc. cnrs. fr/MOLDB/index. php) all the 1930 molecular structures approved between 1939 and 2019 by the FDA with a molecular weight ≤ 2000 Da and docked them at the binding site of 6LU7 structure by using three different docking programs (i. e. , GlideSP, FRED and VINA). For each ligand and docking program, we have kept the top 10 docked poses (i. e. , 10 for GlideSP, 10 for FRED and 10 for VINA). When considering 10 poses per ligand/program we assume that one of them will be the bioactive one (although the score function not always have ranked it as the first one). Finally the bioactive pose is assumed to be identified if it has been found simultaneously by the three programs (this means that the rmsd for each pairwise pose comparison is below 1. 5 angstroms). Our idea here is that, in general, protein-ligand docking programs are really good when trying to look for the possible poses of a ligand in a binding site but usually fail to rank correctly such poses. Then, if three different protein-ligand programs find the same pose, this have a high probability to be the bioactive one. Then, we applied a second filter in order to keep only those poses that are not only identified by the three programs but also show high affinity for M-pro. In order to find which threshold can be used to discriminate high from low affinity poses, we docked the 1577 compounds from the OTAVA Machine Learning SARS Targeted Library (https://otavachemicals. com/targets/sars-cov-2-targeted-libraries?utm_medium=email&utm_source=UniSender&utm_campaign=229613803) into the binding site of 6LU7 with GlideSP, FRED and VINA (with the identical set up conditions than were previously used for the 1930 FDA approved compounds). For this docking, we kept only the top-ranked pose obtained for each ligand by each programs. Then, we make three different histograms for the docking results of the OTAVA library (one per program) and arbitrarily selected as a threshold for distinguish from low to high M-pro affinity the lowest score value of the interval that contains the top 30% poses with the highest affinity. The resulting threshold was -6. 3 for GlideSP, -7. 0 for FRED and -7. 5 for VINA. Then, all the poses that had succeed the first filter but had scores more positive than these threshold values were removed. Then, only 5 FDA approved compounds simultaneously accomplished that: (1) the same pose is found independently by GlideSP, FRED and VINA; and (2) this pose has score values equal or more negative than the three mentioned thresholds. This submission corresponds to one of these five compounds: CARPROFEN. This submission corresponds to the commercial drug Carprofen (https://en. wikipedia. org/wiki/Carprofen). Although this molecule has not been built from your fragments, I have had to select one of the (i. e. x0072) because filling the ""Fragment ids"" field is mandatory for submission. by eye, inspired by GER-UNI-ec7-1. Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423. Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0749,x2659,x2659,x2659,Moonshot - allosteric,,,TRUE,TRUE,2.536961884,0,0,,24/03/2020,31/03/2020,09/04/2020,2,2,FALSE,7,39,7183,2908,,MANUAL_POSSIBLY,1034.746546,153.9895642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-UNI-cfb91824-1,GER-UNI-cfb91824,N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O,,Gerard Pujadas,FALSE,FALSE,FALSE,FALSE,FALSE,"The main goal of our project was the repositioning of accepted drugs as M-pro inhibitors. With this aim, we took from e-Drug3D (https://chemoinfo. ipmc. cnrs. fr/MOLDB/index. php) all the 1930 molecular structures approved between 1939 and 2019 by the FDA with a molecular weight ≤ 2000 Da and docked them at the binding site of 6LU7 structure by using three different docking programs (i. e. , GlideSP, FRED and VINA). For each ligand and docking program, we have kept the top 10 docked poses (i. e. , 10 for GlideSP, 10 for FRED and 10 for VINA). When considering 10 poses per ligand/program we assume that one of them will be the bioactive one (although the score function not always have ranked it as the first one). Finally the bioactive pose is assumed to be identified if it has been found simultaneously by the three programs (this means that the rmsd for each pairwise pose comparison is below 1. 5 angstroms). Our idea here is that, in general, protein-ligand docking programs are really good when trying to look for the possible poses of a ligand in a binding site but usually fail to rank correctly such poses. Then, if three different protein-ligand programs find the same pose, this have a high probability to be the bioactive one. Then, we applied a second filter in order to keep only those poses that are not only identified by the three programs but also show high affinity for M-pro. In order to find which threshold can be used to discriminate high from low affinity poses, we docked the 1577 compounds from the OTAVA Machine Learning SARS Targeted Library (https://otavachemicals. com/targets/sars-cov-2-targeted-libraries?utm_medium=email&utm_source=UniSender&utm_campaign=229613803) into the binding site of 6LU7 with GlideSP, FRED and VINA (with the identical set up conditions than were previously used for the 1930 FDA approved compounds). For this docking, we kept only the top-ranked pose obtained for each ligand by each programs. Then, we make three different histograms for the docking results of the OTAVA library (one per program) and arbitrarily selected as a threshold for distinguish from low to high M-pro affinity the lowest score value of the interval that contains the top 30% poses with the highest affinity. The resulting threshold was -6. 3 for GlideSP, -7. 0 for FRED and -7. 5 for VINA. Then, all the poses that had succeed the first filter but had scores more positive than these threshold values were removed. Then, only 5 FDA approved compounds simultaneously accomplished that: (1) the same pose is found independently by GlideSP, FRED and VINA; and (2) this pose has score values equal or more negative than the three mentioned thresholds. This submission corresponds to one of these five compounds: PERAMPANEL. This submission corresponds to the commercial drug Perampanel (https://en. wikipedia. org/wiki/Perampanel). Although this molecule has not been built from your fragments, I have had to select one of the (i. e. x0072) because filling the ""Fragment ids"" field is mandatory for submission",,,x0072,,,,,,,TRUE,TRUE,2.229576595,0,0,,24/03/2020,,,-1,2,FALSE,7,1,3043,508,,DOCKING,13.6082716,10.92131728,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-UNI-c2851835-1,GER-UNI-c2851835,N[C@H]1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12,,Gerard Pujadas,FALSE,FALSE,FALSE,FALSE,FALSE,"The main goal of our project was the repositioning of accepted drugs as M-pro inhibitors. With this aim, we took from e-Drug3D (https://chemoinfo. ipmc. cnrs. fr/MOLDB/index. php) all the 1930 molecular structures approved between 1939 and 2019 by the FDA with a molecular weight ≤ 2000 Da and docked them at the binding site of 6LU7 structure by using three different docking programs (i. e. , GlideSP, FRED and VINA). For each ligand and docking program, we have kept the top 10 docked poses (i. e. , 10 for GlideSP, 10 for FRED and 10 for VINA). When considering 10 poses per ligand/program we assume that one of them will be the bioactive one (although the score function not always have ranked it as the first one). Finally the bioactive pose is assumed to be identified if it has been found simultaneously by the three programs (this means that the rmsd for each pairwise pose comparison is below 1. 5 angstroms). Our idea here is that, in general, protein-ligand docking programs are really good when trying to look for the possible poses of a ligand in a binding site but usually fail to rank correctly such poses. Then, if three different protein-ligand programs find the same pose, this have a high probability to be the bioactive one. Then, we applied a second filter in order to keep only those poses that are not only identified by the three programs but also show high affinity for M-pro. In order to find which threshold can be used to discriminate high from low affinity poses, we docked the 1577 compounds from the OTAVA Machine Learning SARS Targeted Library (https://otavachemicals. com/targets/sars-cov-2-targeted-libraries?utm_medium=email&utm_source=UniSender&utm_campaign=229613803) into the binding site of 6LU7 with GlideSP, FRED and VINA (with the identical set up conditions than were previously used for the 1930 FDA approved compounds). For this docking, we kept only the top-ranked pose obtained for each ligand by each programs. Then, we make three different histograms for the docking results of the OTAVA library (one per program) and arbitrarily selected as a threshold for distinguish from low to high M-pro affinity the lowest score value of the interval that contains the top 30% poses with the highest affinity. The resulting threshold was -6. 3 for GlideSP, -7. 0 for FRED and -7. 5 for VINA. Then, all the poses that had succeed the first filter but had scores more positive than these threshold values were removed. Then, only 5 FDA approved compounds simultaneously accomplished that: (1) the same pose is found independently by GlideSP, FRED and VINA; and (2) this pose has score values equal or more negative than the three mentioned thresholds. This submission corresponds to one of these five compounds: TROVAFLOXACIN. This submission corresponds to the commercial drug Trovafloxacin (https://en. wikipedia. org/wiki/Trovafloxacin). Although this molecule has not been built from your fragments, I have had to select one of the (i. e. x0072) because filling the ""Fragment ids"" field is mandatory for submission",,,x0072,,,,,,,TRUE,TRUE,3.730785828,0,0,,24/03/2020,,,-1,2,FALSE,7,1,3053,508,,DOCKING,13.68111111,10.92131728,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-1,NEL-UNI-1464a899,O=C(CC(O)O)NCCCc1ccc(CO)cc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,2.132438811,0.26800537,3,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-2,NEL-UNI-1464a899,Cc1ccc(CCCNC(=O)CC(O)O)cc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,2.01780668,0.26229593,3,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-3,NEL-UNI-1464a899,N#Cc1ccc(CCCNC(=O)CC(O)O)cc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,2.223408041,0.27846003,3,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-4,NEL-UNI-1464a899,O=C(CC(O)O)NCCCc1ccccc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,1.953188475,0.25709796,3,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-5,NEL-UNI-1464a899,O=C(O)CC(=O)NCCCc1ccc(CO)cc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,1.862640964,0.1149251,1,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-6,NEL-UNI-1464a899,CC(=O)CC(=O)NCCCc1ccc(CO)cc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,1.889796041,0.10723487,1,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-7,NEL-UNI-1464a899,Cc1ccc(CCCNC(=O)CC(C)O)cc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,2.228353941,0.123162344,0,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEL-UNI-1464a899-8,NEL-UNI-1464a899,CC(O)CC(=O)NCCCc1ccc(C#N)cc1,,Nelson Wedin,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked at the PDB files with non-covalent hits on the active site. The main fragment used for inspiration was X_1249. I considered the general shape of the active site along with the combinations of intermolecular forces from residues and backbone to come up with a core design that capitalizes on the pi-stacking/double bond interaction/ [N: H] interaction possible deep in the pocket (mostly with His41, His164, Phe 181). While also having an end with multiple opportunities for hydrogen bonding and polar interactions near the outer edge of the pocket (mostly with Glu166 and Asn142). I am just going by eye/mind, drawings, and what I can see in PyMol so I put several structures together with slight variations on that theme since I do not have the capacity to run computer modeling of how these molecules would work as ligands I have the best feeling about: C1C(C)=CC=C(CCCNC(CC(O)O)=O)C=1",,,x1249,,,,,,,FALSE,FALSE,2.446331112,0.17974404,1,,24/03/2020,,,-1,2,FALSE,8,8,898,159,159,MANUAL_POSSIBLY,14.9482381,12.07020286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-1,WIL-LEE-364b6ea8,CC(=O)C(=O)C(=O)NC1=C(C(=O)C(=O)C(=O)CC2=COC=CC2)OCO1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.167867193,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-2,WIL-LEE-364b6ea8,O=C(NC(=O)S(=O)(=O)C(=O)/C=C/C=C/O)C(=O)S(=O)(=O)CC1=CCCC=C1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.20599327,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-3,WIL-LEE-364b6ea8,CNC1=C(CC(=O)C/C=C/S(=O)(=O)C(=O)C(=O)C(=O)C(=O)S(=O)(=O)C(C)=O)CCC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.162950364,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-4,WIL-LEE-364b6ea8,CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.957171691,0.72032243,9,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-5,WIL-LEE-364b6ea8,CCNC(=O)S(=O)(=O)CCOC1=CCC=CC1=O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.456072569,0.60845286,6,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-6,WIL-LEE-364b6ea8,CC/C(C(=O)OS(N)(=O)=O)=C(/C)CCC(=O)C=O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.607117767,0.80660856,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-7,WIL-LEE-364b6ea8,O=CC(=O)CSC(=O)C(=O)CC(=O)S(=O)(=O)C1=CC(CCNO)=CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.224138492,0.8992449,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-8,WIL-LEE-364b6ea8,CC(=O)C(=O)CCC(=O)NS(=O)(=O)CCCC1=COC(S(=O)(=O)C(=O)C(C)=O)=CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.772157772,0.914307,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-9,WIL-LEE-364b6ea8,NS(=O)(=O)C1=CC(=O)C(CC(=O)OC(=O)C(=O)C2=CCC=C2)=CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.860716828,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-10,WIL-LEE-364b6ea8,O=C1N=[S@@](=O)(C(=O)Oc2ccoc2)c2ccc(O)cc21,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.101933976,0.7048312,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-11,WIL-LEE-364b6ea8,C=CCC(=O)C(=O)CS(=O)(=O)C1C=C(O)CC2NOC=C21,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,5.114941876,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-12,WIL-LEE-364b6ea8,COC1CC2=CC=CNC2CC1OS(=O)(=O)O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.57896274,0.6992674,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-14,WIL-LEE-364b6ea8,O=C(NCC1=COCC=C1)C(=O)S(=O)(=O)[C@@H]1C=C(O)CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.53196075,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-15,WIL-LEE-364b6ea8,COC1=C(C2=CCC(OS(=O)(=O)C(=O)NC(C)=O)=C2)C=CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.998434896,0.90527225,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-16,WIL-LEE-364b6ea8,CC(=O)S(=O)(=O)CCC(=O)NC(=O)C(=O)c1ccccc1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,2.533651587,0.32519072,2,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-17,WIL-LEE-364b6ea8,COS(=O)(=O)C1=C(C(=O)C(=O)CN)CCC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.446312212,0.5126193,5,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-18,WIL-LEE-364b6ea8,CC1=C(CC(=O)CC(=O)C(=O)S(N)(=O)=O)C(O)=CCC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.694011949,0.50728625,8,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-19,WIL-LEE-364b6ea8,C=C(O)C(=O)C1=CC2=C(C1)C(=O)N=[S@]2(=O)C(C)=O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.820139119,0.93905675,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-20,WIL-LEE-364b6ea8,COCCC(=O)CCNS(C)(=O)=O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,2.343984999,0.109795816,1,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-21,WIL-LEE-364b6ea8,CNS(=O)(=O)CC(=O)N(C)C(=O)c1ccccc1C(=O)C(=O)C(=O)/C=C/CO,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.250229582,0.89317626,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-22,WIL-LEE-364b6ea8,O=C(C1C=C(NOO)C=CC1)S(=O)(=O)CCCC1=C(O)OCC=C1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.756873648,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-23,WIL-LEE-364b6ea8,O=C(CCc1ccoc1OCO)OC(=O)NC(=O)OC(=O)C(=O)CCCC1=CCC=CO1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.942460204,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-24,WIL-LEE-364b6ea8,CC(=O)CC1=CCCC(C(=O)C(=O)C(=O)C(=O)C(=O)CC(=O)C(=N)C(=O)CO)=C1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.020529901,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-25,WIL-LEE-364b6ea8,O=C(O)C(=O)C(=O)C(=O)NS(=O)(=O)O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.06451588,0.32285425,2,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-26,WIL-LEE-364b6ea8,O=C(C#CO)NSCC(=O)C(=O)/C=C/C(=O)C(=O)C1=CC=COC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.443773363,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-27,WIL-LEE-364b6ea8,O=C(O)C(=O)NC(=O)S(=O)(=O)O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.025083736,0.42210022,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-28,WIL-LEE-364b6ea8,O=C(CC1=CC=NC1=O)C1=C(C(=O)S(=O)(=O)/C=C/O)CC=CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.263313399,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-29,WIL-LEE-364b6ea8,C=C=CC(=O)COC(=O)C(=O)N/C=C/CSC(=O)/C=C/O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.126100301,0.79005486,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-30,WIL-LEE-364b6ea8,O=CCS/C=C/NC(=O)C(=O)OC1=CC(C=O)=COC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,4.545172114,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-31,WIL-LEE-364b6ea8,CNC(=O)/C=C/CCS(=O)(=O)C(=O)C1=COC=CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.89895279,0.79815924,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-32,WIL-LEE-364b6ea8,O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.324655925,0.6267735,7,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-33,WIL-LEE-364b6ea8,CC(=O)NC(=O)S(=O)(=O)CC(=O)CCOC1=CCC=CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.584951313,0.75353223,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-34,WIL-LEE-364b6ea8,CCS(=O)(=O)NC1=C(S(=O)(=O)C(=O)C(=O)CC(N)=O)CC=C1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.695779228,0.887407,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-35,WIL-LEE-364b6ea8,O=C(CCCC(=O)C(=O)OO)CC(=O)C(=O)C(=O)O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.126363543,0.55540824,5,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-36,WIL-LEE-364b6ea8,O=C(CC(=O)C(=O)c1ccco1)NCC(=O)C(=O)C(=O)C(=O)CCCC(=O)Oc1ccoc1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.350542651,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-364b6ea8-37,WIL-LEE-364b6ea8,O=C(CCC(=O)C(=O)C(=O)C1=CCCCC1)OC(=O)C(=O)NC(O)c1cc1=O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"The candidates were generated using a genetic algorithm to optimise the geometric similarity between the molecules and the 3D alignment of the fragment hits. The initial population comprises all PostEra submissions as of March 22nd. The fitness of a member of the population is measured by assessing the similarity of its SOAP descriptor with that of the “target molecular field” (the SOAP descriptor generated using the PDB 3D co-ordinates of fragments at a particular binding site). We focus on sites 2 and 11, and the fitness function is the product of the similarities with target molecular fields for sites 2 and 11. The populations are evolved by performing mutating/breeding molecular graphs as described in https://doi. org/10. 1039/C8SC05372C. I've selected x0072 as the fragment id but really the submissions will be based on whichever fragments have been used as inspiration for the previous submissions. In principle should be biased towards fragments that bind to sites 2 and 11",,,x0072,,,,,,,FALSE,FALSE,3.868946308,1,,,24/03/2020,,,-1,2,FALSE,104,36,989,162,162,MANUAL_POSSIBLY,13.52511754,11.35186564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-1,JOH-UNI-522b0723,CC1COCCN1c1ccc(C#N)nc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,TRUE,TRUE,3.037873757,0.122348115,0,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-2,JOH-UNI-522b0723,CC1OCCN(c2ccc(C#N)nc2)C1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,TRUE,TRUE,3.55048252,0.19083396,0,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-3,JOH-UNI-522b0723,CC1CNCCN1c1ccc(C#N)nc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,TRUE,TRUE,3.113885921,0.1529401,0,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-4,JOH-UNI-522b0723,CC1CN(C)CCN1c1ccc(C#N)nc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,TRUE,TRUE,3.027094623,0.12242234,0,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-5,JOH-UNI-522b0723,CC1NCCN(c2ccc(C#N)nc2)C1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,3.698740982,0.19300765,0,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-6,JOH-UNI-522b0723,CC1C(C)N(c2ccc(C#N)nc2)CCN1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,3.653664915,0.19160795,1,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-7,JOH-UNI-522b0723,CC1NCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,3.383440579,0.27277476,2,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-8,JOH-UNI-522b0723,CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,2.877335206,0.2337377,2,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-9,JOH-UNI-522b0723,CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,2.827260483,0.23176256,2,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-10,JOH-UNI-522b0723,N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,2.198269739,0.16443136,2,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-11,JOH-UNI-522b0723,CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,2.792580691,0.23084988,2,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-12,JOH-UNI-522b0723,CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,2.850190724,0.234131,2,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-522b0723-13,JOH-UNI-522b0723,CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,See earlier discussion.,,,"x0434,x1077",,,,,,,FALSE,FALSE,3.289473949,0.275019,2,,24/03/2020,,,-1,2,FALSE,251,13,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-PER-58e158bd-1,JOO-PER-58e158bd,O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1,,Joost Uitdehaag,FALSE,TRUE,FALSE,FALSE,FALSE,"There is a family of fragments including 0692, 0830, 0770 and 1386 that contain an chloroacetamide warhead followed by a piperazine scaffold. This is a modification of fragment 0830 incorporating a chloride from 0770 that protrudes deep into a back pocket near Asp 187. It also incorporates a nitrogen to make contact with Gln 169, nice sandwiching the ring into this pocket. If this works, this molecule can be elaborated on, including changing the warhead for a more drug-like one, and even better addressing the pocket through extra substitutions",,,x0830,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.271802478,0.16337529,1,,24/03/2020,17/04/2020,,-1,2,FALSE,18,1,551,89,89,MANUAL_POSSIBLY,12.10222222,10.36672222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-PER-d7ab4f65-1,JOO-PER-d7ab4f65,CC(=O)NCCC1C=Nc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc21,,Joost Uitdehaag,FALSE,TRUE,FALSE,FALSE,FALSE,"Overlay of fragment 0830 with 0104. Nr. 0830 presents the chloroacetamide - piperazine scaffold that is seen in many fragments and which binds covalently to Cys 145. Nr. 0104 has a flexible chain that addresses a backpocket with some nice interactions a. o to Glu 166 and Gln 189, and replaces some crystal waters seen in the complex with 0830. If this works, flexibility in the 0104 can maybe be reduced for better affinity. Also the warhead that binds to Cys 145 needs to be replaced with a more drug-like one",,,"x0104,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.419624782,0.6491853,5,,24/03/2020,17/04/2020,,-1,2,FALSE,18,1,512,91,91,MANUAL_POSSIBLY,6.714891882,10.78460989,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YIA-UNI-71f25a82-1,YIA-UNI-71f25a82,N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,,Yiannis Sarigiannis,FALSE,FALSE,FALSE,FALSE,FALSE,The above compounds are trypsin inhibitors. You can find more in this publication. https://www. sciencedirect. com/science/article/abs/pii/S0008622309005338.,,,x0678,,,,,,,FALSE,FALSE,3.37831424,0.36270106,3,,24/03/2020,,,-1,2,FALSE,3,2,159,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YIA-UNI-71f25a82-2,YIA-UNI-71f25a82,CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(N)Cc1ccccc1)C(=O)O,,Yiannis Sarigiannis,FALSE,FALSE,FALSE,FALSE,FALSE,The above compounds are trypsin inhibitors. You can find more in this publication. https://www. sciencedirect. com/science/article/abs/pii/S0008622309005338.,,,x0678,,,,,,Ugi,FALSE,FALSE,3.17303894,0.28331175,2,,24/03/2020,,,-1,2,FALSE,3,2,159,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YIA-UNI-f2fa0570-1,YIA-UNI-f2fa0570,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)O,,Yiannis Sarigiannis,FALSE,FALSE,FALSE,FALSE,FALSE,This compounds was designed to act as proteasome inhibitor against malaria.,,,x0678,,,,,,Ugi,FALSE,FALSE,3.536976632,0.30050695,1,,24/03/2020,,,-1,2,FALSE,3,1,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-1,RUT-UNI-630c5802,O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.292129554,0.13330574,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-2,RUT-UNI-630c5802,O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.16270607,0.0774825,0,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-3,RUT-UNI-630c5802,Nc1ccc(CC(=O)N(Cc2ccsc2)c2ccc(NC(=O)c3ccccc3)cc2)cn1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.28471807,0.13484687,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-4,RUT-UNI-630c5802,Cc1ccncc1CC(=O)N(Cc1ccsc1)c1ccc(NC(=O)c2ccccc2)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.311997971,0.16201766,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-5,RUT-UNI-630c5802,Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.42361361,0.13481838,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-6,RUT-UNI-630c5802,Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.303955291,0.13647297,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-7,RUT-UNI-630c5802,Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.448662746,0.16232474,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-8,RUT-UNI-630c5802,Cn1ccc(CN(C(=O)Cc2ccc(N)nc2)c2ccc(NC(=O)c3ccccc3)cc2)c1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.421957159,0.16169113,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-9,RUT-UNI-630c5802,O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.503761122,0.2167512,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-10,RUT-UNI-630c5802,O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.391859013,0.21376756,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-11,RUT-UNI-630c5802,Cc1ccncc1CC(=O)N(Cc1csc(F)c1)c1ccc(NC(=O)c2ccccc2)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.534715863,0.16820188,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-12,RUT-UNI-630c5802,Nc1ccc(CC(=O)N(Cc2csc(F)c2)c2ccc(NC(=O)c3ccccc3)cc2)cn1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.508010276,0.22560047,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-13,RUT-UNI-630c5802,O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.544083294,0.2344975,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-14,RUT-UNI-630c5802,O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.43608333,0.2350247,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-15,RUT-UNI-630c5802,Cc1ccncc1CC(=O)N(Cc1cc(F)co1)c1ccc(NC(=O)c2ccccc2)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.578009143,0.23456998,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-16,RUT-UNI-630c5802,Nc1ccc(CC(=O)N(Cc2cc(F)co2)c2ccc(NC(=O)c3ccccc3)cc2)cn1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.551303556,0.2385204,2,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-17,RUT-UNI-630c5802,CC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,,FALSE,FALSE,2.474457953,0.08280786,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-18,RUT-UNI-630c5802,CC(CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21)N(C)C,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,,FALSE,FALSE,3.009834697,0.20041111,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-19,RUT-UNI-630c5802,COC(C)CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,,FALSE,FALSE,2.983348584,0.2001924,1,,24/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-20,RUT-UNI-630c5802,CCC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21,,Ruth Brenk,FALSE,TRUE,TRUE,TRUE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",78.5,4.105130343,"x0434,x0678",,,,,,,FALSE,FALSE,2.592047993,0,0,25/03/2020,25/03/2020,31/03/2020,27/04/2020,2,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-21,RUT-UNI-630c5802,CCN(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,,FALSE,FALSE,2.464541621,0.082706116,1,,25/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-22,RUT-UNI-630c5802,CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,,FALSE,FALSE,2.437355082,0.13857302,1,,25/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-23,RUT-UNI-630c5802,Nc1ccc(CCC(=O)N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,,FALSE,FALSE,2.571072441,0.18408164,1,,25/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-24,RUT-UNI-630c5802,CC(C)Cc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.365627009,0.13120188,1,,25/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-25,RUT-UNI-630c5802,Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.779368659,0.1608573,2,,25/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-26,RUT-UNI-630c5802,CN(CCO)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.537868728,0.13783401,1,,25/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUT-UNI-630c5802-27,RUT-UNI-630c5802,CCC1(c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)CC1,,Ruth Brenk,FALSE,FALSE,FALSE,FALSE,FALSE,"1) obviously, no potent inhibitors for Mpro are known 2) searched PDB for related enzymes and PDBbind for potent ligands binding to these enzymes 3) shortlisted 4YoJ, inhibitor is with 0. 4 uM one of the most potent inhibitors for related enzymes, synthesis appears to be pretty straight forward (Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4—The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS), Sarah E. St. JohnabcSakshiTomaracShaun R. StaufferdeAndrew D. Mesecarabc ) 4) The core (amid bond) of the ligand in 4YOJ also superimposes very well with X_0434 and X_0678 5) P1 is occupied by benzotriazol in 4YOJ, should also fit in Mpro 6) pyridine (found in X_0107, X_0434, X_0678) should also fit in this pocket 7) X_0995 has a pyrimidine, but this can not easily be attached to the core 8) other heterocycles which have an acceptor group overlapping with the nitrogen atom in X_0107 could also be explored 9) P2-P4 pocket is occupied with a thiophenyl group in 4YOJ 10) this area is not well explored by the fragments. The fragments that bind there don't have a vector that could be joined with the core of the ligand in 4YOJ 10) based on synthetic route described in the paper mentioned above, Enamine building block library was searched for in stock compounds which have an aldehyde group directly attached to an aromatic ring => 429 this 11) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 12) This pocket is very tight and only three reasonable hits very obtained (predicted affinity low micromolar, N-methyl-pyrol, Fluro-thiophen, Fluro-furan) 13) other five-membered rings could also be explored 14) P2-P1' pocket is rather hydrophobic, X_1334, X_1412, X_1385, X_1380, X_1336, X_0774, but the vectors in these fragments are not suited to link them with the core of the ligand in 4YOJ 15) searched Enamine building blocks library for aromatic and aliphatic amines which are in stock => 549 hits 16) Used RDkit to replace the part of the ligand in 4YOJ that goes into this subpocket and docked the resulting compounds into the X_0107 binding site using FlexX, used parts of ligand in 4YOJ as template, rescoring was done with Hyde 17) as expected, many hydrophobic substituents scored well, some hits were selected based on visual exception Based on these results, I suggest to 1) synthesize and test the ligand that is contained in 4YOJ 2) replace each of the substituents in this ligand addressing the different subpockets (3 for P1 based on the fragment hits, 4 for P2-P4 and 11 for P2-P1'). Depending on the synthetic and testing capacities, either only one of the substituents can be exchanged at the time, resulting in 18 different ligands or combinations can be explored, resulting in max 240 ligands (if the substituents of the ligand in 4YOJ are also considered) The compounds are based on an inhibitor of a related protease and the fragment hits. Except of the P1, they only contain R-groups that are in stock at Enamine. (I did not check the P1 substituent, so they could be available as well). The general synthesis is described in the literature (see design rationale). Therefore, I expect that synthesis is straight forward",,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.618448569,0.14217113,1,,25/03/2020,,,-1,2,FALSE,27,27,3460,570,,DOCKING,30.4998913,13.65480435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIM-PRI-216d613d-1,JIM-PRI-216d613d,Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](/C=C/S(C)(=O)=O)C[C@@H]2CCNC2=O)C(C)C)no1,,Jim Palmer,FALSE,FALSE,FALSE,FALSE,FALSE,"This was designed on the basis of the compound co-crystallized with Sars-CoV2 main protease, PDB reference 6LU7. The compound is not dissimilar to rupintrivir (AG7088) which reached phase II for rhinovirus. However, the replacement of the vinyl ester of rupintrivir with a vinyl sulfone should improve the PK and also increase the electrophilicity of the warhead. See Palmer et al. , J. Med. Chem. 1995, 38, 3193-3196 Using a phenyl rather than methyl sulfone might increase the electrophilicity as well, consider a benzyl sulfone too as each should be accommodated (based on the benzyl ester of the compound co-crystallized in 6LU7. Consider also a 4-fluoroleucine at P2 as hydroxylation metabolism can often occur on the leucine methine, which can then cyclize onto the P2-P1 amide and spit out the warhead portion, which on its own will not be inhibitory. The 4-fluoroleucine synthesis is easy to accomplish thanks to Merck scientists during the preparation of odanacatib (see, for instance Gauthier et al, Bioorg Med Chem Lett. , 2008, 18, 923-928",,,x0072,,,,,,,FALSE,FALSE,4.355101222,0.5711922,5,,25/03/2020,,,-1,2,FALSE,1,1,1055,167,167,MANUAL_POSSIBLY,12.33717836,12.63786959,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-PUR-19f24f0c-1,DAN-PUR-19f24f0c,CC(=O)Nc1cncc(N)c1,,Daniel Flaherty,FALSE,FALSE,FALSE,FALSE,FALSE,Merge of non-covalent fragments. Added in a covalent chloroacetamide that would be in proximity to the active site cysteine. Overlaid in Pymol. Looked by eye I'm a med chemist faculty member at Purdue. We have ordered starting materials to make these but I thought I would submit to you anyway,,,"x0107,x0995,x1093",,,,,,,TRUE,TRUE,2.127040336,0,0,,25/03/2020,,,-1,2,FALSE,7,2,296,51,51,MANUAL,7.798,10.4485,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-PUR-19f24f0c-2,DAN-PUR-19f24f0c,CC(=O)N(C(=O)CCl)c1cncc(N)c1,,Daniel Flaherty,FALSE,FALSE,FALSE,FALSE,FALSE,Merge of non-covalent fragments. Added in a covalent chloroacetamide that would be in proximity to the active site cysteine. Overlaid in Pymol. Looked by eye I'm a med chemist faculty member at Purdue. We have ordered starting materials to make these but I thought I would submit to you anyway,,,"x0107,x0995,x1093",,,,,,,FALSE,FALSE,2.884419657,0.09196882,1,,25/03/2020,,,-1,2,FALSE,7,2,296,51,51,MANUAL,7.798,10.4485,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-PUR-6788a628-1,DAN-PUR-6788a628,N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1,,Daniel Flaherty,FALSE,FALSE,FALSE,FALSE,FALSE,Designed by eye of fragment overlays,,,"x0991,x1311",,,,,,,FALSE,FALSE,3.298778884,0.23344053,2,,25/03/2020,,,-1,2,FALSE,7,2,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-PUR-6788a628-2,DAN-PUR-6788a628,NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1,CC(=O)N(CCC(N)=O)C1CCS(=O)(=O)C1,Daniel Flaherty,FALSE,TRUE,TRUE,FALSE,TRUE,Designed by eye of fragment overlays,,,"x0991,x1311",x3333,x3333,,Chloroacetamide,,,FALSE,FALSE,3.070203499,0,0,,25/03/2020,31/03/2020,07/05/2020,2,2,FALSE,7,2,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-PUR-3907f623-1,DAN-PUR-3907f623,CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O,,Daniel Flaherty,FALSE,TRUE,FALSE,FALSE,FALSE,Designed by eye from fragment overlays,,,"x0991,x1311,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.994920422,0.2554376,1,,25/03/2020,17/04/2020,,-1,2,FALSE,7,3,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-PUR-3907f623-2,DAN-PUR-3907f623,CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O,,Daniel Flaherty,FALSE,TRUE,FALSE,FALSE,FALSE,Designed by eye from fragment overlays,,,"x0991,x1311,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.610237533,0.7110737,,,25/03/2020,17/04/2020,,-1,2,FALSE,7,3,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-PUR-3907f623-3,DAN-PUR-3907f623,O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1,,Daniel Flaherty,FALSE,TRUE,FALSE,FALSE,FALSE,Designed by eye from fragment overlays,,,"x0991,x1311,x1493",,,,,,,TRUE,TRUE,3.102766189,0.16075836,0,,25/03/2020,31/03/2020,,-1,2,FALSE,7,3,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAK-UNK-6435e6c2-7,MAK-UNK-6435e6c2,COC(=O)c1cccc(NS(C)(=O)=O)c1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,x_0689 with a shifted S atom. Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0689,x0478,x0478,x0478,XChem Screen - xtal contact,5REF,,TRUE,TRUE,1.660994273,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,1702,12,223,86,86,STARTING_LIBRARY,28.01761905,22.65301905,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-WAB-6ef46ddb-1,WIL-WAB-6ef46ddb,Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Combo of frags 0072 and 0107. This design is a combination of fragments 0072 and 0107 by combining them with a bond between C1 on 0072 to C7 on 0107.,,,"x0072,x0107",,,,,,,FALSE,FALSE,2.704034612,0.15992382,1,,25/03/2020,,,-1,2,FALSE,50,2,311,118,118,MANUAL_POSSIBLY,36.7817757,23.70070935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-abcbce68-1,PET-SGC-abcbce68,CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21,,Peter Brown,FALSE,TRUE,TRUE,FALSE,FALSE,Combo of frags 0072 and 0195.,,,"x0072,x0195",,,,,,,TRUE,TRUE,2.354919511,0,0,,25/03/2020,31/03/2020,27/04/2020,2,2,FALSE,50,1,31,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-90aed325-1,PET-SGC-90aed325,CCNc1ncc(C#N)cc1CCNS(C)(=O)=O,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Combo of 0072 and 0305. By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0107,x0104,x0434,x0072,x0161,x0305,x0691,x0689",,,,,,,FALSE,FALSE,2.572213228,0.13527417,1,,25/03/2020,,,-1,2,FALSE,50,2,1009,413,413,MANUAL_POSSIBLY,151.9869756,38.68415854,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-a9e9d4f4-1,PET-SGC-a9e9d4f4,CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Combo of 0072 and 0540.,,,"x0072,x0540",,,,,,,FALSE,FALSE,3.350280224,0.51071423,4,,25/03/2020,,,-1,2,FALSE,50,1,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRE-WAB-ae4a693c-1,DRE-WAB-ae4a693c,CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Combos of 0072 and 0678. Combo of 0072 and 0434. I chose to represent my 9b7 structure in this structure (more than my eb7) structure because I got better results from that structure (when using computational docking). However, changing the Nitrogen to a Carbon (where the Sulfer chain is attached) and changing the one of the Carbons in the phenyl ring into a Nitrogen seemed like it would improve my inhibitor because this allows the structure of it to match closer to the two fragments that I used to build this inhibitor",,,"x0072,x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.541791441,0.19985516,1,,25/03/2020,,,-1,2,FALSE,50,3,1069,423,423,MANUAL_POSSIBLY,154.2673077,39.22505192,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-d0156db4-2,PET-SGC-d0156db4,CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Combos of 0072 and 0678.,,,"x0072,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.497628767,0.13636856,1,,25/03/2020,,,-1,2,FALSE,50,1,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-85e821e4-1,PET-SGC-85e821e4,CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Combos of 0072 and 0946.,,,"x0072,x0946",,,,,,,FALSE,FALSE,2.095258195,0.17107992,2,,25/03/2020,,,-1,2,FALSE,50,3,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-85e821e4-2,PET-SGC-85e821e4,CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Combos of 0072 and 0946. By eye, and some rational variations",,,"x0104,x0072,x0946,x0195,x0161",,,,,,,FALSE,FALSE,2.100599896,0.16815951,2,,25/03/2020,,,-1,2,FALSE,50,3,135,49,49,MANUAL_POSSIBLY,13.48478261,19.64853478,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-0ecb2cfe-1,PET-SGC-0ecb2cfe,CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Combo of 0072 and 1249.,,,"x0072,x1249",,,,,,,FALSE,FALSE,2.348395632,0.16818197,2,,25/03/2020,,,-1,2,FALSE,50,1,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUI-IND-a1be81af-1,LUI-IND-a1be81af,O=C1CC[C@@H](C(=O)C[C@@H]2CCN(Nc3ccccc3)[C@H](c3ccccc3)C2)CN1,,Luis Antunes,FALSE,FALSE,FALSE,FALSE,FALSE,"A generative language model of SMILES strings was created from the set of 829 current submissions (as of March 25, 2020). This generative model was sampled, and produced ~20,000 novel structures that bear some resemblance to the current submissions, and, indirectly, to the fragments. The QED score for each generated molecule was computed, and the top 1,025 generated molecules according to QED score were kept. Any generated molecules that were identical to the submissions were removed (only 7 were identical). Also, the Tanimoto similarity of each generated molecule was computed against each submission molecule, and any generated molecule with a Tanimoto similarity >= 0. 9 was removed (generated compounds generally had low average Tanimoto similarity to the submission compounds). Each generated molecule was then converted into SDF format using RDKit, and subsequently converted from SDF to PDB and PDBQT formats using Open Babel. Next, the SARS-CoV-2 apo-Mpro protein structure from the 6YB7_model. pdb file (provided by Diamond Light Source) was converted to PDBQT format. All of the generated molecules were then docked using AutoDock Vina, and the best 3 molecules are presented here",,,x0072,,,,,,,FALSE,FALSE,3.627225453,0.8184746,,,25/03/2020,,,-1,2,FALSE,6,3,1196,184,184,DOCKING,16.31024155,11.51182729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUI-IND-a1be81af-2,LUI-IND-a1be81af,O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1,,Luis Antunes,FALSE,FALSE,FALSE,FALSE,FALSE,"A generative language model of SMILES strings was created from the set of 829 current submissions (as of March 25, 2020). This generative model was sampled, and produced ~20,000 novel structures that bear some resemblance to the current submissions, and, indirectly, to the fragments. The QED score for each generated molecule was computed, and the top 1,025 generated molecules according to QED score were kept. Any generated molecules that were identical to the submissions were removed (only 7 were identical). Also, the Tanimoto similarity of each generated molecule was computed against each submission molecule, and any generated molecule with a Tanimoto similarity >= 0. 9 was removed (generated compounds generally had low average Tanimoto similarity to the submission compounds). Each generated molecule was then converted into SDF format using RDKit, and subsequently converted from SDF to PDB and PDBQT formats using Open Babel. Next, the SARS-CoV-2 apo-Mpro protein structure from the 6YB7_model. pdb file (provided by Diamond Light Source) was converted to PDBQT format. All of the generated molecules were then docked using AutoDock Vina, and the best 3 molecules are presented here",,,x0072,,,,,,,FALSE,FALSE,2.161050237,0.09576024,1,,25/03/2020,,,-1,2,FALSE,6,3,1196,184,184,DOCKING,16.31024155,11.51182729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUI-IND-a1be81af-3,LUI-IND-a1be81af,CN(C)C(=O)C1CCN(C(=O)c2cccc(Cc3ccc4c(n3)COC[C@@H]4N)c2)CC1,,Luis Antunes,FALSE,FALSE,FALSE,FALSE,FALSE,"A generative language model of SMILES strings was created from the set of 829 current submissions (as of March 25, 2020). This generative model was sampled, and produced ~20,000 novel structures that bear some resemblance to the current submissions, and, indirectly, to the fragments. The QED score for each generated molecule was computed, and the top 1,025 generated molecules according to QED score were kept. Any generated molecules that were identical to the submissions were removed (only 7 were identical). Also, the Tanimoto similarity of each generated molecule was computed against each submission molecule, and any generated molecule with a Tanimoto similarity >= 0. 9 was removed (generated compounds generally had low average Tanimoto similarity to the submission compounds). Each generated molecule was then converted into SDF format using RDKit, and subsequently converted from SDF to PDB and PDBQT formats using Open Babel. Next, the SARS-CoV-2 apo-Mpro protein structure from the 6YB7_model. pdb file (provided by Diamond Light Source) was converted to PDBQT format. All of the generated molecules were then docked using AutoDock Vina, and the best 3 molecules are presented here",,,x0072,,,,,,,FALSE,FALSE,3.219834397,0.31810033,2,,25/03/2020,,,-1,2,FALSE,6,3,1196,184,184,DOCKING,16.31024155,11.51182729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-2aaf6909-1,PET-SGC-2aaf6909,Cc1cc(CN(C)C(=O)N(C2CC2)C2CC(c3ccccc3)CN(S(C)(=O)=O)C2)no1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Combo 0072 and 0397.,,,x0072,,,,,,,FALSE,FALSE,3.549239931,0.35665423,3,,25/03/2020,,,-1,2,FALSE,50,1,22,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-05cff2e1-1,PET-SGC-05cff2e1,Cc1ccncc1NC(=O)CCN1CCCc2ccc(S(N)(=O)=O)cc21,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Combo 0107/0195.,,,"x0107,x0195",,,,,,,FALSE,FALSE,2.346230754,0.13185337,1,,25/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PHI-UNK-c3ab17cb-1,PHI-UNK-c3ab17cb,N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1,,Philip Mcgilvray,FALSE,TRUE,FALSE,FALSE,FALSE,By eye.,,,"x0104,x1093,x1249",,,,,,,FALSE,FALSE,2.295272825,0.2414747,3,,25/03/2020,10/06/2020,,-1,2,FALSE,3,3,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PHI-UNK-c3ab17cb-2,PHI-UNK-c3ab17cb,NC(=O)c1ccc(CC2C=NC=N2)cc1CNC(=O)C1CCOCC1,,Philip Mcgilvray,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0104,x1093,x1249",,,,,,,FALSE,FALSE,3.420204307,0.50552756,5,,25/03/2020,,,-1,2,FALSE,3,3,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PHI-UNK-c3ab17cb-3,PHI-UNK-c3ab17cb,CSCc1cc(C(N)=O)c(CS)cc1C(N)=O,,Philip Mcgilvray,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0104,x1093,x1249",,,,,,,FALSE,FALSE,2.929500428,0.43374887,4,,25/03/2020,,,-1,2,FALSE,3,3,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNK-14e6adc5-1,JOH-UNK-14e6adc5,CC[N]c1cccc(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1,,Johannes Karges,FALSE,FALSE,FALSE,FALSE,FALSE,The compounds were designed by conjugation of different fragments. The corresponding compounds were docked. The docking poses in pdb format are attached,,,"x0104,x0305,x0434,x0692,x1386",,,,,,,FALSE,FALSE,3.174148941,0.29615504,4,,25/03/2020,,,-1,2,FALSE,7,5,154,22,22,DOCKING,8.358115942,11.5685058,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNK-14e6adc5-3,JOH-UNK-14e6adc5,[NH]c1ccc(F)c(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1,,Johannes Karges,FALSE,FALSE,FALSE,FALSE,FALSE,The compounds were designed by conjugation of different fragments. The corresponding compounds were docked. The docking poses in pdb format are attached,,,"x0104,x0305,x0434,x0692,x1386",,,,,,,FALSE,FALSE,3.169566105,0.29774654,4,,25/03/2020,,,-1,2,FALSE,7,5,154,22,22,DOCKING,8.358115942,11.5685058,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNK-14e6adc5-6,JOH-UNK-14e6adc5,C[C@H](O)N1CCN(Cc2cc(C#N)cnc2[NH])CC1,,Johannes Karges,FALSE,FALSE,FALSE,FALSE,FALSE,The compounds were designed by conjugation of different fragments. The corresponding compounds were docked. The docking poses in pdb format are attached,,,"x0104,x0305,x0434,x0692,x1386",,,,,,,FALSE,FALSE,3.402325599,0.3585135,3,,25/03/2020,,,-1,2,FALSE,7,5,154,22,22,DOCKING,8.358115942,11.5685058,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNK-14e6adc5-7,JOH-UNK-14e6adc5,COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1,,Johannes Karges,FALSE,FALSE,FALSE,FALSE,FALSE,The compounds were designed by conjugation of different fragments. The corresponding compounds were docked. The docking poses in pdb format are attached,,,"x0104,x0305,x0434,x0692,x1386",,,,,,,TRUE,TRUE,2.098436276,0.054217912,0,,25/03/2020,,,-1,2,FALSE,7,5,154,22,22,DOCKING,8.358115942,11.5685058,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNK-14e6adc5-8,JOH-UNK-14e6adc5,COc1cccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)c1,,Johannes Karges,FALSE,FALSE,FALSE,FALSE,FALSE,The compounds were designed by conjugation of different fragments. The corresponding compounds were docked. The docking poses in pdb format are attached,,,"x0104,x0305,x0434,x0692,x1386",,,,,,,TRUE,TRUE,2.162531381,0.054179177,0,,25/03/2020,,,-1,2,FALSE,7,5,154,22,22,DOCKING,8.358115942,11.5685058,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-124f5ee8-1,FAR-UNI-124f5ee8,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O,,Faraz Mohammadali Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed). 4. Off-target prediction- LigTMap server predicts HIV protease as the third target for this ligand out of 6000 targets. 5. Predicted affinity for this compound is pIC50 7. 268 (-log M) with the HIV Rf model. 6. ADME profile of these compounds is comparable to six drugs used in the analysis. 7. The toxicity profile was predicted by One three biotech; New York and shows promising results for this compound. 8. Total 6 compounds we see promising with all these criteria we have. I can provide complete results profile all the six compounds,,,"x0759,x0830",,,,,,Ugi,TRUE,TRUE,2.828965988,0,0,,25/03/2020,,,-1,2,FALSE,6,1,877,139,139,DOCKING,7.12430056,12.53930639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-9564ba6c-1,FAR-UNI-9564ba6c,Cc1ccc(N(C(=O)[C@H]2N3C(=O)C[C@@H]3S(=O)(=O)C2(C)C)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,,Faraz Mohammadali Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed). 4. Off-target prediction- LigTMap server predicts HIV protease as the third target for this ligand out of 6000 targets. https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=3 5. Predicted affinity for this compound is pIC50 9. 789 (-log M) with the HIV Rf model. 6. ADME profile of these compounds is comparable to six drugs used in the analysis. 7. The toxicity profile was predicted by One three biotech; New York and shows promising results for this compound. 8. Total 6 compounds we see promising with all these criteria we have. I can provide complete results profile all the six compounds. Please let me know who I should send these excel data",,,"x0749,x0759",,,,,,,TRUE,TRUE,3.830003508,0,0,,25/03/2020,,,-1,2,FALSE,6,1,1000,163,163,DOCKING,7.904172185,12.29168285,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-a04c1544-1,FAR-UNI-a04c1544,COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1,,Faraz Mohammadali Shaikh,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed). 4. Off-target prediction- LigTMap server predicts HIV protease as the second target for this ligand out of 6000 targets. https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=4 5. Predicted affinity for this compound is pIC50 7. 733 (-log M) with the HIV Rf model. 6. ADME profile of these compounds is comparable to six drugs used in the analysis. 7. The toxicity profile was predicted by One three biotech; New York and shows promising results for this compound. 8. Total 6 compounds we see promising with all these criteria we have. I can provide complete results profile all the six compounds. Please let me know who I should send these excel data",,,"x0749,x1374",,,,,,,TRUE,TRUE,2.630615177,0,0,,25/03/2020,29/04/2020,26/05/2020,2,2,FALSE,6,1,1001,163,163,DOCKING,7.982317881,12.29168285,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-9a76d7b5-1,FAR-UNI-9a76d7b5,N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,,Faraz Mohammadali Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 3 Tanimoto score fragment ID is listed). 4. Off-target prediction- LigTMap server predicts HIV protease as the third target for this ligand out of 6000 targets. 5. Predicted affinity for this compound is pIC50 7. 353 (-log M) with the HIV Rf model. https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=2 https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=7 6. ADME profile of these compounds is comparable to six drugs used in the analysis. 7. The toxicity profile was predicted by One three biotech; New York and shows promising results for this compound. 8. Total 6 compounds we see promising with all these criteria we have. I can provide complete results profile all the six compounds. Please let me know who I should send these excel data",,,"x1093,x1375",,,,,,,FALSE,FALSE,2.874060549,0.18824157,0,,25/03/2020,,,-1,2,FALSE,6,2,1069,176,176,DOCKING,9.031578947,12.34382632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-11,FAR-UNI-736b943a,CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N(C)CC(N)=O,,Faraz Mohammadali Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 3 Tanimoto score fragment ID is listed). 4. Off-target prediction- LigTMap server predicts HIV protease as the third target for this ligand out of 6000 targets. 5. Predicted affinity for this compound is pIC50 7. 353 (-log M) with the HIV Rf model. https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=2 https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=7 6. ADME profile of these compounds is comparable to six drugs used in the analysis. 7. The toxicity profile was predicted by One three biotech; New York and shows promising results for this compound. 8. Total 6 compounds we see promising with all these criteria we have. I can provide complete results profile all the six compounds. Please let me know who I should send these excel data. Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed)",,,"x1375,x0104,x0072,x0195,x0305,x0689,x0678,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,3.45468124,0,0,,25/03/2020,,,-1,2,FALSE,6,12,2783,1102,,MANUAL_POSSIBLY,411.9213711,72.90950329,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-9a76d7b5-3,FAR-UNI-9a76d7b5,NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12,,Faraz Mohammadali Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 3 Tanimoto score fragment ID is listed). 4. Off-target prediction- LigTMap server predicts HIV protease as the third target for this ligand out of 6000 targets. 5. Predicted affinity for this compound is pIC50 7. 353 (-log M) with the HIV Rf model. https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=2 https://cbbio. cis. um. edu. mo/LigTMap/?action=result&id=67ghi&input=7 6. ADME profile of these compounds is comparable to six drugs used in the analysis. 7. The toxicity profile was predicted by One three biotech; New York and shows promising results for this compound. 8. Total 6 compounds we see promising with all these criteria we have. I can provide complete results profile all the six compounds. Please let me know who I should send these excel data",,,"x1093,x1375",,,,,,,TRUE,TRUE,4.343590986,0.99971664,,,25/03/2020,,,-1,2,FALSE,6,2,1069,176,176,DOCKING,9.031578947,12.34382632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HEN-UNK-30ca0e4e-1,HEN-UNK-30ca0e4e,NS(=O)(=O)c1cc2c(cc1O)CC(I)C(CCC(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)N2,,HengKeat Tam,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0195,x0770,x1385",,,,,,,FALSE,FALSE,4.409326073,0.5221603,4,,25/03/2020,,,-1,2,FALSE,1,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-10b5d502-1,DAV-CRI-10b5d502,O=C(CCl)C1NCN(S(=O)(=O)C2CCCCC2F)CC1=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Modification of X_0769 to add hydrogen bond donors/acceptors to interact with M/C C=O of T26 S/C of H41. I have some experience of structure-based drug-design of kinase inhibitors in an academic setting",,,x0769,,,,,,,FALSE,FALSE,4.572979317,0.5291648,4,,25/03/2020,,,-1,2,FALSE,71,1,219,38,38,MANUAL_POSSIBLY,9.097017544,13.40634561,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-0207e898-1,DAV-CRI-0207e898,O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to combine 1418 and 1478. I have some experience in structure-based drug design targetting kinases in an academic setting,,,"x1418,x1478",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.888738922,1,,,25/03/2020,,,-1,2,FALSE,71,1,129,20,20,MANUAL_POSSIBLY,8.27,13.6065,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-7ebcceed-1,DAV-CRI-7ebcceed,CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1CC1C=CC=[SH]1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By Eye Linking x_1418 and x_1458.",,,"x1418,x1458",,,,,,,FALSE,FALSE,4.800756904,0.66897744,4,,25/03/2020,,,-1,2,FALSE,71,1,38,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-8c8dd668-1,DAV-CRI-8c8dd668,O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1384 and x1392.,,,"x1384,x1392",,,,,,,FALSE,FALSE,3.214473554,0.4304259,3,,25/03/2020,,,-1,2,FALSE,71,1,36,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNI-7fd13e32-1,SAM-UNI-7fd13e32,CC(=O)NCCc1c[nH]c2c1CC(F)C[C@@H]2CCNS(C)(=O)=O,,Sam Rowe,FALSE,FALSE,FALSE,FALSE,FALSE,A combination of X_0072 and X_0104 by eye. Reduced the six-membered ring though to introduce a chiral centre for the pendant sulphonamide to try and get it pointing in the same direction as seen in the 0072 structure,,,"x0072,x0104",,,,,,,FALSE,FALSE,3.94306151,0.7090157,,,25/03/2020,,,-1,2,FALSE,1,1,218,38,38,MANUAL_POSSIBLY,13.40102564,10.51183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-b7083e67-1,DAV-CRI-b7083e67,O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking x1384 and x1392 and x1375.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,3.985307696,0.69818985,4,,25/03/2020,,,-1,2,FALSE,71,1,43,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-IND-e4c3c928-1,CHE-IND-e4c3c928,Cc1ncc(O)c(CNC(CS)C(=O)O)c1COP(=O)(O)O,,Chellam Gayathri Subash,FALSE,FALSE,FALSE,FALSE,FALSE,"The design is based on the fact that aldamines/aldimines with pyridoxal phosphates are easy to generate. Specifically, the thiol group in the cysteine aldamine is known to form disulfides (or thiol transfer) with reactive sulfurs (perhaps with Cys145). The design is based on manual docking of the ligand over Mpro-x0072, and the phosphate group is expected to make interactions similar to the sulfonamide group and the carboxylate group may interact with His41 assisting disulfide formation PLP can also be converted to deazaPLP",,,"x0072,x1478",,,,,,,FALSE,FALSE,3.647426693,0.64893216,,,25/03/2020,,,-1,2,FALSE,1,1,529,83,83,DOCKING,14.92426357,11.30092481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-1,DAV-CRI-f4772df7,Cc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.06301456,1,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-2,DAV-CRI-f4772df7,O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(F)cc2C(c2ccccc2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.078471772,0.8056557,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-3,DAV-CRI-f4772df7,O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(O)cc2C(c2ccccc2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.118847733,0.90174794,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-4,DAV-CRI-f4772df7,O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(F)cc2C(c2ccccc2)C(=O)N1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.175560913,0.9421948,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-5,DAV-CRI-f4772df7,O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccc(O)cc2C(c2ccccc2)C(=O)N1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.215112876,0.9236432,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-6,DAV-CRI-f4772df7,Cc1ccc2c(c1)C(c1ccccc1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.160419155,0.94823617,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-7,DAV-CRI-f4772df7,Cc1ccc2c(c1)C(c1cccc(O)c1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.2778665,0.90618396,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f4772df7-8,DAV-CRI-f4772df7,Cc1ccc2c(c1)C(c1ccc(O)cc1)C(=O)N(C(=O)CCl)C2C1CS(=O)(=O)CC1N1CCCC1=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,by eye linking of x1375 x1384 x 1392 with some extra addition to explore binding pockets around T25/C44 and Q189.,,,"x1375,x1384,x1392",,,,,,,FALSE,FALSE,4.250980039,0.9033358,,,25/03/2020,,,-1,2,FALSE,71,8,115,21,21,MANUAL,4.785757576,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-1,DAR-DIA-a80d16a0,CCC1=CN(CCN(C)C)CC(C2(c3ccc(Cl)cn3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,3.733953902,0.73054326,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-2,DAR-DIA-a80d16a0,CNCCN1C=C(F)CC(C2(c3ccc(C)cc3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,3.55181527,0.82451624,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-3,DAR-DIA-a80d16a0,CNCCN1C=C(F)CC(C2(c3ccc(Cl)cc3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,3.568371985,0.79394644,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-4,DAR-DIA-a80d16a0,CNCCN1C=C(F)CC(C2(c3ccc(Cl)cn3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,3.873327656,0.90778893,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-5,DAR-DIA-a80d16a0,COC1=CN(CCN(C)C)CC(C2(c3ccc(Cl)cc3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,3.471391882,0.82454693,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-6,DAR-DIA-a80d16a0,CCC1=CN(CCNC)CC(C2(c3ccc(Cl)cn3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,3.803184989,0.7608626,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-7,DAR-DIA-a80d16a0,CCc1ccc(C2(C3CC(F)=CN(CCNC)C3)CC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,4.031265335,0.8213342,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-8,DAR-DIA-a80d16a0,CCc1cnc(C2(C3CC(F)=CN(CCNC)C3)CC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,4.134320616,0.9012518,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-9,DAR-DIA-a80d16a0,CNCCN1C=C(F)CC(C2(c3ncc(C)s3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,4.168598262,0.80758315,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-a80d16a0-10,DAR-DIA-a80d16a0,COC1=CN(CCN(C)C)CC(C2(c3ccccc3)CC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on growing of fragment x0395 and taking some features from x0104.,,,x0395,,,,,,,FALSE,FALSE,3.426185485,0.747576,,,25/03/2020,,,-1,2,FALSE,837,10,73,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3edb475e-1,DAV-CRI-3edb475e,CC(NC(=O)CCl)c1ccc(O)c(Cl)c1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x1382, the best occupancy, high confidence covalent binder",,,x1382,,,,,,,FALSE,FALSE,2.50632619,0.14858598,0,,25/03/2020,,,-1,2,FALSE,71,6,77,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3edb475e-2,DAV-CRI-3edb475e,CC(NC(=O)CCl)c1cc(O)cc(Cl)c1,,David Briggs,FALSE,TRUE,FALSE,FALSE,FALSE,"Modifications of x1382, the best occupancy, high confidence covalent binder",,,x1382,,,,,,,FALSE,FALSE,2.692861574,0.23500396,1,,25/03/2020,17/04/2020,,-1,2,FALSE,71,6,77,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3edb475e-3,DAV-CRI-3edb475e,CC(NC(=O)CCl)c1cc(Cl)ccc1O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x1382, the best occupancy, high confidence covalent binder",,,x1382,,,,,,,FALSE,FALSE,2.523723882,0.14897287,0,,25/03/2020,,,-1,2,FALSE,71,6,77,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3edb475e-4,DAV-CRI-3edb475e,O=C(CCl)NC(CO)c1cccc(Cl)c1,CC(=O)NC(CO)C1=CC(Cl)=CC=C1,David Briggs,FALSE,TRUE,TRUE,TRUE,TRUE,"Modifications of x1382, the best occupancy, high confidence covalent binder",99,4.004364805,x1382,x3324,x3324,,Chloroacetamide,,,TRUE,TRUE,2.512301481,0,0,26/03/2020,26/03/2020,31/03/2020,07/05/2020,2,2,FALSE,71,6,77,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3edb475e-5,DAV-CRI-3edb475e,CN(C)CC(NC(=O)CCl)c1cccc(Cl)c1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x1382, the best occupancy, high confidence covalent binder",,,x1382,,,,,,,FALSE,FALSE,2.611006108,0.16327867,1,,26/03/2020,,,-1,2,FALSE,71,6,77,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3edb475e-6,DAV-CRI-3edb475e,CC(NC(=O)CCl)c1cc(F)cc(Cl)c1,CC(c1cc(Cl)cc(F)c1)NC(C)=O,David Briggs,FALSE,TRUE,TRUE,TRUE,TRUE,"Modifications of x1382, the best occupancy, high confidence covalent binder",27.9,4.554395797,x1382,x10172,x10172,,Chloroacetamide,,,FALSE,FALSE,2.591030036,0,0,26/03/2020,26/03/2020,17/04/2020,26/05/2020,2,2,FALSE,71,6,77,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-1,DAV-CRI-eab5efcb,CC(NC(=O)CCl)c1cc(Cl)cc2c1CC=CC2,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,3.385756651,0.6391499,,,26/03/2020,,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-2,DAV-CRI-eab5efcb,CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,4.13921184,0.84303457,,,26/03/2020,,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-3,DAV-CRI-eab5efcb,CC(NC(=O)CCl)C1=CC(Cl)=CC2CCNC12,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,4.407049483,0.9377502,,,26/03/2020,,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-4,DAV-CRI-eab5efcb,CC(NC(=O)CCl)C1=CC(Cl)=CC2NCCC12,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,4.452134917,1,,,26/03/2020,,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-5,DAV-CRI-eab5efcb,CC(NC(=O)CCl)C1=CC(Cl)=CC2CNCC12,,David Briggs,FALSE,TRUE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,4.390230825,0.9147467,,,26/03/2020,17/04/2020,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-6,DAV-CRI-eab5efcb,CC(NC(=O)CCl)C1=CC(Cl)=CC2CC=NC12,,David Briggs,FALSE,TRUE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,4.691735244,1,,,26/03/2020,17/04/2020,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-7,DAV-CRI-eab5efcb,CC(NC(=O)CCl)C1=CC(Cl)=CC2N=CCC12,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,4.663232789,0.85614413,,,26/03/2020,,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-eab5efcb-8,DAV-CRI-eab5efcb,CC(NC(=O)CCl)C1=CC(Cl)=CC2CSCC12,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,Linking x1382 and x0831 adding second ring group to try and interact with Q189.,,,"x0831,x1382",,,,,,,FALSE,FALSE,4.564091382,1,,,26/03/2020,,,-1,2,FALSE,71,8,81,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-e1c2b579-1,DAV-CRI-e1c2b579,CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X0981 and X1493, with some modification to try and generate extra contacts",,,"x0981,x1493",,,,,,,FALSE,FALSE,4.469781294,1,,,26/03/2020,,,-1,2,FALSE,71,7,94,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-e1c2b579-2,DAV-CRI-e1c2b579,CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(N)=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X0981 and X1493, with some modification to try and generate extra contacts",,,"x0981,x1493",,,,,,,FALSE,FALSE,4.556312594,1,,,26/03/2020,,,-1,2,FALSE,71,7,94,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-e1c2b579-3,DAV-CRI-e1c2b579,CCC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X0981 and X1493, with some modification to try and generate extra contacts",,,"x0981,x1493",,,,,,,FALSE,FALSE,4.463897736,1,,,26/03/2020,,,-1,2,FALSE,71,7,94,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-e1c2b579-4,DAV-CRI-e1c2b579,CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CC(N)=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X0981 and X1493, with some modification to try and generate extra contacts",,,"x0981,x1493",,,,,,,FALSE,FALSE,4.551002711,1,,,26/03/2020,,,-1,2,FALSE,71,7,94,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-e1c2b579-5,DAV-CRI-e1c2b579,CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CN,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X0981 and X1493, with some modification to try and generate extra contacts",,,"x0981,x1493",,,,,,,FALSE,FALSE,4.51750732,1,,,26/03/2020,,,-1,2,FALSE,71,7,94,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-e1c2b579-6,DAV-CRI-e1c2b579,CCC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(C)=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X0981 and X1493, with some modification to try and generate extra contacts",,,"x0981,x1493",,,,,,,FALSE,FALSE,4.525980712,1,,,26/03/2020,,,-1,2,FALSE,71,7,94,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-e1c2b579-7,DAV-CRI-e1c2b579,CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(O)CO,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X0981 and X1493, with some modification to try and generate extra contacts",,,"x0981,x1493",,,,,,,FALSE,FALSE,4.571298493,1,,,26/03/2020,,,-1,2,FALSE,71,7,94,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-14a23e73-1,DAV-CRI-14a23e73,CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,David Briggs,FALSE,TRUE,TRUE,TRUE,FALSE,"By eye merging of X0161 and x1382, retaining covalent warhead",0.466,6.331614083,"x0161,x1382",,,,,,,FALSE,FALSE,2.610770194,0.23068601,2,26/03/2020,26/03/2020,17/04/2020,24/06/2020,3,2,FALSE,71,5,63,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-14a23e73-2,DAV-CRI-14a23e73,CC(NC(=O)CCl)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)c(O)c2)c1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye merging of X0161 and x1382, retaining covalent warhead",,,"x0161,x1382",,,,,,,FALSE,FALSE,2.925261999,0.31480205,3,,26/03/2020,,,-1,2,FALSE,71,5,63,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-14a23e73-4,DAV-CRI-14a23e73,Cc1cc(-c2cc(Cl)cc(C(C)NC(=O)CCl)c2)ccc1S(N)(=O)=O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye merging of X0161 and x1382, retaining covalent warhead",,,"x0161,x1382",,,,,,,FALSE,FALSE,2.805246844,0.23040918,2,,26/03/2020,,,-1,2,FALSE,71,5,63,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-14a23e73-5,DAV-CRI-14a23e73,CC(NC(=O)CCl)c1cc(Cl)cc(CC2C=CC(S(N)(=O)=O)=C2)c1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye merging of X0161 and x1382, retaining covalent warhead",,,"x0161,x1382",,,,,,,FALSE,FALSE,3.817537737,1,,,26/03/2020,,,-1,2,FALSE,71,5,63,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-14a23e73-6,DAV-CRI-14a23e73,CC(NC(=O)CCl)c1cc(Cl)cc(C(=O)C2C=CC(S(N)(=O)=O)=C2)c1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye merging of X0161 and x1382, retaining covalent warhead",,,"x0161,x1382",,,,,,,FALSE,FALSE,3.821122916,1,,,26/03/2020,,,-1,2,FALSE,71,5,63,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-de95a6f4-1,DAV-CRI-de95a6f4,NS(=O)(=O)c1ccc(C2CCC(CN3CCN(C(O)CCl)CC3)S2)cc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0161 and x1418, and some variants",,,"x0161,x1418",,,,,,,FALSE,FALSE,3.93063247,1,,,26/03/2020,,,-1,2,FALSE,71,2,54,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-de95a6f4-2,DAV-CRI-de95a6f4,NS(=O)(=O)c1ccc(C2CCC(CN3CCN(C(O)CCl)CC3)S2)cc1O,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0161 and x1418, and some variants",,,"x0161,x1418",,,,,,,FALSE,FALSE,4.187519181,1,,,26/03/2020,,,-1,2,FALSE,71,2,54,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3fe943ba-1,DAV-CRI-3fe943ba,NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,By linking of X0161 and X1392 with some variants. Retains covalent warhead,,,"x0161,x1392",,,,,,,FALSE,FALSE,3.555839506,0.5304998,5,,26/03/2020,,,-1,2,FALSE,71,2,76,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-3fe943ba-2,DAV-CRI-3fe943ba,NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1,,David Briggs,FALSE,TRUE,FALSE,FALSE,FALSE,By linking of X0161 and X1392 with some variants. Retains covalent warhead,,,"x0161,x1392",,,,,,,FALSE,FALSE,3.546106887,0.49126285,4,,26/03/2020,17/04/2020,,-1,2,FALSE,71,2,76,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNI-bdcebb58-1,DAV-UNI-bdcebb58,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,,David Teran,FALSE,FALSE,FALSE,FALSE,FALSE,"There are a study (Friedman and Gordon, 1989) where enalapril was used as inhibitor of ACE and also was studied as possible cure for dog coronavirus. In base of enalapril and fosinopril two other compounds were designed with small changes. On was the addition of a double bound and one with a sulfur atom. These two were designed based in the PDB coordinates 4APH, 6LZG and 3KBH",,,x0072,,,,,,,TRUE,TRUE,3.051026873,0,0,,26/03/2020,,,-1,2,FALSE,4,4,380,67,67,MANUAL_POSSIBLY,8.743529412,9.588229412,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNI-bdcebb58-2,DAV-UNI-bdcebb58,CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,,David Teran,FALSE,TRUE,FALSE,FALSE,FALSE,"There are a study (Friedman and Gordon, 1989) where enalapril was used as inhibitor of ACE and also was studied as possible cure for dog coronavirus. In base of enalapril and fosinopril two other compounds were designed with small changes. On was the addition of a double bound and one with a sulfur atom. These two were designed based in the PDB coordinates 4APH, 6LZG and 3KBH",,,x0072,,,,,,,TRUE,TRUE,4.100363761,0,0,,26/03/2020,31/03/2020,,-1,2,FALSE,4,4,380,67,67,MANUAL_POSSIBLY,8.743529412,9.588229412,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNI-bdcebb58-3,DAV-UNI-bdcebb58,C=C(C)C(OC(=O)CC)OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O,,David Teran,FALSE,FALSE,FALSE,FALSE,FALSE,"There are a study (Friedman and Gordon, 1989) where enalapril was used as inhibitor of ACE and also was studied as possible cure for dog coronavirus. In base of enalapril and fosinopril two other compounds were designed with small changes. On was the addition of a double bound and one with a sulfur atom. These two were designed based in the PDB coordinates 4APH, 6LZG and 3KBH",,,x0072,,,,,,,FALSE,FALSE,4.235727064,1,,,26/03/2020,,,-1,2,FALSE,4,4,380,67,67,MANUAL_POSSIBLY,8.743529412,9.588229412,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNI-bdcebb58-4,DAV-UNI-bdcebb58,C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCS)C(=O)N1CCC[C@H]1C(=O)O,,David Teran,FALSE,FALSE,FALSE,FALSE,FALSE,"There are a study (Friedman and Gordon, 1989) where enalapril was used as inhibitor of ACE and also was studied as possible cure for dog coronavirus. In base of enalapril and fosinopril two other compounds were designed with small changes. On was the addition of a double bound and one with a sulfur atom. These two were designed based in the PDB coordinates 4APH, 6LZG and 3KBH",,,x0072,,,,,,,FALSE,FALSE,3.369187488,0.6035657,5,,26/03/2020,,,-1,2,FALSE,4,4,380,67,67,MANUAL_POSSIBLY,8.743529412,9.588229412,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-1,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.284950175,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-2,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(S(N)(=O)=O)cc4)cccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.339832408,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-3,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.321549359,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-4,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4cccc(S(N)(=O)=O)c4)cccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.379406676,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-5,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)c(O)c4)ccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.473873042,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-6,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(S(N)(=O)=O)c(O)c4)cccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.530724146,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-7,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(O)c(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.465423277,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-8,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3c(-c4ccc(O)c(S(N)(=O)=O)c4)cccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.52227438,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-9,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.327629903,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-f9b12666-10,DAV-CRI-f9b12666,CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye linking of x0749, x0981 and x0161, and variants. Retains covalent warhead. A bit of a monster!.",,,"x0161,x0749,x0981",,,,,,,FALSE,FALSE,4.369966906,1,,,26/03/2020,,,-1,2,FALSE,71,10,112,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-1,BEN-VAN-d8fd1356,CCc1c(F)[nH]c2c(Oc3cc(C)c(Cl)cn3)cc(OC)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,3.050839797,0.3453994,4,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-2,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3nccc(C)c3F)cc(F)c(F)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.865410206,0.2100784,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-3,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3nccc(C)c3F)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.904190254,0.28352496,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-4,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3cc(C)ccn3)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.751233283,0.26490387,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-5,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3cc(Cc4ccn[nH]4)ccn3)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,3.045434246,0.34513167,4,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-6,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.995385725,0.34721386,4,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-7,BEN-VAN-d8fd1356,CCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.812844703,0.28219888,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-8,BEN-VAN-d8fd1356,CCc1c[nH]c2c(Oc3cc(Cc4ccn[nH]4)ccn3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.866321205,0.28021872,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-9,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,3.015521182,0.3076898,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-10,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.802198338,0.20620699,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-11,BEN-VAN-d8fd1356,CCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.831838958,0.17966555,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-12,BEN-VAN-d8fd1356,CNc1c[nH]c2c(Oc3cc(C)c(Br)cn3)c(Cl)c(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,3.074836094,0.27320963,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-13,BEN-VAN-d8fd1356,CCNc1c[nH]c2c(Oc3cc(C)c(Br)cn3)c(Cl)c(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,3.027466456,0.26817766,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-14,BEN-VAN-d8fd1356,CCc1c[nH]c2c(Nc3cc(C)cc(S(N)(=O)=O)n3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.905348189,0.263269,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-15,BEN-VAN-d8fd1356,CCc1c[nH]c2c(Oc3cc(C)cc(S(N)(=O)=O)n3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.928563573,0.30315524,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-16,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(Oc3cc(C)cc(S(N)(=O)=O)n3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.89129739,0.32492208,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-17,BEN-VAN-d8fd1356,CCc1c(F)[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,3.080868544,0.30228785,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-18,BEN-VAN-d8fd1356,CCc1c(F)[nH]c2c(Oc3cc(C)ccn3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.831217545,0.2755122,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-19,BEN-VAN-d8fd1356,Cc1ccnc(Oc2cc(F)cc3c(C(F)(F)F)c[nH]c23)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.704131428,0.24284413,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-20,BEN-VAN-d8fd1356,CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.655431119,0.25627047,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-21,BEN-VAN-d8fd1356,CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.367504995,0.17422386,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-22,BEN-VAN-d8fd1356,CCC(=O)N1CCN(Cc2cc(F)cc3c(CC)c[nH]c23)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.400629004,0.24248372,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-23,BEN-VAN-d8fd1356,CCC(=O)N1CCN(Cc2cc(F)c(Cl)c3c(CC)c[nH]c23)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.677127408,0.2524987,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-24,BEN-VAN-d8fd1356,CC(=O)N1CCN(Cc2cc(F)cc3c(C(F)(F)F)c[nH]c23)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.548459377,0.25919855,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-25,BEN-VAN-d8fd1356,CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.513188866,0.13245529,1,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-26,BEN-VAN-d8fd1356,CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.739485927,0.2190265,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-27,BEN-VAN-d8fd1356,CCCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.487723442,0.18439166,1,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-28,BEN-VAN-d8fd1356,CCCc1c(Cl)[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.724844974,0.26609832,2,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d8fd1356-29,BEN-VAN-d8fd1356,CCCc1c(Cl)[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)c(Cl)c12,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable My favorite molecule from this cluster is n1cc([nH]c1)c1cc(Oc2c3[nH]cc(CCC)c3cc(c2)F)ncc1 It has the best scores, the best score vs. rmsd plot during the redocking, and it has a nice 3 ring structure with good predicted physchem properties. Score vs rmsd plots and docking models available upon request. Below are the specs for each molecule in the order in which they were uploaded. Please contact with questions. Activity Predictions RosettaLigandInterfaceScore: -12. 08 (REU) RS_Score_Raw: 6. 76163 (applicability domain score: 0. 261149) RSCONVOL_Score_Raw: 7. 55545 (applicability domain score: 0. 991973) Property Predictions XLogP: 2. 92427 XLogS: -6. 07145 XdG_Hyd: -7. 45068 MoleculeComplexity: 1. 1981 Additional Properties Weight: 369. 24 Number of rotatable bonds: 4 TPSA: 47. 14 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 517 (REU) RS_Score_Raw: 6. 25753 (applicability domain score: 0. 253287) RSCONVOL_Score_Raw: 7. 32292 (applicability domain score: 0. 991083) Property Predictions XLogP: 2. 44264 XLogS: -5. 5844 XdG_Hyd: -7. 01877 MoleculeComplexity: 1. 17459 Additional Properties Weight: 320. 34 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 14 (REU) RS_Score_Raw: 5. 8494 (applicability domain score: 0. 23836) RSCONVOL_Score_Raw: 7. 37364 (applicability domain score: 0. 991409) Property Predictions XLogP: 2. 60121 XLogS: -6. 06125 XdG_Hyd: -7. 76002 MoleculeComplexity: 1. 17459 Additional Properties Weight: 336. 79 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -12. 577 (REU) RS_Score_Raw: 6. 3585 (applicability domain score: 0. 274693) RSCONVOL_Score_Raw: 7. 22882 (applicability domain score: 0. 988912) Property Predictions XLogP: 2. 70259 XLogS: -5. 87205 XdG_Hyd: -7. 98315 MoleculeComplexity: 1. 17459 Additional Properties Weight: 318. 8 Number of rotatable bonds: 4 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 923 (REU) RS_Score_Raw: 6. 75271 (applicability domain score: 0. 334768) RSCONVOL_Score_Raw: 7. 86814 (applicability domain score: 0. 990137) Property Predictions XLogP: 2. 93912 XLogS: -6. 48271 XdG_Hyd: -9. 37125 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -14. 685 (REU) RS_Score_Raw: 6. 49276 (applicability domain score: 0. 314137) RSCONVOL_Score_Raw: 8. 02826 (applicability domain score: 0. 990116) Property Predictions XLogP: 2. 49958 XLogS: -6. 094 XdG_Hyd: -10. 1356 MoleculeComplexity: 1. 34182 Additional Properties Weight: 384. 87 Number of rotatable bonds: 6 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -16. 807 (REU) RS_Score_Raw: 5. 92524 (applicability domain score: 0. 510346) RSCONVOL_Score_Raw: 7. 64549 (applicability domain score: 0. 989398) Property Predictions XLogP: 2. 24109 XLogS: -5. 1411 XdG_Hyd: -10. 1389 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -15. 13 (REU) RS_Score_Raw: 5. 73459 (applicability domain score: 0. 162697) RSCONVOL_Score_Raw: 7. 50566 (applicability domain score: 0. 990456) Property Predictions XLogP: 2. 72652 XLogS: -5. 57505 XdG_Hyd: -9. 15365 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 03 (REU) RS_Score_Raw: 6. 1949 (applicability domain score: 0. 363197) RSCONVOL_Score_Raw: 8. 08725 (applicability domain score: 0. 990248) Property Predictions XLogP: 2. 7666 XLogS: -6. 32435 XdG_Hyd: -9. 9366 MoleculeComplexity: 1. 26941 Additional Properties Weight: 370. 84 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -19. 111 (REU) RS_Score_Raw: 6. 41268 (applicability domain score: 0. 297015) RSCONVOL_Score_Raw: 7. 7947 (applicability domain score: 0. 98975) Property Predictions XLogP: 2. 6132 XLogS: -5. 65798 XdG_Hyd: -9. 64646 MoleculeComplexity: 1. 26941 Additional Properties Weight: 336. 4 Number of rotatable bonds: 5 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -17. 358 (REU) RS_Score_Raw: 6. 10013 (applicability domain score: 0. 272767) RSCONVOL_Score_Raw: 7. 78822 (applicability domain score: 0. 991126) Property Predictions XLogP: 2. 45304 XLogS: -5. 3031 XdG_Hyd: -9. 57975 MoleculeComplexity: 1. 1981 Additional Properties Weight: 322. 37 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 107 (REU) RS_Score_Raw: 5. 852 (applicability domain score: 0. 219974) RSCONVOL_Score_Raw: 7. 31848 (applicability domain score: 0. 987229) Property Predictions XLogP: 2. 39837 XLogS: -5. 76742 XdG_Hyd: -9. 03968 MoleculeComplexity: 1. 08192 Additional Properties Weight: 384. 65 Number of rotatable bonds: 3 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 513 (REU) RS_Score_Raw: 6. 08363 (applicability domain score: 0. 130782) RSCONVOL_Score_Raw: 7. 44008 (applicability domain score: 0. 990077) Property Predictions XLogP: 2. 51603 XLogS: -6. 15412 XdG_Hyd: -9. 10541 MoleculeComplexity: 1. 15121 Additional Properties Weight: 398. 68 Number of rotatable bonds: 4 TPSA: 49. 94 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 825 (REU) RS_Score_Raw: 5. 3997 (applicability domain score: 0. 109614) RSCONVOL_Score_Raw: 6. 25542 (applicability domain score: 0. 990913) Property Predictions XLogP: 1. 61069 XLogS: -4. 90338 XdG_Hyd: -9. 85901 MoleculeComplexity: 1. 24552 Additional Properties Weight: 348. 44 Number of rotatable bonds: 4 TPSA: 109. 25 Number of hydrogen bond donors: 3 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 078 (REU) RS_Score_Raw: 5. 35897 (applicability domain score: 0. 100965) RSCONVOL_Score_Raw: 6. 61785 (applicability domain score: 0. 992248) Property Predictions XLogP: 1. 41888 XLogS: -4. 8388 XdG_Hyd: -9. 1217 MoleculeComplexity: 1. 22174 Additional Properties Weight: 349. 42 Number of rotatable bonds: 4 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -13. 485 (REU) RS_Score_Raw: 6. 51648 (applicability domain score: 0. 16093) RSCONVOL_Score_Raw: 6. 51444 (applicability domain score: 0. 99109) Property Predictions XLogP: 1. 50913 XLogS: -5. 12318 XdG_Hyd: -8. 84141 MoleculeComplexity: 1. 29343 Additional Properties Weight: 363. 45 Number of rotatable bonds: 5 TPSA: 106. 45 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 6 Activity Predictions RosettaLigandInterfaceScore: -17. 74 (REU) RS_Score_Raw: 6. 08218 (applicability domain score: 0. 340075) RSCONVOL_Score_Raw: 7. 96749 (applicability domain score: 0. 991396) Property Predictions XLogP: 2. 76833 XLogS: -5. 49181 XdG_Hyd: -8. 66977 MoleculeComplexity: 1. 1981 Additional Properties Weight: 340. 36 Number of rotatable bonds: 4 TPSA: 66. 59 Number of hydrogen bond donors: 2 Number of hydrogen bond acceptors: 5 Activity Predictions RosettaLigandInterfaceScore: -13. 288 (REU) RS_Score_Raw: 5. 84308 (applicability domain score: 0. 174595) RSCONVOL_Score_Raw: 7. 21756 (applicability domain score: 0. 985055) Property Predictions XLogP: 2. 86578 XLogS: -5. 00938 XdG_Hyd: -6. 38635 MoleculeComplexity: 1. 10487 Additional Properties Weight: 288. 32 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -8. 697 (REU) RS_Score_Raw: 5. 05539 (applicability domain score: 0. 733867) RSCONVOL_Score_Raw: 7. 6994 (applicability domain score: 0. 981906) Property Predictions XLogP: 2. 26366 XLogS: -5. 21956 XdG_Hyd: -7. 78797 MoleculeComplexity: 1. 03647 Additional Properties Weight: 310. 27 Number of rotatable bonds: 3 TPSA: 37. 91 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 3 Activity Predictions RosettaLigandInterfaceScore: -11. 74 (REU) RS_Score_Raw: 6. 47577 (applicability domain score: 0. 274515) RSCONVOL_Score_Raw: 7. 93543 (applicability domain score: 0. 989631) Property Predictions XLogP: 1. 55144 XLogS: -4. 08766 XdG_Hyd: -9. 6183 MoleculeComplexity: 1. 31757 Additional Properties Weight: 337. 86 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 201 (REU) RS_Score_Raw: 7. 58636 (applicability domain score: 0. 238775) RSCONVOL_Score_Raw: 7. 72868 (applicability domain score: 0. 987181) Property Predictions XLogP: 1. 25889 XLogS: -3. 41582 XdG_Hyd: -9. 99014 MoleculeComplexity: 1. 31757 Additional Properties Weight: 303. 42 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 456 (REU) RS_Score_Raw: 6. 83542 (applicability domain score: 0. 37257) RSCONVOL_Score_Raw: 7. 47309 (applicability domain score: 0. 989646) Property Predictions XLogP: 1. 40228 XLogS: -3. 69536 XdG_Hyd: -9. 45696 MoleculeComplexity: 1. 39067 Additional Properties Weight: 317. 45 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -12. 006 (REU) RS_Score_Raw: 7. 29346 (applicability domain score: 0. 345143) RSCONVOL_Score_Raw: 7. 64988 (applicability domain score: 0. 990919) Property Predictions XLogP: 1. 68045 XLogS: -4. 27702 XdG_Hyd: -9. 29117 MoleculeComplexity: 1. 39067 Additional Properties Weight: 351. 89 Number of rotatable bonds: 4 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -8. 914 (REU) RS_Score_Raw: 6. 3291 (applicability domain score: 0. 492092) RSCONVOL_Score_Raw: 7. 84082 (applicability domain score: 0. 987767) Property Predictions XLogP: 1. 37568 XLogS: -3. 93802 XdG_Hyd: -9. 63418 MoleculeComplexity: 1. 24552 Additional Properties Weight: 343. 36 Number of rotatable bonds: 3 TPSA: 39. 34 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -14. 025 (REU) RS_Score_Raw: 7. 13129 (applicability domain score: 0. 149664) RSCONVOL_Score_Raw: 7. 68397 (applicability domain score: 0. 980278) Property Predictions XLogP: 1. 95163 XLogS: -4. 01976 XdG_Hyd: -8. 72104 MoleculeComplexity: 1. 29343 Additional Properties Weight: 304. 4 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -11. 927 (REU) RS_Score_Raw: 7. 0492 (applicability domain score: 0. 36822) RSCONVOL_Score_Raw: 8. 2017 (applicability domain score: 0. 982755) Property Predictions XLogP: 2. 27683 XLogS: -4. 68786 XdG_Hyd: -8. 7055 MoleculeComplexity: 1. 29343 Additional Properties Weight: 338. 84 Number of rotatable bonds: 3 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 102 (REU) RS_Score_Raw: 7. 36092 (applicability domain score: 0. 303499) RSCONVOL_Score_Raw: 7. 56207 (applicability domain score: 0. 983709) Property Predictions XLogP: 2. 14681 XLogS: -4. 33894 XdG_Hyd: -8. 52068 MoleculeComplexity: 1. 36619 Additional Properties Weight: 318. 43 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -15. 187 (REU) RS_Score_Raw: 7. 89402 (applicability domain score: 0. 262201) RSCONVOL_Score_Raw: 7. 94783 (applicability domain score: 0. 986366) Property Predictions XLogP: 2. 09589 XLogS: -4. 86162 XdG_Hyd: -7. 79618 MoleculeComplexity: 1. 36619 Additional Properties Weight: 352. 87 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4 Activity Predictions RosettaLigandInterfaceScore: -13. 265 (REU) RS_Score_Raw: 7. 82219 (applicability domain score: 0. 429373) RSCONVOL_Score_Raw: 8. 31348 (applicability domain score: 0. 988895) Property Predictions XLogP: 2. 29066 XLogS: -5. 5257 XdG_Hyd: -7. 81457 MoleculeComplexity: 1. 36619 Additional Properties Weight: 387. 31 Number of rotatable bonds: 4 TPSA: 45. 33 Number of hydrogen bond donors: 1 Number of hydrogen bond acceptors: 4",,,"x0104,x0107,x0946,x0995",,,,,,,FALSE,FALSE,2.929839865,0.34758288,3,,26/03/2020,,,-1,2,FALSE,125,29,16565,2233,,DOCKING,40.61914992,19.92479567,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-1,DAV-CRI-1c77f7a9,O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cccnc1,,David Briggs,FALSE,TRUE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,,FALSE,FALSE,3.195192977,0.70813686,,,26/03/2020,17/04/2020,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-2,DAV-CRI-1c77f7a9,O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Nc1cccnc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,,FALSE,FALSE,3.301838157,0.7058895,,,26/03/2020,,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-3,DAV-CRI-1c77f7a9,O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1C#Cc1cccnc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,,FALSE,FALSE,3.42417825,0.83720475,,,26/03/2020,,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-4,DAV-CRI-1c77f7a9,O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,,FALSE,FALSE,3.289558342,0.70708346,,,26/03/2020,,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-5,DAV-CRI-1c77f7a9,Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,,FALSE,FALSE,3.258575436,0.7059046,,,26/03/2020,,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-6,DAV-CRI-1c77f7a9,O=C(Nc1cccnc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,Ugi,FALSE,FALSE,3.188132813,0.5011187,4,,26/03/2020,,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-7,DAV-CRI-1c77f7a9,O=C(Nc1ccncc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,Ugi,FALSE,FALSE,3.197741054,0.50290024,4,,26/03/2020,,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-1c77f7a9-8,DAV-CRI-1c77f7a9,O=C(CCl)N1Cc2ccccc2C(c2ccc(F)cc2)C1Cc1cccnc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of x1392 and x0434, retaining covalent warhead, with variants",,,"x0434,x0759,x0831,x1384,x1392",,,,,,,FALSE,FALSE,3.251298513,0.7070524,,,26/03/2020,,,-1,2,FALSE,71,8,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-1,BEN-DND-362d364a,CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2ccccc2)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,,FALSE,FALSE,2.833634471,0.38511252,3,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-2,BEN-DND-362d364a,CNc1ncccc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,,FALSE,FALSE,3.196895785,0.42063352,4,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-3,BEN-DND-362d364a,CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,,FALSE,FALSE,3.397056156,0.4760728,5,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-4,BEN-DND-362d364a,CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2cc(Cl)cc3cc(C)[nH]c23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,,FALSE,FALSE,3.387401474,0.44318563,4,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-5,BEN-DND-362d364a,CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](N(CCc2ccccc2)C(C)=O)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,,FALSE,FALSE,3.008525916,0.6886173,,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-7,BEN-DND-362d364a,CC(=O)NCCc1cnc2c(CCNS(C)(=O)=O)cc(Cl)cn12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,,FALSE,FALSE,2.755410103,0.17313775,2,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-9,BEN-DND-362d364a,CS(=O)(=O)NCCc1cc(Cl)cc2cc(S(N)(=O)=O)[nH]c12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,,FALSE,FALSE,2.855737851,0.21105224,2,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-10,BEN-DND-362d364a,CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)Nc1cccnc1,,Benjamin Perry,FALSE,TRUE,FALSE,FALSE,TRUE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",x2971,x2971,,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.701585802,0,0,,26/03/2020,31/03/2020,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-11,BEN-DND-362d364a,O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,3-aminopyridine-like,FALSE,FALSE,2.684128183,0.16346024,1,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-362d364a-12,BEN-DND-362d364a,CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye fragment merging approach; 3 discreet clusters of non-covalent binders identified in the active site. Each cluster had >n=2 examples of closeley related hits, giving confidence in the hit. Various designs made to merge the different fragments whilst retaining shape, binding location and orientation. Quite a few compounds comtain chiral centres, I've specifed which enantiomer the design is made around however would suggest syntheszing as racemate in first instance",,,"x0072,x0104,x0107,x0161,x0434,x0689,x0691",,,,,,3-aminopyridine-like,FALSE,FALSE,2.541791441,0.20003052,1,,26/03/2020,,,-1,2,FALSE,270,10,476,72,72,MANUAL,13.76916096,13.20375342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-UNI-23ac02e4-1,AND-UNI-23ac02e4,COC(=O)c1ccc(S(N)(=O)=O)cc1CCCCCCCS(O)(O)N1CCN(C(C)=O)CC1,,Andrew Hutchin,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed by eye, as fragment X_0161 is listed as the highest occupancy, and interacts at both ends of the fragment, this is taken as inspiration, and then linked to site 11. As seemingly the only interactions conserved between all of fragments in site 11 (that I can see) are between the fragment carboxylic acid and the Cys145, so this is maintained. It is tempting to hypothesise that you could form a disulphide to Cys145, but I don't know if that would be practical. I am also assuming that my unimaginative string of carbons is the right length, but it might need another carbon (and could be replaced by something easier to synthesise)",,,x0161,,,,,,,FALSE,FALSE,2.747742584,0.91508543,,,26/03/2020,,,-1,2,FALSE,1,1,643,113,113,MANUAL,13.29152174,10.55467391,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-25b90884-1,DAV-CRI-25b90884,CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X1382 and X0967, retaining covalent warhead, plus variants",,,"x0967,x1382",,,,,,,FALSE,FALSE,3.035413853,0.4714821,4,,26/03/2020,,,-1,2,FALSE,71,4,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-25b90884-2,DAV-CRI-25b90884,CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X1382 and X0967, retaining covalent warhead, plus variants",,,"x0967,x1382",,,,,,,FALSE,FALSE,3.603999699,0.4286359,4,,26/03/2020,,,-1,2,FALSE,71,4,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-25b90884-3,DAV-CRI-25b90884,CC(=O)NC(C#CC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X1382 and X0967, retaining covalent warhead, plus variants",,,"x0967,x1382",,,,,,,FALSE,FALSE,3.545550468,0.5433692,4,,26/03/2020,,,-1,2,FALSE,71,4,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-25b90884-4,DAV-CRI-25b90884,CC(=O)NC(C(=O)NC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye merging of X1382 and X0967, retaining covalent warhead, plus variants",,,"x0967,x1382",,,,,,Ugi,FALSE,FALSE,3.221033178,0.5562539,,,26/03/2020,,,-1,2,FALSE,71,4,78,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GUZ-UNI-cc80d5b0-2,GUZ-UNI-cc80d5b0,C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs/c1=N\N=C\C=C\c1ccco1,,Guzmán Alvarez,FALSE,FALSE,FALSE,FALSE,FALSE,"eye and human inspired, those are some of our compound collection of protease inhibitor of some parasitic enzymes. easy and low cost preparation, and good toxicology profiles. human inspiration and protease inhibition activity in enzymes from human patogen parasites. easy and low cost preparation, good toxicology profiles. protease inhibitor of cruzipain. easy and low cost preparation and good toxicology profiles",,,"x0830,x0104,x0305,x0434",,,,,,,FALSE,FALSE,3.162807416,0.48457664,,,26/03/2020,,,-1,2,FALSE,6,5,841,349,349,MANUAL_POSSIBLY,129.1830286,35.38795714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GUZ-UNI-5a173832-2,GUZ-UNI-5a173832,O=C1/C(=C/c2ccco2)CCC/C1=C\c1ccco1,,Guzmán Alvarez,FALSE,FALSE,FALSE,FALSE,FALSE,"eye and human inspired, those are some of our compound collection of protease inhibitor of some parasitic enzymes. easy and low cost preparation, and good toxicology profiles",,,"x0104,x0305,x0434,x0830",,,,,,,TRUE,TRUE,2.635805262,0,0,,26/03/2020,,,-1,2,FALSE,6,1,175,27,27,MANUAL_POSSIBLY,15.19095238,10.99704762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GUZ-UNI-cc80d5b0-1,GUZ-UNI-cc80d5b0,O=C1/C(=C/C=C/c2ccco2)CCC/C1=C\C=C\c1ccco1,,Guzmán Alvarez,FALSE,FALSE,FALSE,FALSE,FALSE,"eye and human inspired, those are some of our compound collection of protease inhibitor of some parasitic enzymes. easy and low cost preparation, and good toxicology profiles. human inspiration and protease inhibition activity in enzymes from human patogen parasites. easy and low cost preparation, good toxicology profiles",,,"x0830,x0104,x0305,x0434",,,,,,,TRUE,TRUE,3.034077103,0,0,,26/03/2020,,,-1,2,FALSE,6,5,653,271,271,MANUAL_POSSIBLY,99.53529412,31.52446471,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-a8a902d9-1,PET-SGC-a8a902d9,Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1,,Peter Brown,FALSE,TRUE,TRUE,FALSE,TRUE,107/387 COMBO.,,,"x0107,x0387",x11225,x11225,x11225,Aminopyridine-like,,,FALSE,FALSE,2.927345908,0.2389037,2,,26/03/2020,,21/07/2020,3,2,FALSE,50,1,16,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-1,BEN-VAN-5787f7d3,Cc1cc(F)nc(F)c1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.737221956,0.21067397,3,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-2,BEN-VAN-5787f7d3,CCc1cc(Cl)nc(Cl)c1C1=CN(CN2CCCC2=O)[C@H](c2ncc[nH]2)C=C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,4.048116577,0.84633636,,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-3,BEN-VAN-5787f7d3,Cc1c(Cl)cncc1-c1ccc(=O)n(CN2CCCC2=O)c1F,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.943301311,0.16073173,2,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-4,BEN-VAN-5787f7d3,Cc1ccncc1-c1ccc(=O)n(-c2cccc(NC(=O)c3ccco3)c2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.335747716,0.13178444,1,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-5,BEN-VAN-5787f7d3,Cc1ccncc1-c1ccc(=O)n(-c2cccc(C(=O)Nc3ccco3)c2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.523708399,0.17645736,2,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-6,BEN-VAN-5787f7d3,Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(N3CCCC3=O)c2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.535626262,0.13383506,1,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-7,BEN-VAN-5787f7d3,CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(N3CCCC3=O)c2)c1=O,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.649940096,0.24190655,3,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-8,BEN-VAN-5787f7d3,Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.658219138,0.17652243,2,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-9,BEN-VAN-5787f7d3,CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1=O,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.767004853,0.28074113,4,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-10,BEN-VAN-5787f7d3,Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.396919336,0.13089323,1,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-11,BEN-VAN-5787f7d3,CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.443174483,0.21821935,2,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-12,BEN-VAN-5787f7d3,CCOc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.430337459,0.16616218,2,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-13,BEN-VAN-5787f7d3,CCOc1cnc(-c2cnccc2C)cc1-c1cccc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.562518065,0.19443479,3,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-14,BEN-VAN-5787f7d3,CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.691582355,0.19659941,3,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-15,BEN-VAN-5787f7d3,CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.976814246,0.3067531,4,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-16,BEN-VAN-5787f7d3,CCOc1cnc(-c2c(C)cc(F)nc2Cl)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.973141294,0.34572777,4,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-17,BEN-VAN-5787f7d3,CCOc1cnc(-c2cnc(F)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.823886679,0.24441078,3,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-18,BEN-VAN-5787f7d3,CCOc1cnc(-c2c(C)ccnc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.854991835,0.24764764,3,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-19,BEN-VAN-5787f7d3,CCOc1cnc(-c2c(C)cc(Cl)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.956414246,0.30749047,4,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-5787f7d3-20,BEN-VAN-5787f7d3,CCOc1cnc(-c2cnc(Cl)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try any of these compounds, I would highly recommend trying CCc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 and C(C)Oc1c(cc(nc1)c1cnccc1C)c1cccc(N2CCCC2=O)c1 As always, docking score vs. rmsd plots are available upon request. Instead of spamming the unformatted text box again (sorry), I will also just say that we have predicted activities and physchem properties, as well as docked poses of all designs here, available upon request. Feel free to contact with questions",,,"x0107,x1384",,,,,,,FALSE,FALSE,2.787515419,0.24333198,3,,26/03/2020,,,-1,2,FALSE,125,20,3274,471,471,DOCKING,15.6360385,12.87676545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-c429dc17-1,PET-SGC-c429dc17,CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"0107/0540 COMBO. Inspired by: AAR-POS-d2a4d1df-7, MAK-UNK-6435e6c2-8, and AAR-POS-d2a4d1df-12",,,",x0107,x0540",,,,,,,FALSE,FALSE,2.191351929,0.14443442,1,,26/03/2020,,,-1,2,FALSE,50,2,199,81,81,MANUAL_POSSIBLY,21.214,20.77042316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-1,SCO-VAN-260d9628,Cc1ccncc1NC(=O)N1CCN(C)CC1,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merge and link with Cresset Flare (non covalent set). Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0991,x0434,x0072,x0395,x0967,x0678,x0397,x1093",,,,,,,TRUE,TRUE,2.003068505,0.053802848,0,,26/03/2020,,,-1,2,FALSE,8,9,2319,796,,MANUAL_POSSIBLY,293.7379438,57.59782107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-2,SCO-VAN-260d9628,CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment merge and link with Cresset Flare (non covalent set).,,,"x0072,x0397",,,,,,,FALSE,FALSE,3.318071867,0.52891123,4,,26/03/2020,,,-1,2,FALSE,8,9,64,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-3,SCO-VAN-260d9628,NC(=O)C1CCC(c2nncs2)C1c1ccsc1,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment merge and link with Cresset Flare (non covalent set).,,,"x0072,x0397",,,,,,,FALSE,FALSE,4.169063284,0.47381896,3,,26/03/2020,,,-1,2,FALSE,8,9,64,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-4,SCO-VAN-260d9628,CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment merge and link with Cresset Flare (non covalent set).,,,"x0072,x0397",,,,,,,FALSE,FALSE,2.42403717,0.16592704,2,,26/03/2020,,,-1,2,FALSE,8,9,64,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-5,SCO-VAN-260d9628,CC(=O)NCc1c[nH]c2ccc(C#N)cc12,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment merge and link with Cresset Flare (non covalent set).,,,"x0072,x0397",,,,,,,FALSE,FALSE,2.172760783,0.108031765,1,,26/03/2020,,,-1,2,FALSE,8,9,64,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-6,SCO-VAN-260d9628,COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment merge and link with Cresset Flare (non covalent set).,,,"x0072,x0397",,,,,,,FALSE,FALSE,2.520683709,0.27411526,3,,26/03/2020,,,-1,2,FALSE,8,9,64,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-7,SCO-VAN-260d9628,CC(=O)NCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment merge and link with Cresset Flare (non covalent set).,,,"x0072,x0397",,,,,,,FALSE,FALSE,2.748430553,0.27002668,3,,26/03/2020,,,-1,2,FALSE,8,9,64,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-VAN-260d9628-8,SCO-VAN-260d9628,CC(=O)NCc1c[nH]c2c(Cc3nnc(C)o3)cc(F)cc12,,Scott Henderson,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment merge and link with Cresset Flare (non covalent set).,,,"x0072,x0397",,,,,,,FALSE,FALSE,2.728329064,0.31165832,3,,26/03/2020,,,-1,2,FALSE,8,9,64,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-d1e0885a-1,DAV-CRI-d1e0885a,N#Cc1ccsc1CN1CCN(C(=O)CCl)CC1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0305 with X1418 or X1386, retaining covalent warhead, with variants",,,"x0305,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.483405471,0.08536615,1,,26/03/2020,,,-1,2,FALSE,71,6,88,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-d1e0885a-2,DAV-CRI-d1e0885a,CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0305 with X1418 or X1386, retaining covalent warhead, with variants",,,"x0305,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.588163556,0.2407115,3,,26/03/2020,,,-1,2,FALSE,71,6,88,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-d1e0885a-3,DAV-CRI-d1e0885a,N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0305 with X1418 or X1386, retaining covalent warhead, with variants",,,"x0305,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.780913183,0.26780388,3,,26/03/2020,,,-1,2,FALSE,71,6,88,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-d1e0885a-4,DAV-CRI-d1e0885a,CCNc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0305 with X1418 or X1386, retaining covalent warhead, with variants",,,"x0305,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.798742447,0.24755743,3,,26/03/2020,,,-1,2,FALSE,71,6,88,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-d1e0885a-5,DAV-CRI-d1e0885a,N#Cc1csc(NCO)c1CN1CCN(C(=O)CCl)CC1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0305 with X1418 or X1386, retaining covalent warhead, with variants",,,"x0305,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.998514285,0.28666073,4,,26/03/2020,,,-1,2,FALSE,71,6,88,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-CRI-d1e0885a-6,DAV-CRI-d1e0885a,CC(=O)Nc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1,,David Briggs,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye linking of X0305 with X1418 or X1386, retaining covalent warhead, with variants",,,"x0305,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.727880986,0.25036448,3,,26/03/2020,,,-1,2,FALSE,71,6,88,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-a3e47117-1,PET-SGC-a3e47117,Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0107/0874 COMBO.,,,"x0107,x0874",,,,,,3-aminopyridine-like,FALSE,FALSE,3.617105235,0.5229823,3,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-1,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.220466983,0.22991715,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-2,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.364694308,0.2975107,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-3,ALV-UNI-7ff1a6f9,Cc1ccc2c(c1)nc(-c1ccc(F)cc1)n2-c1ccncc1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.010216237,0.08078001,1,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-4,ALV-UNI-7ff1a6f9,Cc1cnc2c(c1)nc(-c1ccc(F)cc1)n2-c1ccncc1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.212235755,0.16974196,1,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-5,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.365797867,0.29792038,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-6,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.647852769,0.30720678,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-7,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.19130533,0.16048665,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-8,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.190269968,0.16042152,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-9,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.528048923,0.16062173,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-10,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.32386882,0.16304342,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-11,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3cccnc3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.324972379,0.16257001,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-12,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.62997119,0.17297332,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-13,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.364050864,0.16061185,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-14,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.41912706,0.16145362,2,,26/03/2020,10/06/2020,21/07/2020,3,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-15,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.440404591,0.1606615,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-16,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.429644672,0.16086777,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-17,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccnn3C)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.462579633,0.16051814,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-18,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.398906207,0.16050647,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-19,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.426537152,0.16061881,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-20,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nc2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.657258654,0.16104455,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-21,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.542326858,0.16907062,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-22,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.530938396,0.16745527,2,,26/03/2020,10/06/2020,21/07/2020,3,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-23,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.541456008,0.2180183,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-24,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3ccnn3C)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.625192221,0.16368252,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-25,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.517930682,0.16366014,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-26,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.487205379,0.16610338,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-27,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.554977286,0.16610725,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-28,ALV-UNI-7ff1a6f9,Cc1cnc2c(-c3cc(C)n[nH]3)c(-c3ccc(F)cc3)nn2c1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.773209703,0.16584706,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-29,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3cccc4[nH]ncc34)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.560208437,0.3179703,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-30,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.566929287,0.30635613,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-31,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3ccc4cn[nH]c4c3)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.577446898,0.31392705,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-32,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3ccnn3C)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.657195717,0.30774674,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-33,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.559374738,0.3002252,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-34,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3ccnc(N)c3)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.52684752,0.35114688,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-35,ALV-UNI-7ff1a6f9,Cc1ccc2c(-c3cnc(N)nc3)c(-c3ccc(F)cc3)nn2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.594619426,0.3511526,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-36,ALV-UNI-7ff1a6f9,Cc1cc(-c2c(-c3ccc(F)cc3)nn3nc(C)ccc23)[nH]n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.8052132,0.34920743,3,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-37,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.310409119,0.16484685,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-38,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.309373757,0.16484189,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-39,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.633048315,0.16837578,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-40,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3ccnn3C)c(-c3ccc(F)cc3)nc2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.583488025,0.17006397,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-41,ALV-UNI-7ff1a6f9,Cc1ccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc2n1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.519814598,0.16787522,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-42,ALV-UNI-7ff1a6f9,Cc1cn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2s1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.366619511,0.1659535,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-43,ALV-UNI-7ff1a6f9,Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1,,Álvaro Lorente Macías,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.365535617,0.16613685,2,,26/03/2020,10/06/2020,21/07/2020,3,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-44,ALV-UNI-7ff1a6f9,Cc1cn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc2s1,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.687538907,0.17526056,2,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-45,ALV-UNI-7ff1a6f9,Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1,,Álvaro Lorente Macías,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.807280695,0,0,,26/03/2020,31/03/2020,09/04/2020,2,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-46,ALV-UNI-7ff1a6f9,O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1,,Álvaro Lorente Macías,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.005814478,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-47,ALV-UNI-7ff1a6f9,COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1,,Álvaro Lorente Macías,FALSE,TRUE,TRUE,FALSE,TRUE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",x2581,x2581,x2581,Aminopyridine-like,5RGY,3-aminopyridine-like,TRUE,TRUE,1.838996674,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALV-UNI-7ff1a6f9-48,ALV-UNI-7ff1a6f9,Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12,,Álvaro Lorente Macías,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds shares similarities with some of the fragments. Compounds are derived from two different cores: - 2,3-aryl-pyrazolopyridines (Similarities with fragments x0395, x1093, x0426). - 2-(naphthalen-2-yl)-N-(pyridin-2-yl)acetamides and derivatives (Similarities with fragments x0434, x0540, x0678, x0830) This is a compound library already synthesised and available for testing. Some of the compounds have shown very selective and potent effects against different human and bacteria proteins. In addition, these structures can be easily synthesized and modified for further optimizations",,,"x0395,x0426,x0434,x0540,x0678,x0830,x1093",,,,,,,FALSE,FALSE,2.241815581,0.08546688,1,,26/03/2020,,,-1,2,FALSE,48,48,602,81,81,MANUAL_POSSIBLY,12.6119759,13.02070337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-83d43576-1,PET-SGC-83d43576,Cc1ccncc1NC(=O)CCc1cc(S(N)(=O)=O)ccc1Br,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0107/0946 COMBO.,,,"x0107,x0946",,,,,,,FALSE,FALSE,2.224541971,0.16542044,2,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-6e7c5dc0-1,PET-SGC-6e7c5dc0,Cc1ccncc1NC(=O)CCCCC(=N)N,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0107/0991 COMBO.,,,"x0107,x0991",,,,,,,FALSE,FALSE,2.185828284,0.12341073,1,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-6016d8e6-1,PET-SGC-6016d8e6,Cc1ccncc1NC(=O)Cc1ccc(N2CCCOCC2)cn1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0107/1077 COMBO.,,,"x0107,x1077",,,,,,3-aminopyridine-like,FALSE,FALSE,2.304063134,0.11091498,1,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AME-NAT-624a42b4-1,AME-NAT-624a42b4,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,,Ameya Bendre,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecule is clemizole (Not newly designed one), I expect it to act as an inhibitor of RNA binding protein from SARS-CoV-2. In preliminary docking studies it has shown good binding to fragment x0072 of the protease. PDB is attached for refrence",,,x0072,,,,,,,TRUE,TRUE,1.829809909,0,0,,26/03/2020,,,-1,2,FALSE,1,1,250,42,42,DOCKING,9.024242424,11.18237576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-6efed59f-1,LIZ-THE-6efed59f,C[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, combined X0161 with PDB 2Q6G's Leu5 (chain D) bound to active site. Replace ester in X0161 with sp3 centre and extend to fill Leu5-occupied pocket in PDB file 2Q6G",,,x0161,,,,,,,FALSE,FALSE,2.13675087,1,,,26/03/2020,,,-1,2,FALSE,13,3,173,32,32,MANUAL_POSSIBLY,9.576666667,15.21255556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-6efed59f-2,LIZ-THE-6efed59f,CC[Si](C)(C)Oc1ccc(S(N)(=O)=O)cc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, combined X0161 with PDB 2Q6G's Leu5 (chain D) bound to active site. Replace ester in X0161 with sp3 centre and extend to fill Leu5-occupied pocket in PDB file 2Q6G",,,x0161,,,,,,,FALSE,FALSE,2.373278146,1,,,26/03/2020,,,-1,2,FALSE,13,3,173,32,32,MANUAL_POSSIBLY,9.576666667,15.21255556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-6efed59f-3,LIZ-THE-6efed59f,COc1ccc(S(N)(=O)=O)cc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, combined X0161 with PDB 2Q6G's Leu5 (chain D) bound to active site. Replace ester in X0161 with sp3 centre and extend to fill Leu5-occupied pocket in PDB file 2Q6G",,,x0161,,,,,,,TRUE,TRUE,1.424336754,1,0,,26/03/2020,,,-1,2,FALSE,13,3,173,32,32,MANUAL_POSSIBLY,9.576666667,15.21255556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-57c545eb-1,LIZ-THE-57c545eb,CCN(CC)c1ccc(S(N)(=O)=O)cc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, extended X0161 into Leu5 (chain D, PDB 2Q6G) binding pocket",,,x0161,,,,,,,TRUE,TRUE,1.849616965,0.028308133,0,,26/03/2020,,,-1,2,FALSE,13,1,69,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUN-DEP-1496052a-1,SUN-DEP-1496052a,CC1=CCC(C(C)(C)O)CC1,,Sunil Kumar Bose,FALSE,FALSE,FALSE,FALSE,FALSE,"Both molecules showed high dock score with COVID-19 protein receptor. Also, Terpinen-4-ol is reported antiviral molecule",,,"x0072,x0104,x0107",,,,,,,TRUE,TRUE,3.214204203,0,0,,26/03/2020,,,-1,2,FALSE,2,2,122,16,16,DOCKING,11.22,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUN-DEP-1496052a-2,SUN-DEP-1496052a,CC1=CCC(O)(C(C)C)CC1,,Sunil Kumar Bose,FALSE,FALSE,FALSE,FALSE,FALSE,"Both molecules showed high dock score with COVID-19 protein receptor. Also, Terpinen-4-ol is reported antiviral molecule",,,"x0072,x0104,x0107",,,,,,,TRUE,TRUE,3.664576617,0,0,,26/03/2020,,,-1,2,FALSE,2,2,122,16,16,DOCKING,11.22,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-7023c732-1,LIZ-THE-7023c732,CNc1ncc(C#N)cc1Oc1ccccc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, linked X0305 with Phenyl sidechain (residue 305 in PDB 5B6O) bound to active site of symmetry mate of SARS-CoV protease",,,x0305,,,,,,,FALSE,FALSE,2.165962029,0.088816285,1,,26/03/2020,,,-1,2,FALSE,13,2,129,22,22,MANUAL,45.04043478,20.32484783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-7023c732-2,LIZ-THE-7023c732,CCNc1ncc(C#N)cc1Oc1ccccc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, linked X0305 with Phenyl sidechain (residue 305 in PDB 5B6O) bound to active site of symmetry mate of SARS-CoV protease",,,x0305,,,,,,,FALSE,FALSE,2.144014834,0.1311467,1,,26/03/2020,,,-1,2,FALSE,13,2,129,22,22,MANUAL,45.04043478,20.32484783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-276eba5a-1,PET-SGC-276eba5a,Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0107/1249 COMBO.,,,"x0107,x1249",,,,,,3-aminopyridine-like,FALSE,FALSE,2.440694393,0.2505277,3,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-d3ff4653-1,LIZ-THE-d3ff4653,COC(=O)c1ccc(S(N)(=O)=O)cc1C,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, combined X0161 and X0305",,,"x0161,x0305",,,,,,,TRUE,TRUE,1.80939229,0.028462319,0,,26/03/2020,,,-1,2,FALSE,13,2,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-d3ff4653-2,LIZ-THE-d3ff4653,COC(=O)c1ccc(S(N)(=O)=O)cc1CN,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, combined X0161 and X0305",,,"x0161,x0305",,,,,,,FALSE,FALSE,2.09076386,0.25216773,2,,26/03/2020,,,-1,2,FALSE,13,2,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-60ec5b32-1,LIZ-THE-60ec5b32,N=C(N)CC[C@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, linked X0874 and X0991",,,"x0874,x0991",,,,,,,FALSE,FALSE,3.997452029,0.53126186,3,,26/03/2020,,,-1,2,FALSE,13,1,32,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-1c3a473d-1,PET-SGC-1c3a473d,CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(F)cc12,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0104/0107 COMBO.,,,"x0104,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,2.526812399,0.23089834,2,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-d0fd10df-1,PET-SGC-d0fd10df,COC(=O)c1cc(S(N)(=O)=O)ccc1CCC(=O)Nc1cnccc1C,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0107/0161 COMBO.,,,"x0107,x0161",,,,,,,FALSE,FALSE,2.224692111,0.1628832,2,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-60d741c6-1,LIZ-THE-60d741c6,CC(=O)C1CNC2CN(CC(N)=O)CC2C1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, linked X1412 and X0874, to combine hydrogen bonding (to protein backbone) potential of both fragments",,,"x0874,x1412",,,,,,,FALSE,FALSE,3.815152519,0.5810428,4,,26/03/2020,,,-1,2,FALSE,13,1,111,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-1,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(Br)c2)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.285160632,0.13498247,1,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-2,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.206895247,0.13232496,1,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-3,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(Cl)c2)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.19323846,0.08888291,1,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-4,BEN-VAN-c986b20b,CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2F)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.278895657,0.16016093,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-5,BEN-VAN-c986b20b,CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2Cl)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.265815917,0.16017687,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-6,BEN-VAN-c986b20b,CCOc1cc(CN2CCN(C(C)=O)CC2)cc(F)c1-c1cc(C)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.432436286,0.24456772,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-7,BEN-VAN-c986b20b,CCOc1cc(CN2CCN(C(C)=O)CC2)cc(Cl)c1-c1cc(C)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.42933001,0.21443218,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-8,BEN-VAN-c986b20b,Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)cc2F)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.418684116,0.13283496,1,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-9,BEN-VAN-c986b20b,Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)c(F)c2F)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.590638713,0.13312224,1,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-10,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.20491199,0.13302675,1,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-11,BEN-VAN-c986b20b,CCOc1cc(CN2CCN(C(C)=O)CC2)cc(F)c1-c1cc(CC)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.495746785,0.25899693,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-13,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2Cl)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.465725961,0.16037695,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-14,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2cc(F)c(-c3cc(C)ncn3)c(F)c2)[C@@H](C)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,3.061734483,0.22956884,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-15,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3ncnc(C)c3C)c(F)c2)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.31207717,0.16269182,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-16,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3cc(C)nc(F)n3)c(F)c2)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.376825742,0.17781533,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-17,BEN-VAN-c986b20b,CC(=O)N1CCN(Cc2ccc(-c3cc(F)nc(C)n3)c(F)c2)CC1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.384803104,0.16045989,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-c986b20b-18,BEN-VAN-c986b20b,Cc1cc(-c2ccc(CN3CCN(C(=O)COC(F)(F)F)CC3)cc2F)ncn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable If you try anything from this cluster, I recommend c1(CN2CCN(C(=O)C)CC2)cc(c(c2cc(ncn2)C)c(F)c1)OCC and Clc1c(c(cc(CN2CCN(C(=O)C)CC2)c1)OCC)c1cc(ncn1)C Again, activity predictions, physchem calculations, and docking score vs. rmsd plots and poses available upon request. Select examples from each of the clusters we submit (BEN-VAN) will be analyzed with MD simulations. Please reach out if you have any questions or would like specific molecules of ours to be simulated. We typically use Amber18 ff14sb +gaff2 forcefields with TIP3P water and HMassRepart 4 fs timestep. Binding free energies are completed in triplicated with MM-PBSA and the interaction entropy (IE). For similar compounds we can do GPU-TI numerically integrated with 12-point Gaussian quadrature",,,"x0692,x0770,x0995",,,,,,,FALSE,FALSE,2.552796545,0.16080163,2,,26/03/2020,,,-1,2,FALSE,125,17,3565,519,,DOCKING,15.30179475,13.26481739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-fedd1f79-1,PET-SGC-fedd1f79,Cc1ccc(OCC(=O)N2CCN(CCCCC(=O)Nc3cnccc3C)CC2)cc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"0107/0354 COMBO 0354 NOT LISTED IN FRAG LIST.",,,x0107,,,,,,,FALSE,FALSE,2.12940984,0.13076554,1,,26/03/2020,,,-1,2,FALSE,50,1,50,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-f118233e-1,LIZ-THE-f118233e,Nc1cnc(OC(=O)N2CCN(C(=O)c3ccsc3)CC2)nc1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, linked X0995 and X1412",,,"x0995,x1412",,,,,,,FALSE,FALSE,2.591531381,0.092533566,1,,26/03/2020,,,-1,2,FALSE,13,1,32,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-01d224dd-1,PET-SGC-01d224dd,Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCCC(F)C2)s1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"0107/0395 COMBO. The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0107,x0104,x0395,x0161",,,,,,3-aminopyridine-like,FALSE,FALSE,3.584026487,0.34569415,2,,26/03/2020,,,-1,2,FALSE,50,2,773,305,305,MANUAL_POSSIBLY,104.0967606,32.40092817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-2e937068-1,PET-SGC-2e937068,Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F,,Peter Brown,FALSE,TRUE,TRUE,FALSE,FALSE,0107/0426 COMBO.,,,"x0107,x0426",,,,,,,FALSE,FALSE,1.856805243,0,0,,26/03/2020,31/03/2020,07/05/2020,2,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-908c18f3-1,PET-SGC-908c18f3,NS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(O)CC1)CCC2,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0387 COMBO.,,,"x0195,x0387",,,,,,,FALSE,FALSE,2.34958569,0.11321298,1,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-8e85e675-1,LIZ-THE-8e85e675,NC(=O)[C@H]1CC[C@@H](CN(Cc2ccoc2)C2CC2)C1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, combined X0397 and X0874",,,"x0397,x0874",,,,,,,FALSE,FALSE,3.37275786,0.2907774,1,,26/03/2020,,,-1,2,FALSE,13,2,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIZ-THE-8e85e675-2,LIZ-THE-8e85e675,CCN(Cc1ccon1)C[C@@H]1CC[C@H](C(N)=O)C1,,Liz Morris,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, combined X0397 and X0874",,,"x0397,x0874",,,,,,,FALSE,FALSE,3.461948023,0.32317704,2,,26/03/2020,,,-1,2,FALSE,13,2,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-f913cec9-1,PET-SGC-f913cec9,NS(=O)(=O)c1ccc2c(c1)N(CCC(CNC(=O)NC1CCCCC1)c1ccncc1)CCC2,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0540 COMBOS.,,,"x0195,x0540",,,,,,,FALSE,FALSE,3.119996879,0.22096391,1,,26/03/2020,,,-1,2,FALSE,50,2,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-f913cec9-2,PET-SGC-f913cec9,NS(=O)(=O)c1ccc2c(c1)N(CCC(Cc1ccncc1)NC(=O)NC1CCCCC1)CCC2,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0540 COMBOS.,,,"x0195,x0540",,,,,,,FALSE,FALSE,3.07401352,0.31739926,2,,26/03/2020,,,-1,2,FALSE,50,2,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-6d15a9f5-1,PAU-UNI-6d15a9f5,Cn1cc(CCCc2ccccc2)c(C(=O)NC[C@@H]2CCCO2)n1,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,By eye followed by docking. Based on x1187 bound at deep site on dimer interface and merging with amino acids 302-306. Pocket is present in apo structure where DMSO is also bound. Binding of fragment causes movement/disordering of the C-terminal residues 301-306 which form part of the dimer interface. Interfering with formation of dimer may affect substrate binding. Fragment x1187 can either be merged with residues 302-306 or grown into the binding pocket of Phe305. X1187 would also lend itself to simple amide coupling chemistry to quickly produce a small library to explore the relevance of this pocket,,,x1086,,,,,,,FALSE,FALSE,2.701787963,0.15224057,1,,26/03/2020,,,-1,2,FALSE,15,7,613,99,99,DOCKING,8.826065155,11.01063861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-6d15a9f5-2,PAU-UNI-6d15a9f5,Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,By eye followed by docking. Based on x1187 bound at deep site on dimer interface and merging with amino acids 302-306. Pocket is present in apo structure where DMSO is also bound. Binding of fragment causes movement/disordering of the C-terminal residues 301-306 which form part of the dimer interface. Interfering with formation of dimer may affect substrate binding. Fragment x1187 can either be merged with residues 302-306 or grown into the binding pocket of Phe305. X1187 would also lend itself to simple amide coupling chemistry to quickly produce a small library to explore the relevance of this pocket,,,x1086,,,,,,,FALSE,FALSE,3.592033075,0.3052966,2,,26/03/2020,,,-1,2,FALSE,15,7,613,99,99,DOCKING,8.826065155,11.01063861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-6d15a9f5-3,PAU-UNI-6d15a9f5,Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,By eye followed by docking. Based on x1187 bound at deep site on dimer interface and merging with amino acids 302-306. Pocket is present in apo structure where DMSO is also bound. Binding of fragment causes movement/disordering of the C-terminal residues 301-306 which form part of the dimer interface. Interfering with formation of dimer may affect substrate binding. Fragment x1187 can either be merged with residues 302-306 or grown into the binding pocket of Phe305. X1187 would also lend itself to simple amide coupling chemistry to quickly produce a small library to explore the relevance of this pocket,,,x1086,,,,,,,FALSE,FALSE,3.124889397,0.35778046,3,,26/03/2020,,,-1,2,FALSE,15,7,613,99,99,DOCKING,8.826065155,11.01063861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-6d15a9f5-4,PAU-UNI-6d15a9f5,CC(C)CC(NC1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)[C@@H](C)O,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,By eye followed by docking. Based on x1187 bound at deep site on dimer interface and merging with amino acids 302-306. Pocket is present in apo structure where DMSO is also bound. Binding of fragment causes movement/disordering of the C-terminal residues 301-306 which form part of the dimer interface. Interfering with formation of dimer may affect substrate binding. Fragment x1187 can either be merged with residues 302-306 or grown into the binding pocket of Phe305. X1187 would also lend itself to simple amide coupling chemistry to quickly produce a small library to explore the relevance of this pocket,,,x1086,,,,,,,FALSE,FALSE,4.555227559,0.9816063,,,26/03/2020,,,-1,2,FALSE,15,7,613,99,99,DOCKING,8.826065155,11.01063861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-6d15a9f5-5,PAU-UNI-6d15a9f5,CC(C)CC(NC1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)[C@@H](C)O,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,By eye followed by docking. Based on x1187 bound at deep site on dimer interface and merging with amino acids 302-306. Pocket is present in apo structure where DMSO is also bound. Binding of fragment causes movement/disordering of the C-terminal residues 301-306 which form part of the dimer interface. Interfering with formation of dimer may affect substrate binding. Fragment x1187 can either be merged with residues 302-306 or grown into the binding pocket of Phe305. X1187 would also lend itself to simple amide coupling chemistry to quickly produce a small library to explore the relevance of this pocket,,,x1086,,,,,,,FALSE,FALSE,4.216523496,0.940841,,,26/03/2020,,,-1,2,FALSE,15,7,613,99,99,DOCKING,8.826065155,11.01063861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-6d15a9f5-6,PAU-UNI-6d15a9f5,CC(C)CC(COC[C@H]1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)[C@@H](C)O,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,By eye followed by docking. Based on x1187 bound at deep site on dimer interface and merging with amino acids 302-306. Pocket is present in apo structure where DMSO is also bound. Binding of fragment causes movement/disordering of the C-terminal residues 301-306 which form part of the dimer interface. Interfering with formation of dimer may affect substrate binding. Fragment x1187 can either be merged with residues 302-306 or grown into the binding pocket of Phe305. X1187 would also lend itself to simple amide coupling chemistry to quickly produce a small library to explore the relevance of this pocket,,,x1086,,,,,,,FALSE,FALSE,4.576528999,0.6063026,4,,26/03/2020,,,-1,2,FALSE,15,7,613,99,99,DOCKING,8.826065155,11.01063861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-6d15a9f5-7,PAU-UNI-6d15a9f5,CC(C)CC(COC[C@H]1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)[C@@H](C)O,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,By eye followed by docking. Based on x1187 bound at deep site on dimer interface and merging with amino acids 302-306. Pocket is present in apo structure where DMSO is also bound. Binding of fragment causes movement/disordering of the C-terminal residues 301-306 which form part of the dimer interface. Interfering with formation of dimer may affect substrate binding. Fragment x1187 can either be merged with residues 302-306 or grown into the binding pocket of Phe305. X1187 would also lend itself to simple amide coupling chemistry to quickly produce a small library to explore the relevance of this pocket,,,x1086,,,,,,,FALSE,FALSE,4.22338222,0.5250316,3,,26/03/2020,,,-1,2,FALSE,15,7,613,99,99,DOCKING,8.826065155,11.01063861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-UNK-e061132b-1,CHR-UNK-e061132b,CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1,,Christian Gampe,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecule is a graft of various non-covalent, active site fragments to engage conserved contacts across the fragments. This molecule is a graft of various non-covalent, active site fragments to engage conserved contacts across the fragments.",,,"x0692,x0195,x0161",,,,,,,FALSE,FALSE,2.569572501,0.29720268,4,,26/03/2020,,,-1,2,FALSE,2,2,503,206,206,MANUAL_POSSIBLY,74.06395122,28.0540122,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-UNI-e165996f-1,HAN-UNI-e165996f,CC(=O)N1CCC2CCc3cc(S(N)(=O)=O)[nH]c3N2C1,,Hans Pfalzgraf,FALSE,FALSE,FALSE,FALSE,FALSE,"I looked on Fragalysis for the atoms commonly found in certain position in the protein and used the fragments listed (+0354 not listed) to build the submission. I tried not making it too flat, to flexible or too lipophilic. Although I have a master's in Organic Chemistry:Drug Discovery, I don't actually have any real-world experience of fragment-based drug design",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,3.797016629,0.9057031,,,26/03/2020,,,-1,2,FALSE,1,1,366,62,62,MANUAL_POSSIBLY,11.67623656,11.28317957,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-KIN-5634a269-1,MAR-KIN-5634a269,CS(O)(O)CCN(Cc1cccc2ccc(CN)cc12)C(O)Cc1cnccc1N,,Martin Rees,FALSE,FALSE,FALSE,FALSE,FALSE,"(A repeat submission of a previous attempted submission; apologies if duplicated) Modelled by eye in PyMoL, based on fragments listed below. Covers active site and aromatic wheel. C11 of fragment x0107 replaced with NH2 for bonding to Asn142. 5 H-bond donors, 7 acceptors, ~400Da",,,"x0072,x0107,x0195,x0434",,,,,,,FALSE,FALSE,3.553795236,0.77358836,,,26/03/2020,,,-1,2,FALSE,2,1,285,44,44,MANUAL_POSSIBLY,9.138333333,13.31761111,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-1,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CN(C)c1cccc(-c2ccn[nH]2)c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.41319267,0.12421803,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-2,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,Ugi,FALSE,FALSE,2.469769144,0.12916763,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-3,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.041773908,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-4,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CNc1ccnc2ccccc12,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,TRUE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,x10019,x10019,x10019,Aminopyridine-like,,,FALSE,FALSE,2.020244992,0,0,,26/03/2020,31/03/2020,20/05/2020,2,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-5,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,Ugi,FALSE,FALSE,2.193295018,0.07789733,0,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-6,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CC(C)(C)NC(=O)c1cccc2[nH]ccc12,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.421017055,0,0,,26/03/2020,31/03/2020,07/05/2020,2,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-7,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.39725083,0.119468234,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-8,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12,,Gabriel Grand,FALSE,TRUE,TRUE,TRUE,TRUE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",99,4.004364805,x0107,x3080,x3080,x3080,Aminopyridine-like,,,FALSE,FALSE,2.243845085,0,0,26/03/2020,26/03/2020,31/03/2020,13/05/2020,2,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-9,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.08098874,0.08398774,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-10,GAB-REV-70cc3ca5,CC(=O)n1cc(N(C)CC(=O)Nc2cnccc2C)c2ccccc21,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.529568599,0.14176196,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-11,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)Cc1nc2ncccc2o1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.436288209,0.17960395,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-12,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CCNc1ccc2[nH]ncc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.270669992,0.13342473,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-13,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,TRUE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,x3108,x3108,x3108,Aminopyridine-like,,Ugi,FALSE,FALSE,2.01492439,0,0,,26/03/2020,31/03/2020,13/05/2020,2,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-14,GAB-REV-70cc3ca5,Cc1cc(C)c2nc(C(=O)NCC(=O)Nc3cnccc3C)sc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,Ugi,FALSE,FALSE,2.372345522,0.20152421,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-15,GAB-REV-70cc3ca5,COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.076496349,0.09002234,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-16,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CN(C)c1c(C(N)=O)[nH]c2ccc(Cl)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.63769872,0.15376452,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-17,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CNc1c[nH]c2ccccc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.150608564,0.08533682,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-18,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,TRUE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,x3366,x3366,x3366,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.21383065,0,0,,26/03/2020,31/03/2020,13/05/2020,2,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-19,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.215807636,0.10785094,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-20,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,3-aminopyridine-like,TRUE,TRUE,1.921066963,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-21,GAB-REV-70cc3ca5,CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,1.891603754,0.08898197,1,,26/03/2020,31/03/2020,24/06/2020,3,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-22,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,,FALSE,FALSE,2.185358522,0,0,,26/03/2020,31/03/2020,01/06/2020,3,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-70cc3ca5-23,GAB-REV-70cc3ca5,Cc1ccncc1NC(=O)Cc1nc2cccc(C)c2o1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 23 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the acetamide methyl position of fragment X0107 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 8. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0107 fragment. An ensemble of scoring functions was used to select a set of 886 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with His41, Met49, and Thr25, as well as some that make buried hydrogen bonds with the Thr25 sidechain and the Cys44 backbone carbonyl These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach * = equal contribution",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.331731313,0.1811228,1,,26/03/2020,,,-1,2,FALSE,66,23,1594,237,237,DOCKING,17.23146944,13.03384337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-481b48b7-1,PET-SGC-481b48b7,NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0874 COMBOS.,,,"x0195,x0874",,,,,,,FALSE,FALSE,3.179285952,0.1982688,1,,26/03/2020,,,-1,2,FALSE,50,2,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-481b48b7-2,PET-SGC-481b48b7,NC(=O)[C@H]1CCC[C@H]1c1csc2cc(S(N)(=O)=O)ccc12,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0874 COMBOS.,,,"x0195,x0874",,,,,,,FALSE,FALSE,3.314480212,0.47078824,4,,26/03/2020,,,-1,2,FALSE,50,2,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-6a1b02a9-1,PET-SGC-6a1b02a9,N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0991 COMBO.,,,"x0195,x0991",,,,,,,FALSE,FALSE,2.438741233,0.09157798,1,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-MED-8431cefe-1,JON-MED-8431cefe,CC(O)C1NC(=O)C(C2CC2)NC(=O)C(c2cncc3[nH]ccc23)NC(=O)C(C(c2ccccc2)C2CCCCC2)NC(=O)C(CCC(=O)O)NC1=O,,Jonathan Turner,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic pentapeptide designed via the modification and linkage of several identified noncovalent fragments in their respective environments using Molecular Operating Environment. Fragments in their bound positions were loaded, and a consensus pharmacophore was generated using a 20% threshold and 1. 5 A tolerance. Fragments from different areas of the active site were modified and linked by peptide bonds, and some replacements were made using information gleaned from the consensus pharmacophore. Ligand atoms were then minimized to a gradient of 0. 1 kcal/mol/A^2",,,"x0395,x0434,x0678,x0967,x1077,x1093",,,,,,,FALSE,FALSE,5.41867326,1,,,26/03/2020,,,-1,2,FALSE,3,1,570,85,85,MANUAL,17.28261905,13.39742857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-1,MIC-SGC-657978c3,O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,,FALSE,FALSE,2.248902011,0.08068471,0,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-2,MIC-SGC-657978c3,O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,,FALSE,FALSE,2.132424456,0.07977299,0,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-3,MIC-SGC-657978c3,O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,,FALSE,FALSE,2.267406717,0.114001,1,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-4,MIC-SGC-657978c3,O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,,FALSE,FALSE,2.154129283,0.092272654,1,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-5,MIC-SGC-657978c3,O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.296841172,0.08916415,1,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-6,MIC-SGC-657978c3,O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,,FALSE,FALSE,2.264576104,0.09063432,1,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-7,MIC-SGC-657978c3,O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.247545335,0.07957998,0,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-SGC-657978c3-8,MIC-SGC-657978c3,O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1,,Micael Rodrigues Cunha,FALSE,FALSE,FALSE,FALSE,FALSE,"The fragments found at sites 2, 10, and 11 were downloaded and opened in PyMOL. Fragments X0107_0, X0434_0 and X1093_0 present a common scaffold of N-(pyridin-3-ylmethyl)acetamide which establishes HB with His163 (sidechain - 3-pyridine) and Glu166 (backbone - carbonyl). The fragment X0397_0 posses a cyclopropylurea that extends towards an open pocket and complements the previous motif. The benzyl/phenyl was inserted aiming to reach the resulting compound to the top of the pocket",,,"x0107,x0397,x0434,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.214399005,0.07992693,0,,26/03/2020,,,-1,2,FALSE,8,8,486,75,75,MANUAL_POSSIBLY,10.43651899,13.01078354,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-IOC-304754b1-1,MIC-IOC-304754b1,CCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C(N2C=CCC=C2)C(=O)N(c2cccc(C)c2)C1=O,,Michael Medvedev,FALSE,FALSE,FALSE,FALSE,FALSE,"These are two out of the 12 compounds, identified as most promising in the recent 687-million virtual screening for the SARS-CoV-2 main protease inhibitors by Fischer et al. [10. 26434/chemrxiv. 11923239]. Along with high affinity to the target active site, they also showed low affinities to 16 off-target proteins. We have additionally assessed affinities of these 12 compounds to the SARS-CoV-2 main protease outer surface because we have recently found, that high affinity to the protein surface can significantly affect ligands activities toward proteins with open active sites [our manuscript is currently under consideration in Chemical Science]. We have found, that these compounds (CP-5 and CP-7 in the original work) have very low affinities to the protein surface, which makes them the best performers using the method we developed for targets with open active sites. We, therefore, expect them to be the most active compound among the 12 identified by Fischer et al. [10. 26434/chemrxiv. 11923239] I did not find how to submit without choosing Fragment ids, nor how to look at more than seven Fragments in the viewer. So I have just selected an arbitrary fragment",,,x0755,,,,,,3-aminopyridine-like,FALSE,FALSE,3.225125252,0.059301537,0,,26/03/2020,,,-1,2,FALSE,2,2,1175,189,189,DOCKING,12.58772727,12.04137273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-IOC-304754b1-2,MIC-IOC-304754b1,CC(=O)N1CCCc2cc(NCc3ccc(F)cc3Cl)ccc21,,Michael Medvedev,FALSE,TRUE,FALSE,FALSE,FALSE,"These are two out of the 12 compounds, identified as most promising in the recent 687-million virtual screening for the SARS-CoV-2 main protease inhibitors by Fischer et al. [10. 26434/chemrxiv. 11923239]. Along with high affinity to the target active site, they also showed low affinities to 16 off-target proteins. We have additionally assessed affinities of these 12 compounds to the SARS-CoV-2 main protease outer surface because we have recently found, that high affinity to the protein surface can significantly affect ligands activities toward proteins with open active sites [our manuscript is currently under consideration in Chemical Science]. We have found, that these compounds (CP-5 and CP-7 in the original work) have very low affinities to the protein surface, which makes them the best performers using the method we developed for targets with open active sites. We, therefore, expect them to be the most active compound among the 12 identified by Fischer et al. [10. 26434/chemrxiv. 11923239] I did not find how to submit without choosing Fragment ids, nor how to look at more than seven Fragments in the viewer. So I have just selected an arbitrary fragment",,,x0755,,,,,,,TRUE,TRUE,2.114439655,0.053666092,0,,26/03/2020,31/03/2020,,-1,2,FALSE,2,2,1175,189,189,DOCKING,12.58772727,12.04137273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-8426c22c-1,SEL-UNI-8426c22c,CC(=O)N(C(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)C1=CNCC=C1C,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye Linking up of pockets 8 and 11.",,,"x0107,x0397,x1374,x1425,x1478",,,,,,3-aminopyridine-like,FALSE,FALSE,4.018387738,0.31566632,3,,26/03/2020,,,-1,2,FALSE,13,4,41,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-8426c22c-2,SEL-UNI-8426c22c,CC(=O)N(C(=O)c1cccnc1Cl)C1=CNCC=C1C,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye Linking up of pockets 8 and 11.",,,"x0107,x0397,x1374,x1425,x1478",,,,,,,FALSE,FALSE,3.313890341,0.19066624,2,,26/03/2020,,,-1,2,FALSE,13,4,41,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-8426c22c-3,SEL-UNI-8426c22c,CC(=O)N(C(=O)NC1CC1)C1=CNCC=C1C,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye Linking up of pockets 8 and 11.",,,"x0107,x0397,x1374,x1425,x1478",,,,,,,FALSE,FALSE,3.472758221,0.17944314,2,,26/03/2020,,,-1,2,FALSE,13,4,41,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-8426c22c-4,SEL-UNI-8426c22c,CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye Linking up of pockets 8 and 11.",,,"x0107,x0397,x1374,x1425,x1478",,,,,,,FALSE,FALSE,2.346638452,0.081852585,0,,26/03/2020,,,-1,2,FALSE,13,4,41,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-2,ALE-HEI-f28a35b5,Cc1nnc(NC(=O)Nc2cnccc2C)s1,,Alexander Minges,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.213048313,0.076813295,0,,26/03/2020,,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-3,ALE-HEI-f28a35b5,Cc1nnc(CC(=O)Nc2cnccc2C)s1,,Alexander Minges,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.308220428,0.08483867,1,,26/03/2020,,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-4,ALE-HEI-f28a35b5,Cc1nnc(NC(=O)Nc2cccnc2)s1,,Alexander Minges,FALSE,TRUE,TRUE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.074645131,0.08242034,1,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-5,ALE-HEI-f28a35b5,Cc1nnc(CC(=O)Nc2cccnc2)s1,,Alexander Minges,FALSE,TRUE,TRUE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.181916703,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-8,ALE-HEI-f28a35b5,O=C(Nc1cccnc1)NC1CCCCC1,,Alexander Minges,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.801338001,0,0,,26/03/2020,,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-9,ALE-HEI-f28a35b5,O=C(CC1CCCCC1)Nc1cccnc1,,Alexander Minges,FALSE,TRUE,TRUE,FALSE,TRUE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O. Non-covalent fragments affinity was estimated through CSM-lig (http://biosig. unimelb. edu. au/csm_lig/). Best scored fragments were used as templates in SeeSAR software and optimized using the Molecule Editor feature, taking into account possible interactions with the receptor pocket. First batch of fragments so we have a Moonshot CID for them.",,,"x0107,x0434,x0967,x0395,x0678,x0991,x1093",x0678,x0678,x0678,Aminopyridine-like,5R84,3-aminopyridine-like,TRUE,TRUE,1.81363751,0,0,,26/03/2020,,16/04/2021,6,2,FALSE,17,22,2887,1031,,MANUAL_POSSIBLY,381.9006995,69.00822414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-10,ALE-HEI-f28a35b5,Cc1ccncc1NC(=O)CCCCC(N)N,,Alexander Minges,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,,FALSE,FALSE,2.256847269,0.3331504,4,,26/03/2020,,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-11,ALE-HEI-f28a35b5,Cc1ccncc1NC(=O)NCCCC(N)N,,Alexander Minges,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,,FALSE,FALSE,2.359971655,0.20297559,2,,26/03/2020,,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-12,ALE-HEI-f28a35b5,Cc1ccncc1NC(=O)CCCBr,,Alexander Minges,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,,FALSE,FALSE,2.105020231,0.08344293,1,,26/03/2020,31/03/2020,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-13,ALE-HEI-f28a35b5,Cc1ccncc1NC(=O)NCCBr,,Alexander Minges,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,,FALSE,FALSE,2.256532657,0.0860899,1,,26/03/2020,31/03/2020,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-14,ALE-HEI-f28a35b5,O=C(CCCBr)Nc1cccnc1,,Alexander Minges,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,,FALSE,FALSE,1.949122078,0.08465905,1,,26/03/2020,31/03/2020,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-15,ALE-HEI-f28a35b5,O=C(NCCBr)Nc1cccnc1,,Alexander Minges,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,,FALSE,FALSE,2.098926236,0.08570585,1,,26/03/2020,,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-HEI-f28a35b5-16,ALE-HEI-f28a35b5,CN1CCN(C(=O)Nc2cccnc2)CC1,,Alexander Minges,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were chosen and merged based on visual inspection. Three-dimensional models were obtained and energy-minimised using RDkit and used for docking with smina (AutoDock vina-derived software, vinardo scoring function). See notes section for SMILE strings ranked by binding affinity according to docking Molecules ranked by affinity in docking (descending): -7. 8 kcal/mol: C(CCCC(N)N)C(NC1C(C)=CC=NC=1)=O N(C(=O)NC1C=NC=CC=1C)CCCC(N)N -6. 7 kcal/mol: C1(CCCCC1)CC(=O)NC1C=NC=CC=1C -5. 9 kcal/mol: N1=CC=C(C)C(NC(=O)NC2=CC=CC=C2)=C1 -5. 8 kcal/mol: CC1SC(CC(NC2C(C)=CC=NC=2)=O)=NN=1 CC1=NN=C(CC(=O)NC2C=NC=CC=2)S1 N(C(=O)NC1C=NC=CC=1)CCBr -5. 7 kcal/mol: C1(CCCCC1)NC(NC1C(C)=CC=NC=1)=O C(C(=O)NC1C=NC=CC=1)CCBr CC1=NN=C(NC(=O)NC2C=NC=CC=2C)S1 -5. 6 kcal/mol: C1(CCCCC1)NC(=O)NC1C=NC=CC=1 C1(CCCCC1)CC(NC1C=CC=NC=1)=O -5. 4 kcal/mol: N(CCBr)C(NC1C(C)=CC=NC=1)=O -5. 3 kcal/mol: CC1SC(NC(NC2C=CC=NC=2)=O)=NN=1 -5. 1 kcal/mol: N1(CCN(C)CC1)C(=O)NC1C=NC=CC=1C -4. 9 kcal/mol: C(CCBr)C(NC1C(C)=CC=NC=1)=O -4. 6 kcal/mol: N1(CCN(C)CC1)C(NC1C=CC=NC=1)=O",,,"x0107,x0395,x0434,x0678,x0967,x0991,x1093",,,,,,,TRUE,TRUE,1.852399311,0.052958805,0,,26/03/2020,,,-1,2,FALSE,17,22,1092,252,252,DOCKING,43.88593583,24.0495254,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-2e0d2e88-1,STE-KUL-2e0d2e88,O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1,,Steven Verhelst,FALSE,TRUE,TRUE,FALSE,FALSE,"We covalently docked all covalent fragments that were crystallized and focused on those that gave a reasonable overlap of the docked structure with the crystallized one. Most of these were piperazines with a CH2-aryl substituent. We suspect this CH2 gives the necessary flexibility to reach the S2 pocket. In the current design, we focused on ease of synthesis while adding more substituents to reach the S2 specificity pocket. Structures are currently being covalently docked to evaluate this",,,"x0692,x0749,x0770,x0830,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,1.821999005,0.08646725,1,,26/03/2020,31/03/2020,20/05/2020,2,2,FALSE,12,7,495,77,77,DOCKING,12.46901145,10.76552833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-2e0d2e88-2,STE-KUL-2e0d2e88,O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12,CC(N1CCN(CCNC(c2cccc3ccccc23)=O)CC1)=O,Steven Verhelst,FALSE,TRUE,TRUE,FALSE,TRUE,"We covalently docked all covalent fragments that were crystallized and focused on those that gave a reasonable overlap of the docked structure with the crystallized one. Most of these were piperazines with a CH2-aryl substituent. We suspect this CH2 gives the necessary flexibility to reach the S2 pocket. In the current design, we focused on ease of synthesis while adding more substituents to reach the S2 specificity pocket. Structures are currently being covalently docked to evaluate this",,,"x0692,x0749,x0770,x0830,x1386,x1418",x10150,x10150,,Chloroacetamide,,piperazine-chloroacetamide,FALSE,FALSE,1.977801236,0.09886225,1,,26/03/2020,31/03/2020,26/05/2020,2,2,FALSE,12,7,495,77,77,DOCKING,12.46901145,10.76552833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-2e0d2e88-3,STE-KUL-2e0d2e88,O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1,,Steven Verhelst,FALSE,TRUE,FALSE,FALSE,FALSE,"We covalently docked all covalent fragments that were crystallized and focused on those that gave a reasonable overlap of the docked structure with the crystallized one. Most of these were piperazines with a CH2-aryl substituent. We suspect this CH2 gives the necessary flexibility to reach the S2 pocket. In the current design, we focused on ease of synthesis while adding more substituents to reach the S2 specificity pocket. Structures are currently being covalently docked to evaluate this",,,"x0692,x0749,x0770,x0830,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.042942082,0.088984646,1,,26/03/2020,31/03/2020,,-1,2,FALSE,12,7,495,77,77,DOCKING,12.46901145,10.76552833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-2e0d2e88-4,STE-KUL-2e0d2e88,O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1,,Steven Verhelst,FALSE,FALSE,FALSE,FALSE,FALSE,"We covalently docked all covalent fragments that were crystallized and focused on those that gave a reasonable overlap of the docked structure with the crystallized one. Most of these were piperazines with a CH2-aryl substituent. We suspect this CH2 gives the necessary flexibility to reach the S2 pocket. In the current design, we focused on ease of synthesis while adding more substituents to reach the S2 specificity pocket. Structures are currently being covalently docked to evaluate this",,,"x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.738516931,0.20041603,1,,26/03/2020,,,-1,2,FALSE,12,7,495,77,77,DOCKING,12.46901145,10.76552833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-2e0d2e88-5,STE-KUL-2e0d2e88,O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1,,Steven Verhelst,FALSE,FALSE,FALSE,FALSE,FALSE,"We covalently docked all covalent fragments that were crystallized and focused on those that gave a reasonable overlap of the docked structure with the crystallized one. Most of these were piperazines with a CH2-aryl substituent. We suspect this CH2 gives the necessary flexibility to reach the S2 pocket. In the current design, we focused on ease of synthesis while adding more substituents to reach the S2 specificity pocket. Structures are currently being covalently docked to evaluate this",,,"x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.797822033,0.201541,1,,26/03/2020,,,-1,2,FALSE,12,7,495,77,77,DOCKING,12.46901145,10.76552833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-2e0d2e88-6,STE-KUL-2e0d2e88,O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1,,Steven Verhelst,FALSE,FALSE,FALSE,FALSE,FALSE,"We covalently docked all covalent fragments that were crystallized and focused on those that gave a reasonable overlap of the docked structure with the crystallized one. Most of these were piperazines with a CH2-aryl substituent. We suspect this CH2 gives the necessary flexibility to reach the S2 pocket. In the current design, we focused on ease of synthesis while adding more substituents to reach the S2 specificity pocket. Structures are currently being covalently docked to evaluate this",,,"x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.863427963,0.20132303,1,,26/03/2020,,,-1,2,FALSE,12,7,495,77,77,DOCKING,12.46901145,10.76552833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-2e0d2e88-7,STE-KUL-2e0d2e88,O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1,,Steven Verhelst,FALSE,FALSE,FALSE,FALSE,FALSE,"We covalently docked all covalent fragments that were crystallized and focused on those that gave a reasonable overlap of the docked structure with the crystallized one. Most of these were piperazines with a CH2-aryl substituent. We suspect this CH2 gives the necessary flexibility to reach the S2 pocket. In the current design, we focused on ease of synthesis while adding more substituents to reach the S2 specificity pocket. Structures are currently being covalently docked to evaluate this",,,"x0692,x0749,x0770,x0830,x1386,x1418",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.15540246,0.08258729,1,,26/03/2020,,,-1,2,FALSE,12,7,495,77,77,DOCKING,12.46901145,10.76552833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-1,JOH-UNI-9dc98897,N#Cc1ncc(N2CCCOCC2)cc1F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.548614027,0.08100342,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-2,JOH-UNI-9dc98897,N#Cc1ncc(N2CCCOCC2)cc1C(F)(F)F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.587652137,0.080972075,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-3,JOH-UNI-9dc98897,N#Cc1cc(F)c(N2CCCOCC2)cn1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.589430081,0.08918101,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-4,JOH-UNI-9dc98897,N#Cc1ncc(N2CCCOCC2)cc1C(F)F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.755903209,0.17014542,2,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-5,JOH-UNI-9dc98897,N#Cc1ccc(N2CCCOCC2)c(C(F)F)n1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.815189182,0.16121285,2,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-6,JOH-UNI-9dc98897,N#Cc1ncc(N2CCCOCC2)cc1Cl,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.492055499,0.08294324,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-7,JOH-UNI-9dc98897,N#Cc1cc(C(F)(F)F)c(N2CCCOCC2)cn1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.667583631,0.08280755,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-8,JOH-UNI-9dc98897,N#Cc1cc(C(F)F)c(N2CCCOCC2)cn1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.80645796,0.17538916,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-9,JOH-UNI-9dc98897,N#Cc1ccc(N2CCCOCC2)c(Cl)n1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.634469211,0.08195366,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9dc98897-10,JOH-UNI-9dc98897,N#Cc1ccc(N2CCCOCC2)c(C(F)(F)F)n1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"adds to earlier series and also looks to target nearby Cys by either covalent or non covalent attachment- see Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. Bauer, M. R. , Jones, R. , Baud, M. G. J. , Wilcken, R. ; Boeckler, F. M. , Fersht, A. R. , Joerger, A. C. *, Spencer, J. * ACS Chem. Biol. 2016, 11, 2265−2274",,,x1077,,,,,,,FALSE,FALSE,2.719524996,0.08180527,1,,26/03/2020,,,-1,2,FALSE,251,10,379,63,63,MANUAL_POSSIBLY,7.355567766,15.82150366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALB-THE-e2bfce8e-1,ALB-THE-e2bfce8e,NS(=O)(=O)c1cc2c(cc1Cl)NCN(CCC(=O)Nc1cccnc1)S2(=O)=O,,Albert Antolin,FALSE,FALSE,FALSE,FALSE,FALSE,"Analysing the non-covalent fragments I see two main hotspots: one is a benzenesulfonamide and the other is a pyridine. This made me immediately think of benzenesulfonamide drugs as there are a few of those. Among them, Hydrochlorothiazide seems to both nicely fulfil the benzensulfonamide pharmacophore as the N of the secondary sulfonamide also so-localizes with the tertiary amine of a few other fragments (e. g. x0354). So, on the one side, you could potentially cocrystalize Hydrochlorothiazide alone and explore it for repurposing. On the other hand, as the compound is commercial, you could use it as a scaffold. I have used it as a scaffold in the molecule I sketched and explored whether I could add a pyridine with a linker to reach the pyridine hotspot. I think the linker I used would be the ideal length but you could explore several other linkers as well. I believe it should be possible to derivatize the sulfonamide but it's true that this could be challenging given there is another sulfonamide in the structure that could cross-react. I hope this helps, thank you so much for this initiative!.",,,"x0161,x0195,x0426,x0434,x0678,x0946,x0995",,,,,,,FALSE,FALSE,2.983689663,0.09210622,1,,26/03/2020,,,-1,2,FALSE,1,1,1117,187,187,MANUAL,10.93816399,9.612143494,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-MED-9b53ef5c-1,JON-MED-9b53ef5c,N=C(N)NCCC[C@@H]1NC(=O)[C@H](C2CC2)NC(=O)[C@@H](c2cncc3[nH]ccc23)NC(=O)[C@H](C(c2ccccc2)C2CCCCC2)NC(=O)CNC1=O,,Jonathan Turner,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic pentapeptide designed via the modification and linkage of several identified noncovalent fragments in their respective environments using Molecular Operating Environment. Fragments in their bound positions were loaded, and a consensus pharmacophore was generated using a 20% threshold and 1. 5 A tolerance. Fragments from different areas of the active site were modified and linked by peptide bonds, and some replacements were made using information gleaned from the consensus pharmacophore, as well as active site topology and electrostatics. Ligand atoms were then minimized to a gradient of 0. 1 kcal/mol/A^2 Uploaded pdb model is of glycine variant",,,"x0395,x0434,x0678,x0967,x1077,x1093",,,,,,,FALSE,FALSE,5.287341013,1,,,26/03/2020,,,-1,2,FALSE,3,2,657,100,100,MANUAL,16.59755102,13.3911898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-MED-9b53ef5c-2,JON-MED-9b53ef5c,C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C2CC2)NC(=O)[C@@H](c2cncc3[nH]ccc23)NC(=O)[C@H](C(c2ccccc2)C2CCCCC2)NC1=O,,Jonathan Turner,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic pentapeptide designed via the modification and linkage of several identified noncovalent fragments in their respective environments using Molecular Operating Environment. Fragments in their bound positions were loaded, and a consensus pharmacophore was generated using a 20% threshold and 1. 5 A tolerance. Fragments from different areas of the active site were modified and linked by peptide bonds, and some replacements were made using information gleaned from the consensus pharmacophore, as well as active site topology and electrostatics. Ligand atoms were then minimized to a gradient of 0. 1 kcal/mol/A^2 Uploaded pdb model is of glycine variant",,,"x0395,x0434,x0678,x0967,x1077,x1093",,,,,,,FALSE,FALSE,5.395447039,1,,,26/03/2020,,,-1,2,FALSE,3,2,657,100,100,MANUAL,16.59755102,13.3911898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-CRI-b80b8c24-1,MAT-CRI-b80b8c24,CC1=CN=CC1CN(C)C(=O)N1CCN(c2ccccc2N(O)O)CC1,,Matthew Cottee,FALSE,FALSE,FALSE,FALSE,FALSE,"Active site ligands targetted. Compounds were grouped according to shared ""popular"" features by eye. Then attempted joining of compounds from different groups, or compounds with anchors in different/multiple pockets",,,"x0107,x0397,x0434,x0678,x0734,x0771",,,,,,,FALSE,FALSE,3.75633804,0.80085534,,,26/03/2020,,,-1,2,FALSE,5,2,217,30,30,MANUAL_POSSIBLY,9.329393939,11.83785758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-CRI-b80b8c24-2,MAT-CRI-b80b8c24,CC1CNCC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(C2CCCCC2N([O])O)CC1,,Matthew Cottee,FALSE,FALSE,FALSE,FALSE,FALSE,"Active site ligands targetted. Compounds were grouped according to shared ""popular"" features by eye. Then attempted joining of compounds from different groups, or compounds with anchors in different/multiple pockets",,,"x0107,x0397,x0434,x0678,x0734,x0771",,,,,,,FALSE,FALSE,4.591006004,0.9419677,,,26/03/2020,,,-1,2,FALSE,5,2,217,30,30,MANUAL_POSSIBLY,9.329393939,11.83785758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-1,BAR-COM-4e090d3a,Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.738229092,0.08862181,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-2,BAR-COM-4e090d3a,Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.612735222,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-3,BAR-COM-4e090d3a,Cc1ccccc1CNc1ccccc1NC(=O)C(O)c1cccnc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.518688868,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-4,BAR-COM-4e090d3a,CC1CN(Cc2ccccc2NC(=O)NCc2cnsc2)CC(C)O1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.321515281,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-5,BAR-COM-4e090d3a,Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.432005805,0.0974104,1,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-6,BAR-COM-4e090d3a,Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C,,Bart Lenselink,FALSE,TRUE,TRUE,TRUE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",35.7,4.447331784,x0434,,,,,,,TRUE,TRUE,2.948229624,0,0,26/03/2020,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-7,BAR-COM-4e090d3a,CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,Ugi,TRUE,TRUE,3.007647227,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-8,BAR-COM-4e090d3a,Cc1cccc(-c2nnnn2C2CC2C)c1NC(=O)CCc1cccnc1,,Bart Lenselink,FALSE,TRUE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.227706241,0.21766683,1,,26/03/2020,31/03/2020,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-9,BAR-COM-4e090d3a,Cc1noc(C)c1COc1ccccc1C(=O)NC(C)c1nnc2ncccn12,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.968871607,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-10,BAR-COM-4e090d3a,O=C(NCCNc1cccnn1)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.340727788,0.05461351,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-11,BAR-COM-4e090d3a,O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,1.957763502,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-12,BAR-COM-4e090d3a,Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.155570304,0,0,,26/03/2020,29/04/2020,20/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-13,BAR-COM-4e090d3a,O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1ccnnc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.352514128,0.08569166,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-14,BAR-COM-4e090d3a,N#Cc1cnn(-c2ccccc2NC(=O)Cc2ccn[nH]2)c1N,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.635568444,0.054600827,0,,26/03/2020,31/03/2020,20/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-15,BAR-COM-4e090d3a,O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,1.923975846,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-16,BAR-COM-4e090d3a,CCc1nnnn1-c1ccccc1NC(=O)C1(c2cncc(Br)c2)CC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.682397889,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-17,BAR-COM-4e090d3a,CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1,,Bart Lenselink,FALSE,TRUE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.979842105,0.16465627,0,,26/03/2020,31/03/2020,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-18,BAR-COM-4e090d3a,CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.351938056,0.20495003,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-19,BAR-COM-4e090d3a,O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.561637445,0.12339887,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-20,BAR-COM-4e090d3a,CC(C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.725969595,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-21,BAR-COM-4e090d3a,NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.752200886,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-22,BAR-COM-4e090d3a,COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.359778646,0.05416815,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-23,BAR-COM-4e090d3a,O=C(NCc1cccnn1)Nc1cccc(-c2ncc3n2CCCC3)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.633660059,0.05531678,0,,26/03/2020,31/03/2020,26/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-24,BAR-COM-4e090d3a,CN1CCN(C(=O)c2ccccc2NC(=O)C(O)c2cccnc2)CC1,,Bart Lenselink,FALSE,TRUE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.548006365,0.15255764,1,,26/03/2020,31/03/2020,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-25,BAR-COM-4e090d3a,O=C(CCc1cnn[nH]1)NC(CNC(=O)C1CCC1)c1ccccc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.12373123,0.2045195,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-26,BAR-COM-4e090d3a,CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.621818512,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-27,BAR-COM-4e090d3a,CCC(NC(=O)NCc1cnccn1)c1ccccc1OCC(=O)N1CCCC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.792921289,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-28,BAR-COM-4e090d3a,CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.321461435,0.20003784,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-29,BAR-COM-4e090d3a,O=C(NCc1cccnn1)NC(Cc1ccccc1)c1cccs1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.714857868,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-30,BAR-COM-4e090d3a,O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546. Included in early rounds for synthesis. Fragments of use are unknown",,,x0434,,,,,,,TRUE,TRUE,3.23408764,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,3955,1071,,MANUAL_POSSIBLY,257.2562591,53.17992416,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-31,BAR-COM-4e090d3a,CCC(NC(=O)C(C)n1cncn1)c1ccccc1OCC(=O)N1CCCC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.105039474,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-32,BAR-COM-4e090d3a,Cc1cncc(N(Cc2ncc[nH]2)C(=O)Cn2c(-c3scnc3C)nc3ccccc32)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.008793008,0.08834263,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-33,BAR-COM-4e090d3a,CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,FALSE,FALSE,3.337154612,0.22209947,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-34,BAR-COM-4e090d3a,O=C(NCC(O)Cn1ccnn1)c1ccccc1OC1CCC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.862168718,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-35,BAR-COM-4e090d3a,O=C(Cc1cccnc1Br)Nc1cccc(OCCn2cncn2)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.382974735,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-36,BAR-COM-4e090d3a,COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.320744572,0,0,,26/03/2020,31/03/2020,07/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-37,BAR-COM-4e090d3a,COc1ccccc1C(NC(=O)Cc1cnnn1C)c1noc(C)n1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.341707503,0.12425409,0,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-38,BAR-COM-4e090d3a,Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.249994127,0,0,,26/03/2020,31/03/2020,07/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-39,BAR-COM-4e090d3a,O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,x2562,x2562,x2562,Aminopyridine-like,5RGU,3-aminopyridine-like,TRUE,TRUE,2.925285769,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-40,BAR-COM-4e090d3a,O=C(NCc1cnn2ccccc12)c1cccnc1OCCO,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,FALSE,FALSE,2.389867442,0,0,,26/03/2020,31/03/2020,13/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-42,BAR-COM-4e090d3a,O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.177846182,0.05468666,0,,26/03/2020,31/03/2020,13/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-43,BAR-COM-4e090d3a,O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.122453024,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-44,BAR-COM-4e090d3a,CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccoc2)C1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.971119626,0.16465092,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-45,BAR-COM-4e090d3a,O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.761211281,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-46,BAR-COM-4e090d3a,Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,FALSE,FALSE,3.340772201,0.20287001,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-47,BAR-COM-4e090d3a,Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,x3305,x3305,x3305,Moonshot - other active site,,,TRUE,TRUE,2.309168558,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-48,BAR-COM-4e090d3a,Cc1ccc(Oc2cccc(NC(=O)NCc3cnnn3C)c2)c(C)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.374313481,0,0,,26/03/2020,29/04/2020,20/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-49,BAR-COM-4e090d3a,N#CCOc1ccccc1C(=O)NCc1cnsc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,x2764,x2764,x2764,Moonshot - other active site,,,TRUE,TRUE,2.540986846,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-50,BAR-COM-4e090d3a,O=C(Cc1ccccc1OC1CCOC1)OCc1cnn[nH]1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.356300511,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-51,BAR-COM-4e090d3a,CCn1c(=O)n(CC(=O)NCc2cnccn2)c2ccccc21,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.217378934,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-52,BAR-COM-4e090d3a,Cn1cncc1CNC(=O)Nc1cccc(OCC(F)F)n1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.715778196,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-53,BAR-COM-4e090d3a,CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,3.362889439,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-54,BAR-COM-4e090d3a,O=C(NCc1cccnn1)Nc1cccc(OCCN2CCOCC2)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.231966952,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-55,BAR-COM-4e090d3a,CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.991805079,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-56,BAR-COM-4e090d3a,O=C(Nc1ccnnc1)NC(Cc1ccccc1)C(=O)N1CCCC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.611005519,0,0,,26/03/2020,31/03/2020,13/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-57,BAR-COM-4e090d3a,O=C(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(O)c1cccnc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,x3298,x3298,x3298,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.553681015,0.15764314,1,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-58,BAR-COM-4e090d3a,O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,FALSE,FALSE,2.258612588,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-59,BAR-COM-4e090d3a,CC(=O)N1CCCC1C(=O)NCC(NC(=O)Cn1cncn1)c1ccccc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,Ugi,FALSE,FALSE,3.105939474,0.287478,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-60,BAR-COM-4e090d3a,O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.240654126,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-61,BAR-COM-4e090d3a,O=C(NCc1ccns1)Nc1cccc(CN2CCCC2=O)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.557899819,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-62,BAR-COM-4e090d3a,CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.53497069,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-63,BAR-COM-4e090d3a,CC1CCCC(OCc2cccc(NC(=O)NC(C)c3ccn[nH]3)c2)C1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,3.372011631,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-64,BAR-COM-4e090d3a,O=C(NCc1cnccn1)c1sc2cccc(F)c2c1COc1ccccc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.31947565,0.055078592,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-65,BAR-COM-4e090d3a,O=C(NCc1ccno1)c1ccccc1OC1CCCCC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,FALSE,FALSE,2.251233653,0.08775518,1,,26/03/2020,31/03/2020,20/05/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-66,BAR-COM-4e090d3a,CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.708740846,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-67,BAR-COM-4e090d3a,O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.642308153,0.20195635,1,,26/03/2020,,,-1,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-68,BAR-COM-4e090d3a,O=C(Nc1cccc(-c2cc[nH]n2)c1)C(O)c1cccnc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.995661524,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-4e090d3a-69,BAR-COM-4e090d3a,O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screen on enamine REAL: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE Poses/data can be found in the drive folder Please contact me in case anything is needed. 68 Enamine IDs: PV-002404434570 PV-002459258314 Z1644866655 PV-002382989128 Z1518784792 PV-002238895725 PV-002109403469 Z3089609880 Z1374382617 Z1232257154 Z2172190193 Z3052559442 PV-001808920825 Z2143174968 PV-002412555578 Z1984028314 Z2311005603 PV-001481037714 Z1613960994 Z2915108704 Z2599591955 Z2229098908 Z2190256476 Z1549127951 PV-001480409345 PV-001857713429 Z3140017128 Z2860362360 Z1884524160 Z2771389038 Z1190447759 PV-002457915896 Z2719990570 Z2305221270 Z1937966465 Z2079085604 Z2629852456 PV-002162835997 PV-002121778426 PV-001847865278 Z1673773262 Z1935637461 Z433322264 Z296475158 PV-001960510925 Z1647177193 PV-001950395335 PV-002530906640 Z2312116536 Z3092563476 Z2167681427 Z2911721571 PV-002225479888 Z890182422 Z2313212158 Z1549140381 Z1670099933 PV-001481110633 Z1931403851 Z2708549355 Z1260022281 Z1243953601 PV-001819549722 PV-001890951694 Z2330806997 PV-001480406703 Z1177593728 Z1693576546",,,x0434,,,,,,,TRUE,TRUE,2.36589039,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,169,69,1905,100,100,DOCKING,18.8847482,21.05614604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAL-WAB-9cbe20c2-1,WAL-WAB-9cbe20c2,CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)NC1=CN=C2C=CC=CC12,,Walter Novak,FALSE,FALSE,FALSE,FALSE,FALSE,I examined several fragments by eye and made linkages that seemed to be the appropriate distances and angles. I opened some rings to accommodate the needed binding geometry,,,"x0072,x0195,x0395,x0678,x1093",,,,,,,FALSE,FALSE,4.305724944,0.9294849,,,26/03/2020,,,-1,2,FALSE,4,2,174,28,28,MANUAL,10.26482759,10.34501034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAL-WAB-9cbe20c2-2,WAL-WAB-9cbe20c2,Cc1nnc(CC(C(=O)NC2=CN=C3C=CC=CC23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1,,Walter Novak,FALSE,FALSE,FALSE,FALSE,FALSE,I examined several fragments by eye and made linkages that seemed to be the appropriate distances and angles. I opened some rings to accommodate the needed binding geometry,,,"x0072,x0195,x0395,x0678,x1093",,,,,,,FALSE,FALSE,4.399520205,0.9427439,,,26/03/2020,,,-1,2,FALSE,4,2,174,28,28,MANUAL,10.26482759,10.34501034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-28609fce-1,STE-UNK-28609fce,Cc1nc(-c2c(C#N)n(-c3cccnc3)c(=O)n2-c2cccc(F)c2)co1,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclization to rigidify initial fragment hit and add exit vector to install nitrile and form hydrogen bond with backbone. Methyloxazole to fill pocket. CF3 could be used instead of CH3, but might complicate synthesis. Fluorination of phenyl ring to address amide bond. Molecule was devised and docked with a trial version of SeeSAR. Attached please find a superposition of the docking pose with the highest ranking with original structure Mpro-x0434 SMILES for CF3 derivative: O=C1N(C2=CC=CC(F)=C2)C(C3=COC(C(F)(F)F)=N3)=C(C#N)N1C4=CN=CC=C4",,,x0434,,,,,,,FALSE,FALSE,2.969564723,0.33654165,3,,26/03/2020,,,-1,2,FALSE,8,1,542,96,96,DOCKING,10.36700685,14.13641927,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-3e0f9c09-1,JAN-LUN-3e0f9c09,O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142. Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142.",,,"x0540,x0434,x0426,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.006757051,0.12154144,1,,26/03/2020,,,-1,2,FALSE,21,14,2921,1163,,MANUAL_POSSIBLY,423.3216014,74.13734484,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-3e0f9c09-2,JAN-LUN-3e0f9c09,NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142. Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142.",,,"x0540,x0434,x0426,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.152265217,0.16369967,2,,26/03/2020,,,-1,2,FALSE,21,14,2921,1163,,MANUAL_POSSIBLY,423.3216014,74.13734484,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-3e0f9c09-3,JAN-LUN-3e0f9c09,CC1CC(O)CC(NC(=O)Nc2cncc(CCCC(N)=O)c2)C1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142.",,,"x0426,x0434,x0540,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,3.424937913,0.47638062,3,,26/03/2020,,,-1,2,FALSE,21,14,736,124,124,MANUAL_POSSIBLY,23.94252841,13.06036506,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-3e0f9c09-4,JAN-LUN-3e0f9c09,O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142. Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142. Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142.",,,"x0540,x0434,x0426,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.091288885,0.13363357,1,,26/03/2020,,,-1,2,FALSE,21,14,4367,1739,,MANUAL_POSSIBLY,634.604381,101.7112321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-3e0f9c09-5,JAN-LUN-3e0f9c09,O=C(O)CCC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142. Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142.",,,"x0540,x0434,x0426,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,4.088359972,1,,,26/03/2020,,,-1,2,FALSE,21,14,2921,1163,,MANUAL_POSSIBLY,423.3216014,74.13734484,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-3e0f9c09-6,JAN-LUN-3e0f9c09,O=C(O)CC1=CC2C(NC(=O)Nc3cccc(O)c3)=CNC2N=C1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142. Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142.",,,"x0540,x0434,x0426,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,4.130802958,1,,,26/03/2020,,,-1,2,FALSE,21,14,2921,1163,,MANUAL_POSSIBLY,423.3216014,74.13734484,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-3e0f9c09-7,JAN-LUN-3e0f9c09,O=C(O)CCC1=CC=NC2NC=C(NC(=O)Nc3cccc(O)c3)C12,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Design by eye Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142. Idea was to find a common scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. Design by eye Scaffold of 19296 close at His 163 combined with 19329/19390 with OH group in ortho position to promote binding to Asn189 Aliphatic chain with carboxyl group inspired by positions of fragment 19294&19289, but without cyclohexyl/phenylgroup and carboxyl group (could maybe be carbonyl) or similar polar groups to allow binding to Glu 166 and/or Asn 142.",,,"x0540,x0434,x0426,x0678,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,4.060106018,0.86150676,,,26/03/2020,,,-1,2,FALSE,21,14,2921,1163,,MANUAL_POSSIBLY,423.3216014,74.13734484,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-1,ALE-UNK-fca05062,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,,Alexander Metz,FALSE,TRUE,TRUE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,3.896832824,0,0,,26/03/2020,31/03/2020,09/04/2020,2,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-2,ALE-UNK-fca05062,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,,Alexander Metz,FALSE,TRUE,TRUE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,4.190241339,0,0,,26/03/2020,31/03/2020,09/04/2020,2,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-3,ALE-UNK-fca05062,Cc1cccc(C)c1OCC(=O)NCCc1ccccc1,,Alexander Metz,FALSE,TRUE,TRUE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,1.646208236,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-4,ALE-UNK-fca05062,O=C(COc1ccccc1)NCCc1ccccc1,,Alexander Metz,FALSE,TRUE,TRUE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,1.378750042,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-5,ALE-UNK-fca05062,CCC(C)NC(=O)COc1c(C)cccc1C,,Alexander Metz,FALSE,FALSE,FALSE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,2.230023164,0,0,,26/03/2020,,,-1,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-6,ALE-UNK-fca05062,CCCC(=O)NC(CC)Cc1ccccc1,,Alexander Metz,FALSE,FALSE,FALSE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,2.155860777,0,0,,26/03/2020,,,-1,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-7,ALE-UNK-fca05062,CCCCCC(C)NC(=O)COc1ccccc1,,Alexander Metz,FALSE,FALSE,FALSE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,2.044844289,0,0,,26/03/2020,,,-1,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-8,ALE-UNK-fca05062,CCCC(C)NC(=O)COc1ccccc1,,Alexander Metz,FALSE,FALSE,FALSE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,2.003386931,0,0,,26/03/2020,,,-1,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-UNK-fca05062-9,ALE-UNK-fca05062,CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1,,Alexander Metz,FALSE,TRUE,TRUE,FALSE,FALSE,"Lopinavir/ritonavir and similar substructures from catalog. The combination lopinavir/ritonavir is currently tested against COVID-19, but ""no benefit was observed with lopinavir–ritonavir treatment beyond standard care"". (doi: 10. 1056/NEJMoa2001282) Reportedly, lopinavir has only mid-micromolar activity against SARS protease, ritonavir above 50 microM. (doi: 10. 12688/f1000research. 22457. 1; doi: 10. 1073/pnas. 0403596101) However, there is no crystal structure of the 2019-nCoV main protease with either of these two drugs that could clarify their potential for optimization against this target. Thus, I suggest lopinavir, ritonavir, and reasonably similar substructures available from catalog for soaking. Procedure in KNIME: 1) search all substructures of lopinavir and ritonavir in MolPort 2) remove all redundant compounds and compounds with similarity < 0. 5 (datawarrior SkelPheres) to either of the queries 3) remove all compounds void of a ring or containing amides (as substructures of amides) Selection not based on or compared to fragment hits; x0072 selected as dummy MolPort-003-848-410 MolPort-000-883-877 MolPort-001-572-165 MolPort-000-418-325 MolPort-002-271-944 MolPort-001-959-578 MolPort-019-079-691 MolPort-001-527-709 MolPort-020-128-938",,,x0072,,,,,,,TRUE,TRUE,2.742757328,0,0,,26/03/2020,31/03/2020,09/04/2020,2,2,FALSE,9,9,1304,165,165,DOCKING,18.26789798,15.38393562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-1,JON-UIO-066ce08b,CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,2.795500926,0.15893714,1,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-2,JON-UIO-066ce08b,NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,3.058626419,0.3307693,3,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-3,JON-UIO-066ce08b,CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1,,Jonas Verhellen,FALSE,TRUE,TRUE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,TRUE,TRUE,1.885884204,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-4,JON-UIO-066ce08b,CC(=O)N1CCN(C(=O)C(F)c2ncccc2Cl)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,2.923593691,0.23628528,1,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-5,JON-UIO-066ce08b,CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,2.105069062,0.08730763,1,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-6,JON-UIO-066ce08b,CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,3.715759885,0.3787177,3,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-7,JON-UIO-066ce08b,C[C@H](NC(=O)[C@@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1,,Jonas Verhellen,FALSE,TRUE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,TRUE,TRUE,2.683875864,0,0,,26/03/2020,31/03/2020,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-8,JON-UIO-066ce08b,N#Cc1c(F)cccc1C(F)C(=O)N1CCN(C(N)=O)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,3.068169505,0.24526519,2,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-9,JON-UIO-066ce08b,Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1,,Jonas Verhellen,FALSE,TRUE,TRUE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,TRUE,TRUE,2.627809026,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-10,JON-UIO-066ce08b,CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,2.988203283,0.32149047,3,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-11,JON-UIO-066ce08b,CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,2.798988067,0.34076923,2,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-12,JON-UIO-066ce08b,N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,4.118841993,0.9493884,,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-13,JON-UIO-066ce08b,CC(=O)NC(c1cc(F)cc(S(N)(=O)=O)c1)C(C)F,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,3.346781356,0.43217394,2,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-14,JON-UIO-066ce08b,C[C@H](NC(=O)C(F)F)c1cccc(F)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,TRUE,TRUE,2.468283882,0.12315023,0,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-15,JON-UIO-066ce08b,CCC(=O)NCc1ccccc1CN1CCN(C(=O)CN2CCN(C(=O)C(F)CC)CC2)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,2.94126349,0.2959283,2,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-066ce08b-16,JON-UIO-066ce08b,Cc1ccccc1CN1CCN(C(=O)N2CCN(C(=O)C(C)F)CC2)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale: Started out from a very broad collection of known anti-viral compounds (HIV-1 protease inhibitors, Ebola drugs, antivirals used to treat herpes,. ) and related structures. Then applied machine learning to this data-set to learn the chemical space of anti-virals and used this model to generate a diverse set of compounds containing partial similarities (shape and properties) to fragment crystal structures X_0689, X_0769, X_0831, X_1382. The final selection of 16 molecules (4 per fragment) was based on a range of factors like synthesis accessibility, molecular weight, diversity, lipophilicity and lack of toxicity Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support",,,"x0689,x0769,x0831,x1382",,,,,,,FALSE,FALSE,2.686432676,0.20069966,1,,26/03/2020,,,-1,2,FALSE,160,16,732,108,108,MANUAL_POSSIBLY,16.52185185,13.16310741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-9d4da90d-1,MAR-UNI-9d4da90d,Cc1cnc(N)c(CNS(C)(=O)=O)c1,,Martin Mcphillie,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merge ideas of fragments X_0305, X_0072 and X_0387. This has been eye in PyMol conserving H-bonding to residues Q189, S46. The three fragments have a common overlapping aromatic ring motif. The 2-aminopyridine motif is commonplace in medicinal chemistry so would seem a good starting point for synthesis. The ideas alter the 3 and 5 positions of the pyridine ring to explore SAR C1=C(CNS(C)(=O)=O)C(N)=NC=C1C, C1C(C#N)=CN=C(N)C=1CNS(=O)(=O)C, C1C(C)=CN=C(NC)C=1CNS(=O)(=O)C, C1C(C)=CN=C(N)C=1CNS(=O)(=O)C(F)(F)F, C1C(C)=CN=C(N)C=1CN1CCC(O)CC1, C1C(CN2CCC(O)CC2)=C(N)N=CC=1C#N",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.390871438,0.13115764,1,,26/03/2020,,,-1,2,FALSE,7,6,590,126,126,MANUAL,11.71677398,17.32274816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-9d4da90d-2,MAR-UNI-9d4da90d,CS(=O)(=O)NCc1cc(C#N)cnc1N,,Martin Mcphillie,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merge ideas of fragments X_0305, X_0072 and X_0387. This has been eye in PyMol conserving H-bonding to residues Q189, S46. The three fragments have a common overlapping aromatic ring motif. The 2-aminopyridine motif is commonplace in medicinal chemistry so would seem a good starting point for synthesis. The ideas alter the 3 and 5 positions of the pyridine ring to explore SAR C1=C(CNS(C)(=O)=O)C(N)=NC=C1C, C1C(C#N)=CN=C(N)C=1CNS(=O)(=O)C, C1C(C)=CN=C(NC)C=1CNS(=O)(=O)C, C1C(C)=CN=C(N)C=1CNS(=O)(=O)C(F)(F)F, C1C(C)=CN=C(N)C=1CN1CCC(O)CC1, C1C(CN2CCC(O)CC2)=C(N)N=CC=1C#N",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.59066658,0.17427158,2,,26/03/2020,,,-1,2,FALSE,7,6,590,126,126,MANUAL,11.71677398,17.32274816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-9d4da90d-3,MAR-UNI-9d4da90d,CNc1ncc(C)cc1CNS(C)(=O)=O,,Martin Mcphillie,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merge ideas of fragments X_0305, X_0072 and X_0387. This has been eye in PyMol conserving H-bonding to residues Q189, S46. The three fragments have a common overlapping aromatic ring motif. The 2-aminopyridine motif is commonplace in medicinal chemistry so would seem a good starting point for synthesis. The ideas alter the 3 and 5 positions of the pyridine ring to explore SAR C1=C(CNS(C)(=O)=O)C(N)=NC=C1C, C1C(C#N)=CN=C(N)C=1CNS(=O)(=O)C, C1C(C)=CN=C(NC)C=1CNS(=O)(=O)C, C1C(C)=CN=C(N)C=1CNS(=O)(=O)C(F)(F)F, C1C(C)=CN=C(N)C=1CN1CCC(O)CC1, C1C(CN2CCC(O)CC2)=C(N)N=CC=1C#N",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.461610042,0.1323132,1,,26/03/2020,,,-1,2,FALSE,7,6,590,126,126,MANUAL,11.71677398,17.32274816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-9d4da90d-4,MAR-UNI-9d4da90d,Cc1cnc(N)c(CNS(=O)(=O)C(F)(F)F)c1,,Martin Mcphillie,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merge ideas of fragments X_0305, X_0072 and X_0387. This has been eye in PyMol conserving H-bonding to residues Q189, S46. The three fragments have a common overlapping aromatic ring motif. The 2-aminopyridine motif is commonplace in medicinal chemistry so would seem a good starting point for synthesis. The ideas alter the 3 and 5 positions of the pyridine ring to explore SAR C1=C(CNS(C)(=O)=O)C(N)=NC=C1C, C1C(C#N)=CN=C(N)C=1CNS(=O)(=O)C, C1C(C)=CN=C(NC)C=1CNS(=O)(=O)C, C1C(C)=CN=C(N)C=1CNS(=O)(=O)C(F)(F)F, C1C(C)=CN=C(N)C=1CN1CCC(O)CC1, C1C(CN2CCC(O)CC2)=C(N)N=CC=1C#N",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.637254344,0.161239,1,,26/03/2020,,,-1,2,FALSE,7,6,590,126,126,MANUAL,11.71677398,17.32274816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-9d4da90d-5,MAR-UNI-9d4da90d,Cc1cnc(N)c(CN2CCC(O)CC2)c1,,Martin Mcphillie,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merge ideas of fragments X_0305, X_0072 and X_0387. This has been eye in PyMol conserving H-bonding to residues Q189, S46. The three fragments have a common overlapping aromatic ring motif. The 2-aminopyridine motif is commonplace in medicinal chemistry so would seem a good starting point for synthesis. The ideas alter the 3 and 5 positions of the pyridine ring to explore SAR C1=C(CNS(C)(=O)=O)C(N)=NC=C1C, C1C(C#N)=CN=C(N)C=1CNS(=O)(=O)C, C1C(C)=CN=C(NC)C=1CNS(=O)(=O)C, C1C(C)=CN=C(N)C=1CNS(=O)(=O)C(F)(F)F, C1C(C)=CN=C(N)C=1CN1CCC(O)CC1, C1C(CN2CCC(O)CC2)=C(N)N=CC=1C#N",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.242656168,0.08768513,0,,26/03/2020,,,-1,2,FALSE,7,6,590,126,126,MANUAL,11.71677398,17.32274816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-9d4da90d-6,MAR-UNI-9d4da90d,N#Cc1cnc(N)c(CN2CCC(O)CC2)c1,,Martin Mcphillie,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merge ideas of fragments X_0305, X_0072 and X_0387. This has been eye in PyMol conserving H-bonding to residues Q189, S46. The three fragments have a common overlapping aromatic ring motif. The 2-aminopyridine motif is commonplace in medicinal chemistry so would seem a good starting point for synthesis. The ideas alter the 3 and 5 positions of the pyridine ring to explore SAR C1=C(CNS(C)(=O)=O)C(N)=NC=C1C, C1C(C#N)=CN=C(N)C=1CNS(=O)(=O)C, C1C(C)=CN=C(NC)C=1CNS(=O)(=O)C, C1C(C)=CN=C(N)C=1CNS(=O)(=O)C(F)(F)F, C1C(C)=CN=C(N)C=1CN1CCC(O)CC1, C1C(CN2CCC(O)CC2)=C(N)N=CC=1C#N",,,"x0072,x0305,x0387",,,,,,,FALSE,FALSE,2.426838697,0.089442484,1,,26/03/2020,,,-1,2,FALSE,7,6,590,126,126,MANUAL,11.71677398,17.32274816,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNI-f08e2453-1,NIC-UNI-f08e2453,CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)c4ccccc4)cc23)CC1,,Nick Bennett,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of X1093,426, 540.",,,"x0426,x0540,x1093",,,,,,,FALSE,FALSE,2.258233603,0.2407095,3,,26/03/2020,,,-1,2,FALSE,4,2,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNI-f08e2453-2,NIC-UNI-f08e2453,CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1,,Nick Bennett,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of X1093,426, 540.",,,"x0426,x0540,x1093",,,,,,,FALSE,FALSE,2.491200823,0.24286786,3,,26/03/2020,,,-1,2,FALSE,4,2,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNI-80385019-1,NIC-UNI-80385019,CN(C(=O)NC1CC1)c1ncc2ccc(NC(=O)c3ccccc3)cc2n1,,Nick Bennett,FALSE,FALSE,FALSE,FALSE,FALSE,"combination of X0107, 397, 426, 995.",,,"x0107,x0397,x0426,x0995",,,,,,3-aminopyridine-like,FALSE,FALSE,2.288037251,0.1640955,2,,26/03/2020,,,-1,2,FALSE,4,1,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNI-0cb6411b-1,NIC-UNI-0cb6411b,O=C(Nc1ccccc1)Nc1c[nH]c2ncc(CNC(=O)c3ccccc3)cc12,,Nick Bennett,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of X0434, 1093 & 426.",,,"x0426,x0434,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.114560849,0.25068873,3,,26/03/2020,,,-1,2,FALSE,4,1,35,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-c18e0037-1,RAI-NOV-c18e0037,O=c1c2ccc(Br)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Design was done by mixture of docking and manual building with energy refinement. Starting from biarylurea structure Mpro-x0434, the idea was to cyclize to rigidify the urea moiety. This can be done in different ways but the best-looking scaffold seems to be a pyrimidine-2,4(1H,3H)-dione scaffold. It keeps the nitrogens and carbonyl of the urea in place with the carbonyl making a hydrogen bond to Glu166 backbone NH as seen in the original fragment; plus it introduces another hydrogen bind with Gly143 NH. This design is the smallest of the submissions. The next step is to annulate the scaffold with another benzene ring resulting in a Phenylquinazoline-2,4-dione (PAQ) scaffold. This scaffold is described in literature in Nakagawa et al. , Bioorganic & Medicinal Chemistry, 16(14) 7046-7054, https://doi. org/10. 1016/j. bmc. 2008. 05. 016 although not with a di-aromatic connection. Introducing a Cl or Br in position 7 on the scaffold leads to a halogen bond with Cys44 C=O backbone. Cl is a weaker halogen bond donor than Br so the 6-F is introduced to tune the halogen bond in the case of Cl (can of course also be done with Br)",,,x0434,,,,,,,FALSE,FALSE,2.16937239,0.16871803,1,,26/03/2020,,,-1,2,FALSE,19,13,1142,198,198,DOCKING,11.97557989,12.1531324,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-c18e0037-2,RAI-NOV-c18e0037,O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cccnc1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Design was done by mixture of docking and manual building with energy refinement. Starting from biarylurea structure Mpro-x0434, the idea was to cyclize to rigidify the urea moiety. This can be done in different ways but the best-looking scaffold seems to be a pyrimidine-2,4(1H,3H)-dione scaffold. It keeps the nitrogens and carbonyl of the urea in place with the carbonyl making a hydrogen bond to Glu166 backbone NH as seen in the original fragment; plus it introduces another hydrogen bind with Gly143 NH. This design is the smallest of the submissions. The next step is to annulate the scaffold with another benzene ring resulting in a Phenylquinazoline-2,4-dione (PAQ) scaffold. This scaffold is described in literature in Nakagawa et al. , Bioorganic & Medicinal Chemistry, 16(14) 7046-7054, https://doi. org/10. 1016/j. bmc. 2008. 05. 016 although not with a di-aromatic connection. Introducing a Cl or Br in position 7 on the scaffold leads to a halogen bond with Cys44 C=O backbone. Cl is a weaker halogen bond donor than Br so the 6-F is introduced to tune the halogen bond in the case of Cl (can of course also be done with Br). by eye, inspired by RAI-NOV-c18-2. by eye, inspired by RAI-NOV-c18-2. by eye, inspired by RAI-NOV-c18-2. by eye, inspired by RAI-NOV-c18-2. by eye, inspired by RAI-NOV-c18-2. by eye, inspired by RAI-NOV-c18-2.",,,"x1418,x0434",,,,,,,FALSE,FALSE,2.26371265,0.25314492,2,,26/03/2020,,,-1,2,FALSE,19,13,2743,1080,,MANUAL_POSSIBLY,387.600835,69.4567233,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-c18e0037-3,RAI-NOV-c18e0037,O=c1c2cc(F)c(Cl)cc2n(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Design was done by mixture of docking and manual building with energy refinement. Starting from biarylurea structure Mpro-x0434, the idea was to cyclize to rigidify the urea moiety. This can be done in different ways but the best-looking scaffold seems to be a pyrimidine-2,4(1H,3H)-dione scaffold. It keeps the nitrogens and carbonyl of the urea in place with the carbonyl making a hydrogen bond to Glu166 backbone NH as seen in the original fragment; plus it introduces another hydrogen bind with Gly143 NH. This design is the smallest of the submissions. The next step is to annulate the scaffold with another benzene ring resulting in a Phenylquinazoline-2,4-dione (PAQ) scaffold. This scaffold is described in literature in Nakagawa et al. , Bioorganic & Medicinal Chemistry, 16(14) 7046-7054, https://doi. org/10. 1016/j. bmc. 2008. 05. 016 although not with a di-aromatic connection. Introducing a Cl or Br in position 7 on the scaffold leads to a halogen bond with Cys44 C=O backbone. Cl is a weaker halogen bond donor than Br so the 6-F is introduced to tune the halogen bond in the case of Cl (can of course also be done with Br)",,,x0434,,,,,,,FALSE,FALSE,2.370033857,0.25286788,2,,26/03/2020,,,-1,2,FALSE,19,13,1142,198,198,DOCKING,11.97557989,12.1531324,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-c18e0037-4,RAI-NOV-c18e0037,O=c1c2ccccc2n(-c2ccccc2)c(=O)n1-c1cccnc1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Design was done by mixture of docking and manual building with energy refinement. Starting from biarylurea structure Mpro-x0434, the idea was to cyclize to rigidify the urea moiety. This can be done in different ways but the best-looking scaffold seems to be a pyrimidine-2,4(1H,3H)-dione scaffold. It keeps the nitrogens and carbonyl of the urea in place with the carbonyl making a hydrogen bond to Glu166 backbone NH as seen in the original fragment; plus it introduces another hydrogen bind with Gly143 NH. This design is the smallest of the submissions. The next step is to annulate the scaffold with another benzene ring resulting in a Phenylquinazoline-2,4-dione (PAQ) scaffold. This scaffold is described in literature in Nakagawa et al. , Bioorganic & Medicinal Chemistry, 16(14) 7046-7054, https://doi. org/10. 1016/j. bmc. 2008. 05. 016 although not with a di-aromatic connection. Introducing a Cl or Br in position 7 on the scaffold leads to a halogen bond with Cys44 C=O backbone. Cl is a weaker halogen bond donor than Br so the 6-F is introduced to tune the halogen bond in the case of Cl (can of course also be done with Br)",,,x0434,,,,,,,FALSE,FALSE,1.989284672,0.08101298,1,,26/03/2020,,,-1,2,FALSE,19,13,1142,198,198,DOCKING,11.97557989,12.1531324,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-c18e0037-5,RAI-NOV-c18e0037,O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Design was done by mixture of docking and manual building with energy refinement. Starting from biarylurea structure Mpro-x0434, the idea was to cyclize to rigidify the urea moiety. This can be done in different ways but the best-looking scaffold seems to be a pyrimidine-2,4(1H,3H)-dione scaffold. It keeps the nitrogens and carbonyl of the urea in place with the carbonyl making a hydrogen bond to Glu166 backbone NH as seen in the original fragment; plus it introduces another hydrogen bind with Gly143 NH. This design is the smallest of the submissions. The next step is to annulate the scaffold with another benzene ring resulting in a Phenylquinazoline-2,4-dione (PAQ) scaffold. This scaffold is described in literature in Nakagawa et al. , Bioorganic & Medicinal Chemistry, 16(14) 7046-7054, https://doi. org/10. 1016/j. bmc. 2008. 05. 016 although not with a di-aromatic connection. Introducing a Cl or Br in position 7 on the scaffold leads to a halogen bond with Cys44 C=O backbone. Cl is a weaker halogen bond donor than Br so the 6-F is introduced to tune the halogen bond in the case of Cl (can of course also be done with Br)",,,x0434,,,,,,,FALSE,FALSE,2.220464698,0.29489648,3,,26/03/2020,,,-1,2,FALSE,19,13,1142,198,198,DOCKING,11.97557989,12.1531324,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-c18e0037-6,RAI-NOV-c18e0037,O=C1N(c2cccnc2)Cc2cc(F)c(Cl)cc2N1c1ccccc1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Design was done by mixture of docking and manual building with energy refinement. Starting from biarylurea structure Mpro-x0434, the idea was to cyclize to rigidify the urea moiety. This can be done in different ways but the best-looking scaffold seems to be a pyrimidine-2,4(1H,3H)-dione scaffold. It keeps the nitrogens and carbonyl of the urea in place with the carbonyl making a hydrogen bond to Glu166 backbone NH as seen in the original fragment; plus it introduces another hydrogen bind with Gly143 NH. This design is the smallest of the submissions. The next step is to annulate the scaffold with another benzene ring resulting in a Phenylquinazoline-2,4-dione (PAQ) scaffold. This scaffold is described in literature in Nakagawa et al. , Bioorganic & Medicinal Chemistry, 16(14) 7046-7054, https://doi. org/10. 1016/j. bmc. 2008. 05. 016 although not with a di-aromatic connection. Introducing a Cl or Br in position 7 on the scaffold leads to a halogen bond with Cys44 C=O backbone. Cl is a weaker halogen bond donor than Br so the 6-F is introduced to tune the halogen bond in the case of Cl (can of course also be done with Br)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.396568544,0.24453825,3,,26/03/2020,,,-1,2,FALSE,19,13,1142,198,198,DOCKING,11.97557989,12.1531324,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-c18e0037-7,RAI-NOV-c18e0037,Cc1c(C)n(-c2ccccc2)c(=O)n(-c2cccnc2)c1=O,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Design was done by mixture of docking and manual building with energy refinement. Starting from biarylurea structure Mpro-x0434, the idea was to cyclize to rigidify the urea moiety. This can be done in different ways but the best-looking scaffold seems to be a pyrimidine-2,4(1H,3H)-dione scaffold. It keeps the nitrogens and carbonyl of the urea in place with the carbonyl making a hydrogen bond to Glu166 backbone NH as seen in the original fragment; plus it introduces another hydrogen bind with Gly143 NH. This design is the smallest of the submissions. The next step is to annulate the scaffold with another benzene ring resulting in a Phenylquinazoline-2,4-dione (PAQ) scaffold. This scaffold is described in literature in Nakagawa et al. , Bioorganic & Medicinal Chemistry, 16(14) 7046-7054, https://doi. org/10. 1016/j. bmc. 2008. 05. 016 although not with a di-aromatic connection. Introducing a Cl or Br in position 7 on the scaffold leads to a halogen bond with Cys44 C=O backbone. Cl is a weaker halogen bond donor than Br so the 6-F is introduced to tune the halogen bond in the case of Cl (can of course also be done with Br)",,,x0434,,,,,,,FALSE,FALSE,2.190209461,0.16097963,2,,26/03/2020,,,-1,2,FALSE,19,13,1142,198,198,DOCKING,11.97557989,12.1531324,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FOC-CAS-e3a94da8-1,FOC-CAS-e3a94da8,O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1,,Focco Vandenakker,FALSE,FALSE,FALSE,FALSE,FALSE,"I combined fragments 0759 and part of fragment 0107. It is a covalent inhibitor, provides ample hydrophobic interactions to drive binding, and provides some specificity via a key hydrogen bond(s) of the pyridine/pyrazine ring with residues H163 and N142, resp. , as well as the trifurcated nature of the compound. Moieties with the pyridine ring dock well in that pockeSt (using GLIDE/Schrodinger) I am a protein crystallographer with also a background in structure-based and fragment-based ligand design",,,"x0107,x0759",,,,,,,FALSE,FALSE,3.43531307,0.740685,,,26/03/2020,,,-1,2,FALSE,2,2,503,79,79,DOCKING,14.58122363,12.53782321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FOC-CAS-e3a94da8-2,FOC-CAS-e3a94da8,O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cnccn1,,Focco Vandenakker,FALSE,FALSE,FALSE,FALSE,FALSE,"I combined fragments 0759 and part of fragment 0107. It is a covalent inhibitor, provides ample hydrophobic interactions to drive binding, and provides some specificity via a key hydrogen bond(s) of the pyridine/pyrazine ring with residues H163 and N142, resp. , as well as the trifurcated nature of the compound. Moieties with the pyridine ring dock well in that pockeSt (using GLIDE/Schrodinger) I am a protein crystallographer with also a background in structure-based and fragment-based ligand design",,,"x0107,x0759",,,,,,,FALSE,FALSE,3.577208053,0.7421852,,,26/03/2020,,,-1,2,FALSE,2,2,503,79,79,DOCKING,14.58122363,12.53782321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-45d1307a-1,CHA-KIN-45d1307a,NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cccnc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 72 is small but has some good contacts - switched CO1 from carbon to nitrogen for better solubility and enhanced H-bond possibilities. Fragment 967 has good shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds - looks nice. Fragment 967 also well positioned for extension into cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, obvious potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Converted X967 compound to ureido and removed propyl-bromide from the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and used for several different chemophore pattern alignments using Pharmit server. Higher value given to low RMSD shift than to calculated score, top 10 hits then extended with the propyl-bromide group and linked to sulphonamide version of fragment 72. linked compounds assessed in Pharmit, best aligned models downloaded and combined with x967 pdb Upload only supports one pdb - contains all 3 above ligands",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.158824049,0.3200452,3,,26/03/2020,,,-1,2,FALSE,33,3,1403,215,215,DOCKING,16.77259136,13.01820764,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-45d1307a-2,CHA-KIN-45d1307a,Cn1cnc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)N(CCCBr)CCNS(N)(=O)=O)n1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 72 is small but has some good contacts - switched CO1 from carbon to nitrogen for better solubility and enhanced H-bond possibilities. Fragment 967 has good shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds - looks nice. Fragment 967 also well positioned for extension into cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, obvious potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Converted X967 compound to ureido and removed propyl-bromide from the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and used for several different chemophore pattern alignments using Pharmit server. Higher value given to low RMSD shift than to calculated score, top 10 hits then extended with the propyl-bromide group and linked to sulphonamide version of fragment 72. linked compounds assessed in Pharmit, best aligned models downloaded and combined with x967 pdb Upload only supports one pdb - contains all 3 above ligands",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.441821208,0.33302423,3,,26/03/2020,,,-1,2,FALSE,33,3,1403,215,215,DOCKING,16.77259136,13.01820764,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-45d1307a-3,CHA-KIN-45d1307a,NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 72 is small but has some good contacts - switched CO1 from carbon to nitrogen for better solubility and enhanced H-bond possibilities. Fragment 967 has good shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds - looks nice. Fragment 967 also well positioned for extension into cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, obvious potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Converted X967 compound to ureido and removed propyl-bromide from the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and used for several different chemophore pattern alignments using Pharmit server. Higher value given to low RMSD shift than to calculated score, top 10 hits then extended with the propyl-bromide group and linked to sulphonamide version of fragment 72. linked compounds assessed in Pharmit, best aligned models downloaded and combined with x967 pdb Upload only supports one pdb - contains all 3 above ligands",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.29933051,0.26252943,3,,26/03/2020,,,-1,2,FALSE,33,3,1403,215,215,DOCKING,16.77259136,13.01820764,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-fc67af9f-1,PET-SGC-fc67af9f,NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Cc1c[nH]c3ncccc13)CCC2,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/1093 COMBO.,,,"x0195,x1093",,,,,,,FALSE,FALSE,2.537754264,0.13225211,1,,26/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-1,ALI-DIA-59c2fdb0,Cc1cc(CN(CCS(=O)(=O)C2CCCCC2)C(=O)N[C@H]2C[C@@H]2CCCCl)no1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.789854013,0.43811083,3,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-2,ALI-DIA-59c2fdb0,C=COCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,4.03775589,0.44637743,5,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-3,ALI-DIA-59c2fdb0,CCOCC1CN1CC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.838379717,0.4096163,4,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-4,ALI-DIA-59c2fdb0,C=CCN[C@H]1C[C@@H]1NC(=O)N(CNS(=O)(=O)C1CCCCC1)Cc1cc(C)on1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.989966396,0.3803751,4,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-5,ALI-DIA-59c2fdb0,C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.739961782,0.38464966,4,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-6,ALI-DIA-59c2fdb0,CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.155863377,0.46631798,,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-7,ALI-DIA-59c2fdb0,Cc1cc(CN(CNC(=O)C2CCCCC2)C(=O)N/C=C/CC(C)C)no1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.081236083,0.27377376,3,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-8,ALI-DIA-59c2fdb0,CCC/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.020371277,0.273623,3,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-DIA-59c2fdb0-9,ALI-DIA-59c2fdb0,CCCN/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1,,Alice Douangamath,FALSE,FALSE,FALSE,FALSE,FALSE,"eye, seeSAR, filtered and corrected by a proper chemist. 1st attempt at design with the help of: Daren Fearon, Alex Dias and Anthony Aimon",,,x0397,,,,,,,FALSE,FALSE,3.18943805,0.4832317,,,26/03/2020,,,-1,2,FALSE,9,9,140,24,24,DOCKING,11.20666667,12.88063333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-1,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(Cc3cccc(-c4ccn[nH]4)c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.645728912,0.18111125,2,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-2,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(OCc3ccc4nc[nH]c4c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.607553181,0.17383632,2,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-3,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.518215336,0.21636398,2,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-4,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(CNc3ccc4c(c3)C(=O)NC4)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.688940045,0.24904351,3,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-5,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(-c3cccc(-c4ccn[nH]4)c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.590946672,0.1322897,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-6,GAB-REV-4a4e2ff3,COc1cc(Nc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc(OC)c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.432594788,0.15870377,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-7,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(Oc3ccc4ncccc4c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.419181583,0.14539482,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-8,GAB-REV-4a4e2ff3,COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.34987495,0.15613683,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-9,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(Oc3ccc4cn[nH]c4c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.607535951,0.16481508,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-10,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(S(=O)(=O)Nc3ccc4c(c3)C(=O)NC4)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.755672934,0.1618623,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-11,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.430210577,0.13716967,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-12,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)Cc3ccc4[nH]ncc4c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.770466793,0.22074918,2,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-13,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.496829489,0.15503275,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-14,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(Nc3ccc(NC(C)=O)cc3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.318905112,0.14586546,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-15,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.616521228,0.2474029,3,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-16,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(NCc3nc4ccccc4o3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.562132471,0.14390306,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-17,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(N(C)Cc3ccc4[nH]ncc4c3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.754823506,0.18656895,2,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-18,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.557471951,0.14140631,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-19,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(N(C)c3cc4c(cc3Cl)OCO4)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.853442014,0.21137005,2,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-20,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(NCc3ccc4nc[nH]c4c3)cc(F)cc12,,Gabriel Grand,FALSE,TRUE,TRUE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.63381827,0.14581,1,,26/03/2020,18/05/2020,30/06/2020,3,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-4a4e2ff3-21,GAB-REV-4a4e2ff3,CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 21 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 1- and 7-indole positions of fragment X0104 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 18. 6K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0104 fragment. An ensemble of scoring functions was used to select a set of 211 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Leu27, Thr35, His41, Met49, and Gly143 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0104,,,,,,,FALSE,FALSE,2.612946516,0.14398152,1,,26/03/2020,,,-1,2,FALSE,66,21,1499,222,222,DOCKING,16.61258814,13.15800261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-1,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,2.999114044,0.53282905,,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-2,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,3.024592506,0.42709213,3,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-3,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,2.98652789,0.4179244,3,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-4,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3cc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,2.931373383,0.5175123,6,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-5,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,3.193958659,0.64686304,,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-6,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,3.04359646,0.457051,4,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-7,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2C)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,2.999085796,0.43281344,4,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-8,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,3.073442789,0.44556397,4,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-9,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,3.223141736,0.6137525,,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-UNI-85a52787-10,KEI-UNI-85a52787,CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1,,Keith Andrews,FALSE,FALSE,FALSE,FALSE,FALSE,"Four key pockets targeted in 3-way merge with X0831 as core: 1) Halogen pocket of X0946 & X0104 2) Pyridine pocket of X0434 & X0678 (but removing the dependency on aniline/urea motifs) 3) Polar pocket of X0104 & X0946 4) Core (flat) aryl pocket amended to X0831, shared by the above and many others. Design by eye. Synthesis moderately involved, but very modular Possible chiral synthesis of core by desymmetrisation of achiral 1,4 diazepane. Very modular N-functionalisation possible",,,"x0104,x0434,x0678,x0831,x0946",,,,,,,FALSE,FALSE,3.150437121,0.48798504,6,,26/03/2020,,,-1,2,FALSE,10,10,491,77,77,MANUAL,12.10681818,12.58883247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-1,DOU-UNK-b5326f8f,CCOC1CCC(C#N)c2cc(C(N)=O)sc21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.138993229,0.54089916,4,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-2,DOU-UNK-b5326f8f,CC(=O)Nc1cncc(CCNC(=O)c2ccccc2F)c1C,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,2.188274869,0.17870732,2,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-3,DOU-UNK-b5326f8f,CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,2.451555158,0.21830088,2,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-4,DOU-UNK-b5326f8f,CC(=O)N1CCN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.112063278,0.93187237,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-5,DOU-UNK-b5326f8f,CC(=O)N1C(CNS(=O)(=O)c2ccc(C)cc2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.372396224,1,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-6,DOU-UNK-b5326f8f,CC(=O)N1CCN(C(O)c2cccs2)CC1CNS(=O)(=O)c1ccc(C)cc1,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,3.410320406,0.7103988,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-7,DOU-UNK-b5326f8f,CC(=O)N1C(c2cccc(N3CCCC3=O)c2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.42096505,1,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-8,DOU-UNK-b5326f8f,CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,3.626110063,0.7071661,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-9,DOU-UNK-b5326f8f,CC(=O)N1CCN(C(O)c2cccs2)CC1c1cccc(N2CCCC2=O)c1,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,3.469354282,0.66250217,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-10,DOU-UNK-b5326f8f,NC(=O)c1cc2c(s1)C1NC=C(C3CC3)C1CC2Cl,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.687872792,0.9609638,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-11,DOU-UNK-b5326f8f,NC(=O)c1cc2c(s1)-c1ccccc1C(=O)C2,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,2.462527159,0.17208154,2,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-12,DOU-UNK-b5326f8f,O=C1Cc2cc(-c3nnco3)sc2-c2ccccc21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,2.823732185,0.24748453,3,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-13,DOU-UNK-b5326f8f,ClC1CC2C(C3CC3)=CNC2c2sc(-c3nnco3)cc21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.818999825,0.96221024,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-14,DOU-UNK-b5326f8f,CC(=O)N1Cc2ccccc2C(c2cc3[nH]cc(C4CC4)c3cc2Cl)C1,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,3.050904286,0.58400536,5,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-15,DOU-UNK-b5326f8f,CCOc1cccc(C2c3ccccc3CN(C(C)=O)C2Cc2c[nH]c3ncccc23)c1,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,3.382129634,0.7126905,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-16,DOU-UNK-b5326f8f,CCOC1CCC(C#N)c2cc(-c3nnco3)sc21,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.323612919,0.39328307,3,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-17,DOU-UNK-b5326f8f,CCOc1cccc(C2c3ccccc3C(C3CC3)N(C(C)=O)C2Cc2c[nH]c3ncccc23)c1,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,3.725108933,0.88141155,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-18,DOU-UNK-b5326f8f,Cc1ccncc1NC(=O)CC1(CN2CCC(O)CC2)CSCC1C,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,3-aminopyridine-like,FALSE,FALSE,3.802458347,0.5790427,4,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-19,DOU-UNK-b5326f8f,Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,3.311121159,0.6368877,,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOU-UNK-b5326f8f-20,DOU-UNK-b5326f8f,Cc1csc2c1CN1CCC(O)CC1NC2,,Doug Orsi,FALSE,FALSE,FALSE,FALSE,FALSE,Eye.,,,"x0104,x0107,x0387,x0397,x0708,x0770,x1093,x1392",,,,,,,FALSE,FALSE,4.148981918,0.42379627,4,,26/03/2020,,,-1,2,FALSE,20,20,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-cd28c081-1,MAR-UNI-cd28c081,O=C1CCCC(CCOc2ccccc2C(=O)NCc2ncco2)N1,,Mark Honey,FALSE,FALSE,FALSE,FALSE,FALSE,Compound designed by eye with the aim of picking up the main interactions of the fragments detailed below. Substitution of some functionality is possible for ease of synthesis,,,"x0107,x0387,x0397,x0426",,,,,,,FALSE,FALSE,2.993060735,0.33747515,1,,26/03/2020,,,-1,2,FALSE,1,1,177,28,28,MANUAL_POSSIBLY,10.67172414,10.34501034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-CRI-9411f3da-1,MAT-CRI-9411f3da,CC1=CN=CC1CN(CC(=O)N1CCN(C)CC1)C(O)N1CCN(c2ccccc2N([O])O)CC1,,Matthew Cottee,FALSE,FALSE,FALSE,FALSE,FALSE,"Active site ligands targetted. Compounds were grouped according to shared ""popular"" features by eye. Then attempted joining of compounds from different groups, or compounds with anchors in different/multiple pockets",,,"x0107,x0397,x0434,x0678,x0734,x0771",,,,,,,FALSE,FALSE,4.272137898,1,,,26/03/2020,,,-1,2,FALSE,5,1,217,30,30,MANUAL_POSSIBLY,9.329393939,11.83785758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-1,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCSCC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.084662322,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-2,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(-c2ccncc2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.693831552,0.052847117,0,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-3,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(-c2ccsc2)cc1,,Warren Thompson,TRUE,TRUE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.889747405,0.05285092,0,,26/03/2020,31/03/2020,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-4,WAR-XCH-b72a1bbc,Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.868368382,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-5,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(c3ccc(Br)s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.286864548,0.1390986,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-6,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.262330057,0.109793514,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-7,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.117865928,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-8,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.101528159,0,0,,26/03/2020,31/03/2020,20/05/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-9,WAR-XCH-b72a1bbc,COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.957063426,0.053951416,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-10,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.004875006,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-11,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,TRUE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.018806207,0.08863586,1,,26/03/2020,31/03/2020,24/06/2020,3,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-12,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(N3CCSCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.307532148,0.087768026,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-13,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(N3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.763446451,0.20057888,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-14,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.936609888,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-15,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(c3ccncc3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.036828852,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-16,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.18032362,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-17,WAR-XCH-b72a1bbc,Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.182724625,0.1076388,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-18,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,TRUE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.632645153,0,0,,26/03/2020,31/03/2020,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-19,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.016192221,0,0,,26/03/2020,31/03/2020,24/06/2020,3,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-20,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.031833473,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-21,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCSCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.290495018,0.08908558,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-22,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.788931136,0.158306,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-23,WAR-XCH-b72a1bbc,COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.964987986,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-24,WAR-XCH-b72a1bbc,Cc1ccc(C2CCCN(CC3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)C2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.645535422,0.15955317,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-25,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc(Cl)c4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.701076209,0.18358234,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-26,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc(F)c4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.708108767,0.15851343,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-27,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc5ccccc45)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.741317674,0.15960574,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-28,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccccc4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.596289421,0.15838403,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-29,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccsc4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.868987539,0.18324187,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-30,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccc(Br)s4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.967215073,0.18346375,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-31,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccc(Cl)s4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.948888104,0.18357831,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-32,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccs4)C3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.818939675,0.16003521,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-33,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CSC3CCCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.350947185,0.08746892,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-34,WAR-XCH-b72a1bbc,N#Cc1ccc(SCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.263446953,0.16044542,2,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-35,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CSc3cccnc3Cl)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.418244519,0.16049212,2,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-36,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CSc3ccncc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.270023439,0.085559644,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-37,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CSc3ccsc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.459751661,0.16052012,2,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-38,WAR-XCH-b72a1bbc,Cc1ccncc1SCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.409172363,0.16051482,2,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-39,WAR-XCH-b72a1bbc,CCSCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.223317993,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-40,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CSc3ccc(Cl)s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.495577374,0.16090092,1,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-41,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CSc3ccccn3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.23736859,0.079281375,0,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-42,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CSc3ccco3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.490225787,0.16174452,2,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-43,WAR-XCH-b72a1bbc,Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,1.96813726,0.07930818,0,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-44,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,1.986930976,0.078891955,0,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-45,WAR-XCH-b72a1bbc,Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.015073771,0.079299964,0,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-46,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.030511258,0.079283655,0,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-47,WAR-XCH-b72a1bbc,NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.038945711,0.07888892,0,,26/03/2020,,,-1,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-48,WAR-XCH-b72a1bbc,CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.152848742,0,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b72a1bbc-49,WAR-XCH-b72a1bbc,CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment addtions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.107744151,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,49,836,126,126,DOCKING,10.52992063,11.18484286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-1,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCC)ncc1C#N,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.016691162,0.49322358,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-2,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(C#N)cnc(NCC)c1F,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.108521045,0.50750315,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-3,BEN-VAN-d2b455e2,CNc1cnc(-c2scc(Cl)c2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.878223303,0.5011501,5,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-4,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1c(Cl)csc1-c1ncc(NC)cn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.046493903,0.52071005,5,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-5,BEN-VAN-d2b455e2,CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.690540471,0.47127956,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-6,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.863551088,0.432101,3,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-7,BEN-VAN-d2b455e2,CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.654168171,0.40181783,3,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-8,BEN-VAN-d2b455e2,CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.908266007,0.44942713,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-9,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(OCC)ncc1C#N,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.999783657,0.5089199,5,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-10,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.006958833,0.503327,5,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-11,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(F)c(NCCOC)nc(F)c1C#N,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.238879672,0.53510404,5,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-12,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1c(Nc2cc(NCC)ncc2C#N)csc1OC,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.144094406,0.5279165,6,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-13,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(F)c1Nc1cc(NCC)ncc1C#N,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.117315001,0.52344286,5,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-14,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(Cl)c1Nc1cc(NCC)ncc1C#N,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.061511704,0.4998289,5,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-15,BEN-VAN-d2b455e2,CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.843344587,0.48848575,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-16,BEN-VAN-d2b455e2,CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(Cl)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.742478552,0.4358993,3,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-18,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.032683787,0.44856533,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-19,BEN-VAN-d2b455e2,C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)c(F)n1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.250914161,0.5215127,6,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-20,BEN-VAN-d2b455e2,CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC(F)(F)F)nc1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.887029282,0.51162153,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-21,BEN-VAN-d2b455e2,CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,3.864413187,0.49700338,4,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-d2b455e2-22,BEN-VAN-d2b455e2,CNc1cnc(-c2sc(F)cc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable This cluster was selected to promote diversity. Very different core and general shape of the molecule compared to the other clusters we submitted. Generally, this one has lower predicted affinity than the other clusters we submitted; however, perhaps it has potential to be a good covalent inhibitor. We are currently running MD simulations on these to see if any of the warhead geometries favor covalent adduct formation. Additional docking poses, score vs RMSD plots, and predicted activity/physchem data available upon request",,,"x0305,x0874,x0995",,,,,,,FALSE,FALSE,4.087130776,0.56722295,6,,26/03/2020,,,-1,2,FALSE,125,21,3324,471,471,DOCKING,16.03545471,12.55974238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-FAC-e2c8b4ad-1,LAU-FAC-e2c8b4ad,CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1,,Laura Posada,FALSE,FALSE,FALSE,FALSE,FALSE,docking.,,,x0678,,,,,,Ugi,FALSE,FALSE,2.925146481,0.28620872,1,,26/03/2020,,,-1,2,FALSE,2,1,10,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-1,WAR-XCH-b6889685,CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.551585961,0.15512377,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-2,WAR-XCH-b6889685,CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Cl)s1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.504368599,0.1612506,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-3,WAR-XCH-b6889685,CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.432976469,0.09094983,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-4,WAR-XCH-b6889685,Cc1ccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.102399985,0.078275986,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-5,WAR-XCH-b6889685,CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.120678805,0.07863283,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-6,WAR-XCH-b6889685,Cc1cccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.146557835,0.0783575,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-7,WAR-XCH-b6889685,CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.163417898,0.07904187,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-8,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc(F)c4)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.237686018,0.08932282,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-9,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc5ccccc45)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.272739603,0.088926986,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-10,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccccc4)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.124590196,0.088963,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-11,WAR-XCH-b6889685,Cc1ccccc1C1CCN(CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.216123049,0.08879229,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-12,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccsc4)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.395255408,0.088904455,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-13,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Br)s4)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.483795969,0.14347757,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-14,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Cl)s4)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.465468999,0.114487566,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-15,WAR-XCH-b6889685,Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,1.923351778,0.07591817,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-16,WAR-XCH-b6889685,Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,1.981843002,0.07592752,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-17,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(COc3cccc(Cl)c3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.00270194,0.07636669,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-18,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(COc3cccc(F)c3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.013813966,0.07695445,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-19,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.299557955,0.08381601,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-20,WAR-XCH-b6889685,CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.034196839,0.053220086,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-21,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(COc3ccc(Br)s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.462155202,0.08375205,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-22,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(COc3cccs3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.385769144,0.08450014,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-23,WAR-XCH-b6889685,CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.055657614,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-24,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.091223689,0.07775436,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-25,WAR-XCH-b6889685,Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.912367193,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-26,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,TRUE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.931990044,0.08864371,1,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-27,WAR-XCH-b6889685,Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.960932578,0,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-28,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,1.9975804,0.080676235,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-29,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,1.862506207,0.054544218,0,,26/03/2020,31/03/2020,27/04/2020,2,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-30,WAR-XCH-b6889685,Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,1.932930768,0.054256275,0,,26/03/2020,31/03/2020,17/04/2020,2,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-31,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.23896072,0.13377109,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-32,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(Br)s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.484677288,0.13366832,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-33,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3cccs3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.336532148,0.1337753,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-34,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3cccc(-c4ccc(Br)s4)c3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.299313485,0.16722913,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-35,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.194308399,0.13126363,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-36,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(Cl)c4)CCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.499610612,0.13439561,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-37,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(F)c4)CCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.506061585,0.1422382,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-38,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc5ccccc45)CCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.518445613,0.14222725,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-39,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccccc4)CCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.399578485,0.13438198,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-40,WAR-XCH-b6889685,Cc1ccccc1C1(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.50864064,0.14213742,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-41,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccsc4)CCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.716982175,0.1432157,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-42,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccs4)CCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.632518861,0.13525225,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-43,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NCC3CCCCC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.112504376,0.08048673,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-44,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Br)s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.249690044,0.13129507,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-45,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.213854976,0.13127406,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-46,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.116807605,0.08044844,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-47,WAR-XCH-b6889685,Cc1ccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.472831823,0.20001052,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-48,WAR-XCH-b6889685,CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1,,Warren Thompson,TRUE,TRUE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,TRUE,TRUE,2.491110643,0.15690297,1,,26/03/2020,31/03/2020,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-49,WAR-XCH-b6889685,Cc1cccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.519468704,0.20044874,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-50,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.294531396,0.2240091,2,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-51,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.209028645,0.13535275,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-52,WAR-XCH-b6889685,NS(=O)(=O)c1ccc(N2CCC(N3CCC(Sc4cccc5ccccc45)CC3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.487494892,0.18006323,2,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-53,WAR-XCH-b6889685,CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.15812945,0.07409244,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-54,WAR-XCH-b6889685,CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.118569502,0.074913695,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-55,WAR-XCH-b6889685,CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.238515383,0.074380584,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-56,WAR-XCH-b6889685,Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.094878489,0.074512444,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-57,WAR-XCH-b6889685,CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.113940687,0.07682616,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-58,WAR-XCH-b6889685,Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.137601786,0.07462128,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-59,WAR-XCH-b6889685,Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.135081786,0.07657607,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-60,WAR-XCH-b6889685,Cc1cccc([C@@H]2CCC[C@@H]2N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,3.170470883,0.19907753,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-61,WAR-XCH-b6889685,CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,3.077443378,0.19531181,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-62,WAR-XCH-b6889685,CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.575845311,0.14469343,0,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-63,WAR-XCH-b6889685,Cc1ccccc1C(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.708182264,0.15337849,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b6889685-64,WAR-XCH-b6889685,CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"Part 2: This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits This design focused on exploring the chemical space constrained by the typical functional scaffolds found in the fragment hits. Viewing in Fragalysis - overlaying all the fragments yields regions where some functional groups agglomerate. The shape of the fragment is likely impacted by the functional groups. Some functional group scaffolds have a larger impact on the shape than others. Procedure: 1. BRICS algorithm to find synthetic building blocks of the fragment hits 2. BRICS build potential compounds from building blocks 3. Filter potential compounds via Lipinski rule 4. Predict binding via Random forest classification model trained on fragment hits/misses *Docking will very likely do this bit better and/or filter down to potentially better hits *Need to update fragment data with several new fragment additions",,,"x0072,x0104,x0107,x0161,x0165",,,,,,,FALSE,FALSE,2.784903538,0.15508029,1,,26/03/2020,,,-1,2,FALSE,236,64,976,147,147,DOCKING,11.45076655,11.40022855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-9ca61fdc-1,MAR-UNI-9ca61fdc,COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1,,Martin Mcphillie,FALSE,TRUE,TRUE,FALSE,FALSE,"Serotonin based idea from fragment merge of X_0104, X_0161 and X_195. Conserving H-bonding to Q189 & T190, and common overlapping aromatic portion. Rationale by eye in PyMol. Cheap building block synthesis (from serotonin), allowing for varying methoxy and sulfonamide functionalities",,,"x0104,x0161,x0195",,,,,,,TRUE,TRUE,2.066580964,0,0,,26/03/2020,31/03/2020,09/04/2020,2,2,FALSE,7,1,286,39,39,MANUAL,10.99,13.33575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEO-EVO-0d2ed6fc-1,LEO-EVO-0d2ed6fc,O=C(CCC1CC(F)C(=O)N1)Cc1c[nH]c2ncncc12,,Leo Evotec,FALSE,FALSE,FALSE,FALSE,FALSE,"Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques. (apologies!).",,,"x0830,x1093",,,,,,,FALSE,FALSE,3.891947665,0.46557015,4,,26/03/2020,,,-1,2,FALSE,7,7,357,57,57,MANUAL_POSSIBLY,7.894,9.574322373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEO-EVO-0d2ed6fc-2,LEO-EVO-0d2ed6fc,CC(=O)CC(C(=O)CCC1CC(F)C(=O)N1)c1c[nH]c2ncncc12,,Leo Evotec,FALSE,FALSE,FALSE,FALSE,FALSE,"Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques. (apologies!).",,,"x0830,x1093",,,,,,,FALSE,FALSE,4.29255584,0.49415046,4,,26/03/2020,,,-1,2,FALSE,7,7,357,57,57,MANUAL_POSSIBLY,7.894,9.574322373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEO-EVO-0d2ed6fc-3,LEO-EVO-0d2ed6fc,O=C1NC(CCC(=O)N(c2cccnc2)c2c[nH]c3ncncc23)CC1F,,Leo Evotec,FALSE,FALSE,FALSE,FALSE,FALSE,"Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques. (apologies!).",,,"x0830,x1093",,,,,,,FALSE,FALSE,4.019941782,0.82262576,,,26/03/2020,,,-1,2,FALSE,7,7,357,57,57,MANUAL_POSSIBLY,7.894,9.574322373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEO-EVO-0d2ed6fc-4,LEO-EVO-0d2ed6fc,CC(=O)c1ccncc1N(C(=O)CCC1CC(F)C(=O)N1)c1c[nH]c2ncncc12,,Leo Evotec,FALSE,FALSE,FALSE,FALSE,FALSE,"Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques. (apologies!).",,,"x0830,x1093",,,,,,,FALSE,FALSE,4.141320838,0.5281258,5,,26/03/2020,,,-1,2,FALSE,7,7,357,57,57,MANUAL_POSSIBLY,7.894,9.574322373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEO-EVO-0d2ed6fc-5,LEO-EVO-0d2ed6fc,CC(=O)c1ccnc(-c2cccc(Cl)c2)c1N(C(C)=O)c1c[nH]c2ncncc12,,Leo Evotec,FALSE,FALSE,FALSE,FALSE,FALSE,"Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques. (apologies!).",,,"x0830,x1093",,,,,,,FALSE,FALSE,2.988231901,0.207231,3,,26/03/2020,,,-1,2,FALSE,7,7,357,57,57,MANUAL_POSSIBLY,7.894,9.574322373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEO-EVO-0d2ed6fc-6,LEO-EVO-0d2ed6fc,CC(=O)c1ccnc(-c2cc(F)cs2)c1N(C(C)=O)c1c[nH]c2ncncc12,,Leo Evotec,FALSE,FALSE,FALSE,FALSE,FALSE,"Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques. (apologies!).",,,"x0830,x1093",,,,,,,FALSE,FALSE,3.381706084,0.24329545,3,,26/03/2020,,,-1,2,FALSE,7,7,357,57,57,MANUAL_POSSIBLY,7.894,9.574322373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEO-EVO-0d2ed6fc-7,LEO-EVO-0d2ed6fc,O=C1NC(C2CC2C(=O)Nc2c[nH]c3ncncc23)CC1F,,Leo Evotec,FALSE,FALSE,FALSE,FALSE,FALSE,"Tried to capture the best of both worlds here, including covalent and non covalent interactions. Covalent that were hits were very similar, not sure how much information is there, apart from it binds covalently. How much varied is the covalent warhead library (no Michael acceptors)? All done by eye, no time to use more thorough techniques. (apologies!).",,,"x0830,x1093",,,,,,,FALSE,FALSE,4.352292814,0.9140123,,,26/03/2020,,,-1,2,FALSE,7,7,357,57,57,MANUAL_POSSIBLY,7.894,9.574322373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-1,DAR-DIA-fb20be43,CCNc1ncc(F)cc1CN1CCN(C(=O)CCl)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.407112199,0.16081318,1,,26/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-2,DAR-DIA-fb20be43,O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.042707973,0.09146386,1,,26/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-3,DAR-DIA-fb20be43,CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.334283159,0.13540389,1,,26/03/2020,17/04/2020,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-4,DAR-DIA-fb20be43,CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145. Xtal structures of non-covalent Mpro-x0305 with covalent Mpro-x0770 show that the aryl rings of these two fragments are almost exactly overlapped. Design is to therefore take the Mpro-x0770 structure and add the substituents found in Mpro-x0305 (switch the phenyl in x0770 to pyridyl to enable facile generation of the NEt. Combination of covalent fragment x1418 and non covalent fragments x1249 and x0305.,3.22,5.492144128,"x0104,x1418,x0195,x0770,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.51964296,0,0,27/03/2020,27/03/2020,17/04/2020,08/07/2020,3,2,FALSE,837,25,1005,411,411,MANUAL_POSSIBLY,141.345288,37.29898796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-5,DAR-DIA-fb20be43,CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.374990851,0.16418505,2,,27/03/2020,17/04/2020,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-6,DAR-DIA-fb20be43,N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,4.61,5.336299075,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.185138374,0,0,27/03/2020,27/03/2020,17/04/2020,20/05/2020,2,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-7,DAR-DIA-fb20be43,COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,2.75,5.560667306,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.011409004,0.15992339,1,27/03/2020,27/03/2020,17/04/2020,24/06/2020,3,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-8,DAR-DIA-fb20be43,O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145. Combination of x0830 and x0770.,,,"x0104,x0195,x0770,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.027527753,0.09201527,1,,27/03/2020,,,-1,2,FALSE,837,25,247,96,96,MANUAL_POSSIBLY,28.01761905,22.65301905,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-9,DAR-DIA-fb20be43,NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.162058049,0.28476858,3,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-10,DAR-DIA-fb20be43,CC(=O)NCCC1=CCc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.838263411,0.34145856,3,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-11,DAR-DIA-fb20be43,CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145. Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments. The idea behind nitrile - besides attemping to create a less toxic warhead, several covalent fragments show the adjacent amide oxygen interaction with Gly143. Almost all other other warheads would shift the oxygen relative to Gly143. Combination of covalent fragment x0692 with non-covalent x0104. Docking into crystal structure scores highly with carbonyl of pendant amide making interactions with Gln 182 (C=O-N 2. 2A) and Thr190 (C=O-N 2. 7A). Additional amide interaction of NH to carbonyl of Gly166 (NH-O 1. 9A). Merge of covalent 770 and non-covalent 104.",,,"x0104,x1308,x0072,x0195,x0692,x1336,x0770,x0305,x0397,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.544338715,0.17804548,2,,27/03/2020,,,-1,2,FALSE,837,25,1703,693,,MANUAL_POSSIBLY,249.6558471,51.23134918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-12,DAR-DIA-fb20be43,NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.328421797,0.52940696,,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-13,DAR-DIA-fb20be43,COc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.808236951,0.34861168,3,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-14,DAR-DIA-fb20be43,COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.520988849,0.17796081,2,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-15,DAR-DIA-fb20be43,CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.534181832,0.24585268,3,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-16,DAR-DIA-fb20be43,N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,"Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145. Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0104,x1382,x0195,x0692,x1392,x0305,x0830,x1386",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.476917934,0.32132676,4,,27/03/2020,17/04/2020,,-1,2,FALSE,837,25,1037,426,426,MANUAL_POSSIBLY,147.8063409,38.26712556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-17,DAR-DIA-fb20be43,N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.704975765,0.34202594,3,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-fb20be43-18,DAR-DIA-fb20be43,COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x0830 with x0305/x0104 and x0195 to target S1 pocket in addition to Cys145,,,"x0104,x0195,x0305,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.596922382,0.24722052,2,,27/03/2020,,,-1,2,FALSE,837,25,87,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-1,DAR-DIA-caba39e3,O=C(CCl)N1Cc2ccccc2[C@H](c2cccc(F)c2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,2.684485153,0.25933683,1,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-2,DAR-DIA-caba39e3,COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,2.639013241,0.20717946,1,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-3,DAR-DIA-caba39e3,COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]ccc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.145819692,0.6360673,4,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-4,DAR-DIA-caba39e3,COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.230914467,0.5516399,5,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-5,DAR-DIA-caba39e3,CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(Cl)cc12,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.252686787,0.6944597,,,27/03/2020,17/04/2020,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-6,DAR-DIA-caba39e3,CC(=O)NCCc1c[nH]c2c([C@@H]3CN(C(=O)CCl)Cc4ccccc43)cc(F)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.264429954,0.6589419,,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-7,DAR-DIA-caba39e3,O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,2.841090846,0.63094056,,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-8,DAR-DIA-caba39e3,O=C(CCl)N1Cc2ccccc2[C@H](c2cc(Cl)cc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,2.824665846,0.40222389,2,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-9,DAR-DIA-caba39e3,COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccccc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,2.795377483,0.62837195,4,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-10,DAR-DIA-caba39e3,COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(S(N)(=O)=O)cc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.037862818,0.53075135,5,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-11,DAR-DIA-caba39e3,COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.033172506,0.7530359,,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-12,DAR-DIA-caba39e3,N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.363550766,0.67461956,,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-caba39e3-13,DAR-DIA-caba39e3,O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of x1392 with x0305/x01249/x0195 to target S1 pocket.,,,"x0195,x0305,x0830,x1249,x1392",,,,,,,FALSE,FALSE,3.286667794,0.65732133,,,27/03/2020,,,-1,2,FALSE,837,13,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-1,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.341994573,0.17821938,2,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-2,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.60819379,0.12919046,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-3,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.567641867,0.13297115,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-4,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1N(C)Cc1ccc2[nH]ncc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.757135577,0.14845438,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-5,GAB-REV-df64cf17,CCNc1cc(NCc2ccc3[nH]ncc3c2)c(C#N)cn1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.619108453,0.16022785,2,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-6,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.656810956,0.13082631,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-7,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1C(=O)NCc1ccc2cn[nH]c2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.510685647,0.16034025,2,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-8,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1Oc1nc(-c2ccc(F)cc2)cs1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.600834142,0.13236876,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-9,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.342789292,0.2122903,2,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-10,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1N(C)c1cn(C(C)=O)c2ccccc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.930842005,0.18502653,2,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-11,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1N(C)c1ccc2nc(C)sc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.777857879,0.13068861,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-12,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1OCc1ccc2[nH]ccc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.515394271,0.13336015,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-13,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.5640184,0.12908168,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-14,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1Oc1c(C)n(C)n(-c2ccccc2)c1=O,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.734860048,0.13214143,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-15,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1CNc1nc2ccccc2o1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.585196194,0.17395875,2,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-16,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.618298356,0.13066483,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-17,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.600946366,0.13083032,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-18,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1NCc1c[nH]c2ccccc12,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.431780809,0.1292796,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAK-UNK-516d8086-3,MAK-UNK-516d8086,CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution). by eye, inspired by GAB-REV-df6-19 (top active-covalent).",,,"x0305,x0749",,,,,,,FALSE,FALSE,2.699147533,0.20407301,2,,27/03/2020,,,-1,2,FALSE,66,26,3191,1315,,MANUAL_POSSIBLY,486.0226765,82.13591939,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-20,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.705548165,0.13023399,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-21,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.507880071,0.1802104,2,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-REV-df64cf17-22,GAB-REV-df64cf17,CCNc1ncc(C#N)cc1NCCc1ccc2ncoc2c1,,Gabriel Grand,FALSE,FALSE,FALSE,FALSE,FALSE,"Top 22 results hand-selected from a virtual fragment expansion, docking, and screening exercise. First, a set of 2. 1K existing viral protease inhibitors from ChEMBL was analyzed to extract a library of 9. 4K common design motifs. Reverie’s in-house fragment expansion engine was used to combinatorially place these fragments on the 3- and 4- positions of the 5-cyanopyridine of fragment X0305 via a variety of simple, synthetically-accessible linkers. Results were filtered extensively for toxicity and reactivity using an in-house library of SMARTS patterns, and an RDKit cLogP cutoff of 5. 0 was applied. The remaining 19. 4K compounds were docked via multiple docking methods and pose-constrained to match the orientation of the crystal-bound X0305 fragment. An ensemble of scoring functions was used to select a set of 479 compounds with high predicted affinity. These compounds were manually triaged by individuals on the Reverie chemistry team to select the final set of compounds for submission. The final set includes compounds that make favorable hydrophobic interactions with Phe140, His163, Thr25, Thr45, Met145, His41, and Asn142 These molecules have good predicted properties to infer oral dosing, are free from structural alerts that may slow development, and are synthetically accessible from commercial building blocks so as to facilitate rapid analog synthesis, hypothesis testing and SAR follow up. Contributors: *Gabriel Grand, *Elana Simon, *Michael Bower, Bruce Clapham, Jonah Kallenbach (* = equal contribution)",,,x0305,,,,,,,FALSE,FALSE,2.753849761,0.1864798,1,,27/03/2020,,,-1,2,FALSE,66,21,1533,227,227,DOCKING,16.74658537,13.22663931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIG-UNK-11bede03-1,JIG-UNK-11bede03,O=C(Cn1ccc2c(c1=O)NCO2)NC(CC1CCNC1=O)C(=O)C(=O)NC12CCC(C1)C2,,Jigar Paras Sethiya,FALSE,FALSE,FALSE,FALSE,FALSE,"Here, the approach was to improve the physicochemical property of the lead (published on March 20, cited below) by retaining the activity (IC50 = 0. 67 ± 0. 18 µM for compound 13b). The replacement of the phenyl ring to the bicyclo-pentane would increase the solubility. Also, it can prevent the para-hydroxylation of the phenyl ring. Moreover, these compounds showed increase bioavailability scores, a decrease in the rotatable bonds and molecular weight as compared to the lead molecule (Compound 13b). However, docking studies would help to understand the binding efficacy of these molecules The physicochemical properties were checked through SwissADME (http://www. swissadme. ch/index. php) Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors, published on March 20. (https://science. sciencemag. org/content/early/2020/03/20/science. abb3405 )",,,x0195,,,,,,,FALSE,FALSE,4.999287001,0.61186886,5,,27/03/2020,,,-1,2,FALSE,3,3,904,134,134,DOCKING,15.315,11.99716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIG-UNK-11bede03-2,JIG-UNK-11bede03,N#CC(C1CCNC1=O)C(NC(=O)Cn1ccc2c(c1=O)NCO2)C(=O)C(=O)NC12CCC(C1)C2,,Jigar Paras Sethiya,FALSE,FALSE,FALSE,FALSE,FALSE,"Here, the approach was to improve the physicochemical property of the lead (published on March 20, cited below) by retaining the activity (IC50 = 0. 67 ± 0. 18 µM for compound 13b). The replacement of the phenyl ring to the bicyclo-pentane would increase the solubility. Also, it can prevent the para-hydroxylation of the phenyl ring. Moreover, these compounds showed increase bioavailability scores, a decrease in the rotatable bonds and molecular weight as compared to the lead molecule (Compound 13b). However, docking studies would help to understand the binding efficacy of these molecules The physicochemical properties were checked through SwissADME (http://www. swissadme. ch/index. php) Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors, published on March 20. (https://science. sciencemag. org/content/early/2020/03/20/science. abb3405 )",,,x0195,,,,,,,FALSE,FALSE,5.506724517,0.62509024,6,,27/03/2020,,,-1,2,FALSE,3,3,904,134,134,DOCKING,15.315,11.99716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIG-UNK-11bede03-3,JIG-UNK-11bede03,O=C(Cn1ccc2cc[nH]c2c1=O)NC(CC1CCNC1=O)C(=O)C(=O)NC12CCC(C1)C2,,Jigar Paras Sethiya,FALSE,FALSE,FALSE,FALSE,FALSE,"Here, the approach was to improve the physicochemical property of the lead (published on March 20, cited below) by retaining the activity (IC50 = 0. 67 ± 0. 18 µM for compound 13b). The replacement of the phenyl ring to the bicyclo-pentane would increase the solubility. Also, it can prevent the para-hydroxylation of the phenyl ring. Moreover, these compounds showed increase bioavailability scores, a decrease in the rotatable bonds and molecular weight as compared to the lead molecule (Compound 13b). However, docking studies would help to understand the binding efficacy of these molecules The physicochemical properties were checked through SwissADME (http://www. swissadme. ch/index. php) Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors, published on March 20. (https://science. sciencemag. org/content/early/2020/03/20/science. abb3405 )",,,x0195,,,,,,,FALSE,FALSE,4.716712312,0.52819777,4,,27/03/2020,,,-1,2,FALSE,3,3,904,134,134,DOCKING,15.315,11.99716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-37454fd7-1,DAR-DIA-37454fd7,Cc1cc(CN(CCCN(C)CN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging x0397 and x0195.,,,"x0195,x0397",,,,,,,FALSE,FALSE,2.967417044,0.29234064,3,,27/03/2020,,,-1,2,FALSE,837,3,26,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-37454fd7-2,DAR-DIA-37454fd7,Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging x0397 and x0195.,,,"x0195,x0397",,,,,,,FALSE,FALSE,2.867445531,0.20964393,2,,27/03/2020,,,-1,2,FALSE,837,3,26,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-37454fd7-3,DAR-DIA-37454fd7,C/C=C(\C=C\CN(Cc1cc(C)on1)C(=O)NC1CC1)CN1CCCc2ccc(S(N)(=O)=O)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging x0397 and x0195.,,,"x0195,x0397",,,,,,,FALSE,FALSE,3.229682666,0.23901774,3,,27/03/2020,,,-1,2,FALSE,837,3,26,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-1,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.48721341,0.46302122,4,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-2,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.636208881,0.48553514,5,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-3,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.628931958,0.52988064,5,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-4,BEN-VAN-77cef4f8,C=CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1,,Benjamin Brown,FALSE,TRUE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.644989473,0.4614572,4,,27/03/2020,17/04/2020,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-5,BEN-VAN-77cef4f8,C=CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.786962254,0.52191824,4,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-6,BEN-VAN-77cef4f8,C=CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.779945221,0.52149403,4,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-7,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.413579915,0.37232873,3,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-8,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.531381531,0.4577103,4,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-9,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.542752471,0.41442522,3,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-10,BEN-VAN-77cef4f8,C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.574049886,0.38777772,3,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-11,BEN-VAN-77cef4f8,C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1,,Benjamin Brown,FALSE,TRUE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.685878737,0.41876277,4,,27/03/2020,17/04/2020,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-12,BEN-VAN-77cef4f8,C=CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.696843572,0.45881554,3,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-13,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@H]([C@H]2COc3ccc(C[C@@H](C)Nc4ccc(C#N)cn4)cc3O2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.765722464,0.50258577,4,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-77cef4f8-14,BEN-VAN-77cef4f8,CC(=O)N1CCO[C@H]([C@@H]2COc3ccc(C[C@H](C)Nc4ccc(C#N)cn4)cc3O2)C1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"CHEMICAL PROFILE Molecules designed by Benjamin P. Brown Graduate student in the laboratory of Jens Meiler, Ph. D. Email: benjamin. p. brown@vanderbilt. edu Notes on the chemical profile: Design protocol: Fragments co-crystalized with COVID-19 main protease (released by the Diamond Xchem group) served as starting scaffolds for combinatorial chemistry with an in-development Meiler Lab algorithm called BCL::LinkFragments. After filtering ~800,000 fragment combinations for physchem properties, geometry (i. e. pocket complementarity), and predicted activity, we performed focused library design (BCL::FocusedLibraryDesign) on a subset of the best new molecules. The variation of this algorithm utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. Molecules are optimized for clash resolution and interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring pose. Also note that the pose optimizing the RosettaLigand score is not the same pose that optimizes the DNN score. Nomenclature: XLogP, XLogS, and XdG_Hyd are LogP, LogS, and dg_hydration (kcal/mol) predictions made using a multi-tasking deep neural network trained in the BCL. LipinksiDruglike returns 1 if there are less than 2 Lipinksi violations. RS_Score_Raw and RSCONVOL_Score_Raw are two novel (in preparation) scoring functions developed in the BCL that use a DNN to prediction the binding affinity of small molecules to receptors (in units of -log(Kd)) using either pose-dependent or pose-dependent+pose-independent protein-ligand hybrid descriptors. RS_AD and RSCONVOL_AD are applicability domain (AD) metrics of the DNN scores; values less_equal 0. 90 are generally considered good and mean we trust the corresponding activity prediction reasonably well. RosettaLigandInterfaceScore is the interface_delta_X (protein-ligand interaction score) from Rosetta v3. 11 of the best pose in Talaris2014 Rosetta energy units (REU). MoleculeComplexity is a metric by Ertl. et al. , 2009, Journal of Cheminformatics, and generally less than 2. 5 indicates the molecule is reasonably synthesizable Docking scores, docking models, docking score vs. RMSD plots are available upon request, as are machine learning QSAR/QSPR predictions and other physchem calculations. If you have any questions, please contact me",,,"x0759,x1478",,,,,,,FALSE,FALSE,3.765722464,0.5022389,4,,27/03/2020,,,-1,2,FALSE,125,14,3008,421,421,DOCKING,16.11181146,12.70251737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-616b7348-1,PET-SGC-616b7348,NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/1249 COMBO.,,,"x0195,x1249",,,,,,,FALSE,FALSE,2.305766946,0.10097274,1,,27/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-ae7b447e-1,PET-SGC-ae7b447e,Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0354 COMBO.,,,x0195,,,,,,,FALSE,FALSE,2.754649981,0.4140302,3,,27/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-c4a91520-1,PET-SGC-c4a91520,Cc1nnc(CCN2CCCc3ccc(S(N)(=O)=O)cc32)s1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0395 COMBO.,,,"x0195,x0395",,,,,,,FALSE,FALSE,2.526001025,0.09041464,1,,27/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-210d4c30-1,PET-SGC-210d4c30,Cc1cc(CN(CCCCN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0397 COMBO.,,,"x0195,x0397",,,,,,,FALSE,FALSE,2.720980204,0.21131621,2,,27/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAT-FAI-78913094-1,KAT-FAI-78913094,Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2[N+](=O)O)c1,,Kathleen Frey,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments Mpro-X0689 and Mpro-x708 are combined to form one ligand that makes maximal contacts and retains disulfide bond. Additional van der Waals contacts are gained from this modification,,,"x0689,x0708",,,,,,,FALSE,FALSE,3.197973867,0.59353983,,,27/03/2020,,,-1,2,FALSE,4,1,192,28,28,MANUAL_POSSIBLY,12.87827957,14.59557527,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-59809fea-1,PET-SGC-59809fea,NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)Nc1cccnc1)CCC2,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0195/0434.,,,"x0195,x0434",,,,,,,FALSE,FALSE,2.321205997,0.092029385,1,,27/03/2020,,,-1,2,FALSE,50,1,12,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-GRO-51f79798-1,CHR-GRO-51f79798,Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2,,Christian Becerra,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking of proposed molecules was done in AutoDock Tools 1. 5. 6. software; molecules were proposed given the inclusion of sulfur and nitrogen heterocycle, besides the spiro-fussed fragment thinking in a ring closure strategy based in co-crystallized ligand of PDB´s structure 5RED Synthesis reported in: Becerra-Rivas, C; Cuervo-Prado, P; Orozco-Lopez, F. Synthetic Communications 49(3) 367 – 376 (2019). DOI: 10. 1080/00397911. 2018. 1554143",,,"x0072,x0678",,,,,,,FALSE,FALSE,3.390653177,0.5651907,,,27/03/2020,,,-1,2,FALSE,5,4,452,66,66,DOCKING,27.83727273,16.89116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-GRO-51f79798-2,CHR-GRO-51f79798,Cc1nn(-c2ccc(Cl)cc2)c2c1C1(CCCCC1)SCC(=O)N2,,Christian Becerra,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking of proposed molecules was done in AutoDock Tools 1. 5. 6. software; molecules were proposed given the inclusion of sulfur and nitrogen heterocycle, besides the spiro-fussed fragment thinking in a ring closure strategy based in co-crystallized ligand of PDB´s structure 5RED Synthesis reported in: Becerra-Rivas, C; Cuervo-Prado, P; Orozco-Lopez, F. Synthetic Communications 49(3) 367 – 376 (2019). DOI: 10. 1080/00397911. 2018. 1554143",,,"x0072,x0678",,,,,,,FALSE,FALSE,3.430910457,0.5370893,,,27/03/2020,,,-1,2,FALSE,5,4,452,66,66,DOCKING,27.83727273,16.89116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-GRO-51f79798-3,CHR-GRO-51f79798,COc1ccc(-n2nc(C)c3c2NC(=O)CSC32CCCCC2)cc1,,Christian Becerra,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking of proposed molecules was done in AutoDock Tools 1. 5. 6. software; molecules were proposed given the inclusion of sulfur and nitrogen heterocycle, besides the spiro-fussed fragment thinking in a ring closure strategy based in co-crystallized ligand of PDB´s structure 5RED Synthesis reported in: Becerra-Rivas, C; Cuervo-Prado, P; Orozco-Lopez, F. Synthetic Communications 49(3) 367 – 376 (2019). DOI: 10. 1080/00397911. 2018. 1554143",,,"x0072,x0678",,,,,,,FALSE,FALSE,3.379215846,0.5370686,,,27/03/2020,,,-1,2,FALSE,5,4,452,66,66,DOCKING,27.83727273,16.89116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-GRO-51f79798-4,CHR-GRO-51f79798,Cc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2,,Christian Becerra,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking of proposed molecules was done in AutoDock Tools 1. 5. 6. software; molecules were proposed given the inclusion of sulfur and nitrogen heterocycle, besides the spiro-fussed fragment thinking in a ring closure strategy based in co-crystallized ligand of PDB´s structure 5RED Synthesis reported in: Becerra-Rivas, C; Cuervo-Prado, P; Orozco-Lopez, F. Synthetic Communications 49(3) 367 – 376 (2019). DOI: 10. 1080/00397911. 2018. 1554143",,,"x0072,x0678",,,,,,,FALSE,FALSE,3.436091728,0.56366116,,,27/03/2020,,,-1,2,FALSE,5,4,452,66,66,DOCKING,27.83727273,16.89116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-b910b07f-1,VIT-UNK-b910b07f,CC(C)(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye,,,"x1386,x1425",,,,,,,FALSE,FALSE,4.197101424,0.96257114,,,27/03/2020,,,-1,2,FALSE,1878,1,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-1,VIJ-CYC-1a381570,COC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(C)NC(=O)OC(C)(C)C)cc2)c(Br)c1,,Vijay Shahani,FALSE,FALSE,FALSE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,FALSE,FALSE,2.708900413,0.15793192,1,,27/03/2020,,,-1,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-2,VIJ-CYC-1a381570,COCc1ncc(NS(=O)(=O)c2ccc(C3(C#N)CC3)cc2)c(C)n1,,Vijay Shahani,FALSE,FALSE,FALSE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,TRUE,TRUE,2.715728159,0.054305412,0,,27/03/2020,,,-1,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-3,VIJ-CYC-1a381570,CNC(=O)c1ccc(CS(=O)(=O)NCC(F)(F)c2ccc(F)cc2F)cc1,,Vijay Shahani,FALSE,TRUE,TRUE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,TRUE,TRUE,2.49681848,0,0,,27/03/2020,29/04/2020,26/05/2020,2,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-4,VIJ-CYC-1a381570,COc1ccccc1C1(CNC(=O)C(=O)NCc2ccc(-c3noc(C)n3)cc2)CCC1,,Vijay Shahani,FALSE,FALSE,FALSE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,FALSE,FALSE,2.456586256,0.13055272,1,,27/03/2020,,,-1,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-5,VIJ-CYC-1a381570,C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1,,Vijay Shahani,FALSE,TRUE,TRUE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,TRUE,TRUE,3.020498491,0,0,,27/03/2020,31/03/2020,17/04/2020,2,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-6,VIJ-CYC-1a381570,CCc1ccc(-c2noc(C(C)NC(=O)C(=O)NC(C)c3ccc(S(=O)(=O)NC)cc3)n2)cc1,,Vijay Shahani,FALSE,FALSE,FALSE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,FALSE,FALSE,3.157474515,0.24033865,1,,27/03/2020,,,-1,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-7,VIJ-CYC-1a381570,Cc1nc(-c2ccc(CNC(=O)C(=O)NCc3ccc(S(=O)(=O)N(C)C(C)C)cc3)cc2)no1,,Vijay Shahani,FALSE,FALSE,FALSE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,FALSE,FALSE,2.397743449,0.13254228,1,,27/03/2020,,,-1,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-8,VIJ-CYC-1a381570,CNS(=O)(=O)c1ccc(C(C)NC(=O)C(=O)NC2CCC(NS(C)(=O)=O)CC2)cc1,,Vijay Shahani,FALSE,FALSE,FALSE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,FALSE,FALSE,2.873707018,0.20041381,1,,27/03/2020,,,-1,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-9,VIJ-CYC-1a381570,N#CC1(c2ccc(S(=O)(=O)NCCOc3c[nH]nc3C(F)(F)F)cc2)CC1,,Vijay Shahani,FALSE,FALSE,FALSE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,TRUE,TRUE,3.030262344,0.08783385,1,,27/03/2020,,,-1,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-10,VIJ-CYC-1a381570,C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1,,Vijay Shahani,FALSE,TRUE,TRUE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,FALSE,FALSE,2.506904394,0,0,,27/03/2020,31/03/2020,27/04/2020,2,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-11,VIJ-CYC-1a381570,CNS(=O)(=O)c1ccc(C(C)NC(=O)NC(C)(C)C)cc1,,Vijay Shahani,FALSE,TRUE,TRUE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,TRUE,TRUE,2.49660795,0,0,,27/03/2020,31/03/2020,17/04/2020,2,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-12,VIJ-CYC-1a381570,CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1,,Vijay Shahani,FALSE,TRUE,TRUE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,TRUE,TRUE,2.949347343,0.12355626,0,,27/03/2020,31/03/2020,27/04/2020,2,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIJ-CYC-1a381570-13,VIJ-CYC-1a381570,COC(=O)c1sc(NS(=O)(=O)c2ccc(CF)cc2)nc1C(C)(C)C,,Vijay Shahani,FALSE,TRUE,TRUE,FALSE,FALSE,"We wanted to be informed by the set of fragments, but not fully reliant on matching fragments exactly, to drive our compound exploration. To enable this, we used Cyclica’s Ligand Design™ (LD), a flexible machine learning for identifying molecules that best satisfy a defined objective function. Briefly, LD traverses a chemical space iteratively by repeatedly deriving new molecules (children) from previous selections (parents) and then filtering them with respect to one or more objective functions. This optimization process proceeds until convergence, when no better molecules can be found. Ligand Design has multiple options for traversing chemical space, including fixed library screening (10^6 molecules evaluated), rule-based semi-generative approaches (~10^10 molecules represented), and fully generative options (~10^120 molecule possibilities). Importantly, for this design challenge, we used the semi-generative option for LD (that was developed with support from our Partners at Enamine), which efficiently traverses the Enamine REAL Space of molecules to identify promising molecules with high synthetic accessibility. For this design challenge, we applied two major selective pressures (objective functions). The first optimizes for compatibility with the 3CLpro binding site using Cyclica’s MatchMaker Deep Learning proteome-screening engine (white paper here: https://tinyurl. com/wx3yg64). MatchMaker has been found to be far more accurate than molecular docking, and is also several orders of magnitude more computationally efficient. The second is a ligand-based model consisting of all active fragments coming from the XChem screen. This model was created using our POEM technology (https://arxiv. org/abs/2002. 04555), a parameter-free supervised learning algorithm that utilizes multiple fingerprints simultaneously for improved predictive performance. Incorporation of this POEM model pressures LD to evolve molecules which resemble the fragment set (and prioritizes the molecules with higher occupancy in the crystal structures). Additional filters ensure that all molecules evaluated have ‘drug-like’ physicochemical properties and exclude problematic functional groups. Cyclica’s Ligand Design was applied using default parameters, allowing the optimization to proceed until convergence. The resulting process automatically defined a total of 106 ‘top molecules’ on the basis of proteome screening ranks. Among these top molecules, 35 ranked the corona virus protease compatibility higher than any human protein (~8000 present in the screen). A semi-manual curation process was applied to the 106 to prioritize molecules for submission. The first three were selected on the basis of having substructures with exact matches to hits from the XChem fragment screen. Next, we clustered the remaining top molecules using a multiple fingerprint approach and selected the 10 cluster exemplars for a total of 13 submissions. Any positive hits among cluster exemplars would merit subsequent investigation of the remaining cluster members. Note, For this submission Cyclica’s Ligand Design was used in its default state with no algorithmic customization or further optimizations to strictly enforce the presence of select fragments. We are open to further customizing this LD design process in subsequent design iterations, in order to incorporate the the expert insights of medicinal chemists involved in this project 3 of the 13 molecules submitted contain fragments as substructures. Importantly, the remaining 10 molecules, as described in the Design Rationale, were generated using a selective pressure using a model based on active fragments",,,"x0072,x0161,x0995",,,,,,,TRUE,TRUE,2.510530226,0.054292135,0,,27/03/2020,31/03/2020,27/04/2020,2,2,FALSE,13,13,3677,526,,DOCKING,16.86904996,12.38221734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-FIO-88d97d8c-1,GER-FIO-88d97d8c,CS(=O)(=O)NCc1cccc(C2=C(C(=O)Nc3cccnc3)N(C(=O)CCl)Cc3ccccc32)c1,,Geraldo Sartori,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Based on x1392, x0434, x0195, x0161, x0874 fragments.",,,"x0161,x0195,x0434,x0874,x1392",,,,,,,FALSE,FALSE,2.763965811,0.30632314,3,,28/03/2020,,,-1,2,FALSE,2,2,64,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-FIO-88d97d8c-2,GER-FIO-88d97d8c,NS(=O)(=O)c1ccc2sc(CC3=C(C(=O)Nc4cccnc4)N(C(=O)CCl)Cc4ccccc43)cc2c1,,Geraldo Sartori,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Based on x1392, x0434, x0195, x0161, x0874 fragments.",,,"x0161,x0195,x0434,x0874,x1392",,,,,,,FALSE,FALSE,3.044829472,0.41375694,4,,28/03/2020,,,-1,2,FALSE,2,2,64,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-b055a17e-1,VIT-UNK-b055a17e,COC1CCC(C2CCN(C(C)(C)O)CN2)CC1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye,,,"x1386,x1425",,,,,,,FALSE,FALSE,4.498747944,0.75346935,,,28/03/2020,,,-1,2,FALSE,1878,1,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-NOV-066c4001-1,WIL-NOV-066c4001,NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1,,Wilian Cortopassi,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale: The binding site of MPro_x1086 and MPro_x1187 connects two highly flexible termini regions of MPro. In other coronaviruses, e. g. SARS-CoV, these termini regions were shown to play an important role in protease activity and dimerization. (1,2) This idea here presented consists in merging these two fragments to explore distinct networks of hydrogen bonds and a pi-pi stacking with Phe8. A minimized complex with this new proposed ligand in MPro is available (attached). It shows hydrogen bonds with the backbone of Met6, T-shaped pi-pi interactions with Phe8 and a cation-pi interaction between the phenyl ring of the molecule and Arg298. This would provide a lead compound for Mpro inhibition, with significant room for ligand optimization. Methodology: An initial visual inspection identified the pocket of MPro_x1086 and MPro_x1187 among the very few outside of the protease activity pocket of MPro that is not fully solvent exposed, and therefore it provides room for ligand optimization. MPro_x1086 forms a unique hydrogen bond with the backbone of Met6, and its phenyl group forms a pi-pi interaction with Phe8. Furthermore, its –NH2 group is close enough to the side chain of Asp295, raising the possibility of additional H-bonds. MPro_x1187 also forms pi-pi stacking with Phe8, while its amide group is not very far from Asn299. Therefore, a hybrid molecule consisting of these two fragments was built, and further minimized in MPro. References: 1. https://jvi. asm. org/content/82/5/2515 2. https://www. ncbi. nlm. nih. gov/pubmed/18305043. (a) I couldn't find fragment x1187 in the list of IDs, so I selected only x1086. But this is a proposal that merges two fragments. (b) This idea is just a first step towards a lead compound for MPro inhibition. There is room for ligand optimization, specially in two regions: (i) The non-aromatic 5-membered ring is mostly solvent exposed, and could be replaced for better PK properties, e. g. morpholine, piperidine,. (ii) A SAR around the aromatic ring could be performed aiming at improving the cation-pi interaction with Arg298",,,x1086,,,,,,,FALSE,FALSE,2.458396717,0.15445997,1,,28/03/2020,,,-1,2,FALSE,7,1,2090,337,337,MANUAL,10.54339233,11.83424128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAJ-NOV-842d5654-1,RAJ-NOV-842d5654,O=C1NCC[C@H]1c1cc(Oc2ccccc2)nc(B(O)O)c1,,Rajeshri Karki,FALSE,FALSE,FALSE,FALSE,FALSE,Structure based design starting from crystal structure of fragment x0434. Representative PDB file of designed compound with protein attached,,,x0434,,,,,,,FALSE,FALSE,3.477061593,0.24777855,2,,28/03/2020,,,-1,2,FALSE,4,4,141,19,19,MANUAL_POSSIBLY,10.04,14.396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAJ-NOV-842d5654-2,RAJ-NOV-842d5654,N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1,,Rajeshri Karki,FALSE,FALSE,FALSE,FALSE,FALSE,Structure based design starting from crystal structure of fragment x0434. Representative PDB file of designed compound with protein attached,,,x0434,,,,,,,FALSE,FALSE,3.141165355,0.25225854,2,,28/03/2020,,,-1,2,FALSE,4,4,141,19,19,MANUAL_POSSIBLY,10.04,14.396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAJ-NOV-842d5654-3,RAJ-NOV-842d5654,N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1,,Rajeshri Karki,FALSE,FALSE,FALSE,FALSE,FALSE,Structure based design starting from crystal structure of fragment x0434. Representative PDB file of designed compound with protein attached,,,x0434,,,,,,,FALSE,FALSE,3.128615292,0.19747876,1,,28/03/2020,,,-1,2,FALSE,4,4,141,19,19,MANUAL_POSSIBLY,10.04,14.396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAJ-NOV-842d5654-4,RAJ-NOV-842d5654,O=C1NCC[C@H]1c1cc(Cc2ccccc2)nc(B(O)O)c1,,Rajeshri Karki,FALSE,FALSE,FALSE,FALSE,FALSE,Structure based design starting from crystal structure of fragment x0434. Representative PDB file of designed compound with protein attached,,,x0434,,,,,,,FALSE,FALSE,3.491718736,0.31824714,2,,28/03/2020,,,-1,2,FALSE,4,4,141,19,19,MANUAL_POSSIBLY,10.04,14.396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-CHE-f7b1aeed-1,MIK-CHE-f7b1aeed,CC1COC(c2ccc([S@](C)(=N)=O)cc2)CN(C)C1=O,,Mike Renier,FALSE,FALSE,FALSE,FALSE,FALSE,"the chiral core with R enantiomer close to proline 168 and H bonds with Glu 166 and with water molecule. the aromatic ring allows for pi-pi stacking interactions. the pyridine nitrogen binds to water at W116 with methyl group on the ring in the hydrophobic pocket. I ran physical-chemical property analysis and bioactivity binding using molinspiration software from Novartis research group and using lipinski's rule of 5 and 3/75 rule. The log P is less than 3 and TPSA is close to the cutoff of 75 angstroms squared,MW=268 and counting hydrogen bond acceptors and donors which means the drug will have reduced toxicity and also the drug will have about 85 percent oral bioavailability according to its TPSA value. Ran a calculation on bioactivity binding and it has much better inhibitor activity against proteases and enzymes rather than GPCRs,ion channels and kinases,because we are targeting a protease",,,x0305,,,,,,,FALSE,FALSE,3.782580912,0.4311718,3,,28/03/2020,,,-1,2,FALSE,1,1,923,153,153,DOCKING,15.54663968,11.94253036,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-c5c112eb-1,SEL-UNI-c5c112eb,CC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N(C(C)=O)C3=CNCC=C3C)CC2)c1,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,Linking fragments in sites 11 and 8,,,"x0107,x0397,x1308,x1336",,,,,,,FALSE,FALSE,3.106612671,0.24305084,3,,28/03/2020,,,-1,2,FALSE,13,2,37,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-c5c112eb-2,SEL-UNI-c5c112eb,CC(=O)N(C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C)c2)CC1)C1=CNCC=C1C,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,Linking fragments in sites 11 and 8,,,"x0107,x0397,x1308,x1336",,,,,,,FALSE,FALSE,3.093827128,0.22552969,3,,28/03/2020,,,-1,2,FALSE,13,2,37,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-CHE-3504ac3d-1,JOH-CHE-3504ac3d,CC(=O)NCCc1c[nH]c2c1NC(=O)C1CC3(CN(C(=O)Cl)CCN3CC(=N)N)SC21,,John Deadman,FALSE,FALSE,FALSE,FALSE,FALSE,"Overlay and minimisation in site 1. X0072_0 19270 X0104_0 19271 X0708-0 19301 X0991-0 19323 X0736-0 19304 the intermediate overlays can also be prepared: CC(=O)NCCc4cnc3c2SC1(CN(CCN1CC(=N)N)C(Cl)=O)Cc2c(Cl)cc34, ClC(=O)NNC(=O)c2cc3c(Cl)cc1c(cnc1c3s2)CCNC(C)=O, CC(=O)NCCc2cnc3C1SC4(CC1C(=O)Nc23)CN(CCN4CC(=N)N)C(=O)CN, N1C=C(CCNC(C)=O)C2NC(=O)C3CC4(N(CC(N)=N)CCN(C(Cl)=O)C4)SC3C1=2. suggests synthesis (of amide analogues) via an initial amide coupling of a reagent of the form N1C=CC(N)=C1Br and the thiophene S1C=CC(C(=O)O)=C1B(O)O component and then close the ring via a Suzuki coupling(also many other ways, but a good chance of finding these with the desired side chains or functional groups that will be converted to them)",,,"x0072,x0104,x0991",,,,,,,FALSE,FALSE,5.275498068,1,,,28/03/2020,,,-1,2,FALSE,5,3,738,145,145,MANUAL,18.7845098,18.05746078,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-CHE-3504ac3d-2,JOH-CHE-3504ac3d,CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12,,John Deadman,FALSE,FALSE,FALSE,FALSE,FALSE,"Overlay and minimisation in site 1. X0072_0 19270 X0104_0 19271 X0708-0 19301 X0991-0 19323 X0736-0 19304 the intermediate overlays can also be prepared: CC(=O)NCCc4cnc3c2SC1(CN(CCN1CC(=N)N)C(Cl)=O)Cc2c(Cl)cc34, ClC(=O)NNC(=O)c2cc3c(Cl)cc1c(cnc1c3s2)CCNC(C)=O, CC(=O)NCCc2cnc3C1SC4(CC1C(=O)Nc23)CN(CCN4CC(=N)N)C(=O)CN, N1C=C(CCNC(C)=O)C2NC(=O)C3CC4(N(CC(N)=N)CCN(C(Cl)=O)C4)SC3C1=2. suggests synthesis (of amide analogues) via an initial amide coupling of a reagent of the form N1C=CC(N)=C1Br and the thiophene S1C=CC(C(=O)O)=C1B(O)O component and then close the ring via a Suzuki coupling(also many other ways, but a good chance of finding these with the desired side chains or functional groups that will be converted to them)",,,"x0072,x0104,x0991",,,,,,,FALSE,FALSE,2.941179148,0.41393635,4,,28/03/2020,,,-1,2,FALSE,5,3,738,145,145,MANUAL,18.7845098,18.05746078,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-CHE-3504ac3d-3,JOH-CHE-3504ac3d,C=C(C)CCCc1c[nH]c2c1NC(=O)C1CC(CCCC(=N)N)SC21,,John Deadman,FALSE,FALSE,FALSE,FALSE,FALSE,"Overlay and minimisation in site 1. X0072_0 19270 X0104_0 19271 X0708-0 19301 X0991-0 19323 X0736-0 19304 the intermediate overlays can also be prepared: CC(=O)NCCc4cnc3c2SC1(CN(CCN1CC(=N)N)C(Cl)=O)Cc2c(Cl)cc34, ClC(=O)NNC(=O)c2cc3c(Cl)cc1c(cnc1c3s2)CCNC(C)=O, CC(=O)NCCc2cnc3C1SC4(CC1C(=O)Nc23)CN(CCN4CC(=N)N)C(=O)CN, N1C=C(CCNC(C)=O)C2NC(=O)C3CC4(N(CC(N)=N)CCN(C(Cl)=O)C4)SC3C1=2. suggests synthesis (of amide analogues) via an initial amide coupling of a reagent of the form N1C=CC(N)=C1Br and the thiophene S1C=CC(C(=O)O)=C1B(O)O component and then close the ring via a Suzuki coupling(also many other ways, but a good chance of finding these with the desired side chains or functional groups that will be converted to them)",,,"x0072,x0104,x0991",,,,,,,FALSE,FALSE,4.644554741,0.9981294,,,28/03/2020,,,-1,2,FALSE,5,3,738,145,145,MANUAL,18.7845098,18.05746078,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOM-OIS-cbf37265-1,TOM-OIS-cbf37265,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,,Tomas Vojkovsky,FALSE,FALSE,FALSE,FALSE,FALSE,"Eletriptan (Relpax), naratrtriptan (Amerge) and sumatriptan (Imitrex) are a safe, approved anti-migraine medication, centrally active, eletriptan is dosed up to 80mg/day, naratriptan is dosed up to 5 mg/day and sumatriptan is dosed up to 100mg/single dose. They are widely available in tablet and in injection form. They have a good overlap with noncovalently bound fragments in the Site 1, and seems to map particularly well on fragment hits X0072_0 and X0104_0, and few others. These approved drugs would not need to be synthesized, and if they show any signs of activity, could be prescribed off-label.",,,"x0072,x0104",,,,,,,TRUE,TRUE,2.789194122,0,0,,28/03/2020,,,-1,2,FALSE,3,2,610,98,98,MANUAL,12.9146176,11.34493579,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-34,LON-WEI-b8d98729,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,,Tomas Vojkovsky,FALSE,TRUE,TRUE,FALSE,FALSE,"Eletriptan (Relpax), naratrtriptan (Amerge) and sumatriptan (Imitrex) are a safe, approved anti-migraine medication, centrally active, eletriptan is dosed up to 80mg/day, naratriptan is dosed up to 5 mg/day and sumatriptan is dosed up to 100mg/single dose. They are widely available in tablet and in injection form. They have a good overlap with noncovalently bound fragments in the Site 1, and seems to map particularly well on fragment hits X0072_0 and X0104_0, and few others. These approved drugs would not need to be synthesized, and if they show any signs of activity, could be prescribed off-label. Sumatriptan is already approved in UK and US - has some similarity to fragment #104. Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,"x0072,x0104",,,,,,,TRUE,TRUE,2.378648103,0,0,,28/03/2020,31/03/2020,09/04/2020,2,2,FALSE,3,52,1675,669,,MANUAL_POSSIBLY,246.2356535,50.47950061,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOM-OIS-cbf37265-3,TOM-OIS-cbf37265,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,,Tomas Vojkovsky,FALSE,FALSE,FALSE,FALSE,FALSE,"Eletriptan (Relpax), naratrtriptan (Amerge) and sumatriptan (Imitrex) are a safe, approved anti-migraine medication, centrally active, eletriptan is dosed up to 80mg/day, naratriptan is dosed up to 5 mg/day and sumatriptan is dosed up to 100mg/single dose. They are widely available in tablet and in injection form. They have a good overlap with noncovalently bound fragments in the Site 1, and seems to map particularly well on fragment hits X0072_0 and X0104_0, and few others. These approved drugs would not need to be synthesized, and if they show any signs of activity, could be prescribed off-label.",,,"x0072,x0104",,,,,,,TRUE,TRUE,2.49466782,0,0,,28/03/2020,,,-1,2,FALSE,3,2,610,98,98,MANUAL,12.9146176,11.34493579,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-KIN-1c1f987c-1,MAR-KIN-1c1f987c,CS(=O)(=O)CCN(Cc1cccc2ccc(CN)cc12)C(=O)Cc1cnccc1N,,Martin Rees,FALSE,FALSE,FALSE,FALSE,FALSE,Update of MAR-KIN-563 with corrected SMILES nomenclature.,,,"x0072,x0107,x0195,x0434",,,,,,,FALSE,FALSE,2.638997659,0.3054565,3,,28/03/2020,,,-1,2,FALSE,2,1,59,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-1,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.396801313,0.13658683,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-3,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.5264721,0.16612129,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-4,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.907882758,0.21939076,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-5,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CN2CCC(O)CC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.59271872,0.24171588,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-6,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.964359268,0.2700095,3,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-7,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCC(=N)N)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.468536933,0.16535293,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-8,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.897867213,0.24255268,3,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-9,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCC2CC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.341631381,0.13099292,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-10,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.414382437,0.13556863,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-11,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.807835306,0.15414691,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-12,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CN2CCNCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.624127316,0.23812671,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-13,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.995893015,0.2666541,3,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-14,JOR-UNI-61e7b1d5,CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.525053489,0.21022892,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-15,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.903215987,0.23004594,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-16,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.35097119,0.08842468,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-17,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.757647889,0.13706611,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-18,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCC2CCCCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.36499953,0.13176265,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-19,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.770340196,0.1560089,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-20,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CC2CCCCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.317127738,0.13138682,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-21,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.734651989,0.15483338,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-22,JOR-UNI-61e7b1d5,CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.53267072,0.24347737,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-23,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.910099027,0.26615822,2,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-24,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCN2CCC(O)CC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.421341938,0.13437825,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-25,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.817661153,0.15462814,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-26,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCN2CCNCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.444771595,0.13388029,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-27,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.842514922,0.15482855,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-28,JOR-UNI-61e7b1d5,CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.356279216,0.13417083,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-29,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.758650777,0.15649995,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-30,JOR-UNI-61e7b1d5,N#Cc1cccc(N(CCN2CCCCC2)C(=O)Nc2cccnc2)c1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.291310664,0.13598034,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-UNI-61e7b1d5-31,JOR-UNI-61e7b1d5,CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1,,Jordi JuarezJimenez,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to manually link fragments X305 and x0434. As in our previous submission, we explore the double alkylation of the urea to open a new vector for functionalisation with groups observed in other fragments or chemical space commonly sampled in medicinal chemistry. Fragments were manually build in Maestro and minimised to reduce clashes",,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.703669317,0.15628773,1,,28/03/2020,,,-1,2,FALSE,48,30,343,53,53,MANUAL,14.49653199,12.45654714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-39d74636-1,PET-SGC-39d74636,CCNc1nscc1CN1CCC(O)CC1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0387 COMBOS.,,,"x0305,x0387",,,,,,,FALSE,FALSE,2.841568542,0.24254954,2,,28/03/2020,,,-1,2,FALSE,50,1,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-1fc12be1-1,PET-SGC-1fc12be1,CCNCC1(C(=O)Nc2cccnc2)CCCCC1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0678 COMBO.,,,"x0305,x0678",,,,,,,FALSE,FALSE,2.409294818,0.13202551,1,,28/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-34dcf0dc-1,PET-SGC-34dcf0dc,CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,O3O5/O874 COMBO.,,,"x0305,x0874",,,,,,,FALSE,FALSE,3.474509433,0.32397488,2,,28/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-6062269a-1,PET-SGC-6062269a,CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0946 COMBO.,,,"x0305,x0946",,,,,,,FALSE,FALSE,2.290258707,0.27237332,3,,28/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-9a4d8c0f-1,PET-SGC-9a4d8c0f,CCNc1ncc(C#N)cc1CCC(=N)N,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0991 COMBO.,,,"x0305,x0991",,,,,,,FALSE,FALSE,2.814779245,0.14529547,1,,28/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-cb83a00c-1,PET-SGC-cb83a00c,N#Cc1ccc(CNC(=O)N2CCOCC2)nc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/1249 0305/1249 COMBO.,,,"x0305,x1249",,,,,,,TRUE,TRUE,2.228644124,0.055032436,0,,28/03/2020,,,-1,2,FALSE,50,1,28,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-708ec5d8-1,PET-SGC-708ec5d8,CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0104 COMBO.,,,"x0104,x0305",,,,,,,FALSE,FALSE,2.274008015,0.16136037,1,,28/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-cb62ec31-1,PET-SGC-cb62ec31,Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0354 COMBO.,,,x0305,,,,,,,TRUE,TRUE,1.855927131,0.053052228,0,,28/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-f147f0b6-1,PET-SGC-f147f0b6,CCNc1ncc(C#N)cc1Cc1nnc(C)s1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0395 COMBO.,,,"x0305,x0395",,,,,,,FALSE,FALSE,2.764615426,0.2124202,2,,28/03/2020,,,-1,2,FALSE,50,1,18,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-0f1d26ed-1,PET-SGC-0f1d26ed,CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0434 COMBOS.,,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.162741313,0.136724,1,,28/03/2020,,,-1,2,FALSE,50,2,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-SGC-0f1d26ed-2,PET-SGC-0f1d26ed,CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1,,Peter Brown,FALSE,FALSE,FALSE,FALSE,FALSE,0305/0434 COMBOS.,,,"x0305,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,1.924335928,0.09879338,1,,28/03/2020,,,-1,2,FALSE,50,2,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-02269248-1,NIM-UNI-02269248,CC(=O)N(Cc1cnnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Joining fragments using click chemistry.,,,"x0195,x0434,x0770,x1374",,,,,,,FALSE,FALSE,3.116014527,0.32555407,2,,28/03/2020,,,-1,2,FALSE,198,3,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-02269248-2,NIM-UNI-02269248,CC(=O)N(Cc1cn(CC(=O)Nc2cccnc2)nn1)C1CCS(=O)(=O)C1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Joining fragments using click chemistry.,,,"x0195,x0434,x0770,x1374",,,,,,3-aminopyridine-like,FALSE,FALSE,3.105954741,0.27772242,2,,28/03/2020,,,-1,2,FALSE,198,3,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-02269248-3,NIM-UNI-02269248,CC(=O)N1CCN(Cc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)CC1,,Nimesh Mistry,FALSE,TRUE,TRUE,FALSE,FALSE,Joining fragments using click chemistry.,,,"x0195,x0434,x0770,x1374",,,,,,,TRUE,TRUE,2.353014313,0,0,,28/03/2020,31/03/2020,17/04/2020,2,2,FALSE,198,3,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-594fbbb6-1,NIM-UNI-594fbbb6,O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Joining together fragments using click chemistry. Joining together fragments using click chemistry. Resubmitting designed but with an alpha chloro group so they become covalent inhibitors,,,"x0770,x1374,x0434,x0195",,,,,,3-aminopyridine-like,FALSE,FALSE,3.173084325,0.27456903,1,,28/03/2020,,,-1,2,FALSE,198,6,383,161,161,MANUAL_POSSIBLY,57.694,26.8662423,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-594fbbb6-2,NIM-UNI-594fbbb6,O=C(CCl)N(Cc1cnnn1Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Joining together fragments using click chemistry. Joining together fragments using click chemistry. Resubmitting designed but with an alpha chloro group so they become covalent inhibitors,,,"x0770,x1374,x0434,x0195",,,,,,,FALSE,FALSE,3.182786723,0.3161068,2,,28/03/2020,,,-1,2,FALSE,198,6,383,161,161,MANUAL_POSSIBLY,57.694,26.8662423,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-594fbbb6-3,NIM-UNI-594fbbb6,NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1,,Nimesh Mistry,FALSE,TRUE,FALSE,FALSE,FALSE,Joining together fragments using click chemistry. Joining together fragments using click chemistry. Resubmitting designed but with an alpha chloro group so they become covalent inhibitors,,,"x0770,x1374,x0434,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.476993452,0.090999655,1,,28/03/2020,17/04/2020,,-1,2,FALSE,198,6,383,161,161,MANUAL_POSSIBLY,57.694,26.8662423,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-LAU-aafa5dff-1,STE-LAU-aafa5dff,CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1,,Stefan Siemann,FALSE,FALSE,FALSE,FALSE,FALSE,"based on fragment x0434 (pdb 5R83); docking and partial minimization performed with Nanome (virtual reality) The fragment was extended by substituting the phenyl ring with a benzophenone. The addition phenyl ring lines up with the side chain of Gln189. The methyl group (attached via the benzamide linkage to one of the phenyl rings of the benzophenone) fits snugly into a pocket lined by Thr190, Ala191, Leu167 etc. Pictures of the docking mode are available upon request",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.016503314,0.16853444,2,,28/03/2020,,,-1,2,FALSE,7,1,473,76,76,DOCKING,10.60623457,12.04855432,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-7308df58-1,CHA-KIN-7308df58,Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNS(N)(=O)=O,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 72 is small but has some good contacts - switched CO1 from carbon to nitrogen for better solubility and enhanced H-bond possibilities. Fragment 967 has good shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds - looks nice. Fragment 967 also well positioned for extension into cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, obvious potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft. propyl bromide group has hydrophobic contacts but there are several H-bonding possibilities close to the Br so swapped for an amide. Converted X967 compound to ureido and removed propyl-bromide from the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and used for several different chemophore pattern alignments using Pharmit server. Higher value given to low RMSD shift than to calculated score, top 10 hits then extended with the propyl-amide group and linked to sulphonamide version of fragment 72. linked compounds assessed in Pharmit, best aligned models downloaded and combined with x967 pdb Best molecule pdb uploaded, scores -8. 1 Pharmit, 8. 7 CSM-lig",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.249555014,0.35638732,3,,28/03/2020,,,-1,2,FALSE,33,3,1531,236,236,DOCKING,15.94658537,12.89210542,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-7308df58-2,CHA-KIN-7308df58,NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 72 is small but has some good contacts - switched CO1 from carbon to nitrogen for better solubility and enhanced H-bond possibilities. Fragment 967 has good shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds - looks nice. Fragment 967 also well positioned for extension into cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, obvious potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft. propyl bromide group has hydrophobic contacts but there are several H-bonding possibilities close to the Br so swapped for an amide. Converted X967 compound to ureido and removed propyl-bromide from the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and used for several different chemophore pattern alignments using Pharmit server. Higher value given to low RMSD shift than to calculated score, top 10 hits then extended with the propyl-amide group and linked to sulphonamide version of fragment 72. linked compounds assessed in Pharmit, best aligned models downloaded and combined with x967 pdb Best molecule pdb uploaded, scores -8. 1 Pharmit, 8. 7 CSM-lig",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.271958381,0.266163,3,,28/03/2020,,,-1,2,FALSE,33,3,1531,236,236,DOCKING,15.94658537,12.89210542,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-7308df58-3,CHA-KIN-7308df58,NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ncc[nH]1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 72 is small but has some good contacts - switched CO1 from carbon to nitrogen for better solubility and enhanced H-bond possibilities. Fragment 967 has good shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds - looks nice. Fragment 967 also well positioned for extension into cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, obvious potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft. propyl bromide group has hydrophobic contacts but there are several H-bonding possibilities close to the Br so swapped for an amide. Converted X967 compound to ureido and removed propyl-bromide from the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and used for several different chemophore pattern alignments using Pharmit server. Higher value given to low RMSD shift than to calculated score, top 10 hits then extended with the propyl-amide group and linked to sulphonamide version of fragment 72. linked compounds assessed in Pharmit, best aligned models downloaded and combined with x967 pdb Best molecule pdb uploaded, scores -8. 1 Pharmit, 8. 7 CSM-lig",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.338174507,0.3543542,3,,28/03/2020,,,-1,2,FALSE,33,3,1531,236,236,DOCKING,15.94658537,12.89210542,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-1,MAR-SOS-82e3a7c7,COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,3.038832693,0.37243196,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-2,MAR-SOS-82e3a7c7,O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,2.973094894,0.36492234,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-3,MAR-SOS-82e3a7c7,CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,3.045093555,0.45162877,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-4,MAR-SOS-82e3a7c7,CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N(C)C)CC1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,3.025853105,0.45108262,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-5,MAR-SOS-82e3a7c7,CN1CCN(C(=O)C(=O)C(Cc2ccccc2)NC(=O)c2ccn(C)n2)CC1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,2.776961638,0.36603534,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-6,MAR-SOS-82e3a7c7,Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,2.710397279,0.36666033,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-7,MAR-SOS-82e3a7c7,O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,3.211356533,0.39637014,4,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-8,MAR-SOS-82e3a7c7,O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,3.079791909,0.4304957,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-9,MAR-SOS-82e3a7c7,O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,2.798561592,0.4511219,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-10,MAR-SOS-82e3a7c7,NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,2.718927359,0.45135418,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-11,MAR-SOS-82e3a7c7,NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,2.98046163,0.5199118,4,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-SOS-82e3a7c7-12,MAR-SOS-82e3a7c7,O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O,,Mark Pickworth,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make. Combination of several simple building blocks / fragments based on docking of N3 ligand. Simple synthesis so should be straight forward to make,,,x1386,,,,,,,FALSE,FALSE,3.040767215,0.4785675,3,,28/03/2020,,,-1,2,FALSE,24,24,583,238,238,MANUAL_POSSIBLY,86.99050209,30.22382887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UNI-326cae60-1,JAS-UNI-326cae60,O=C(NCc1cccc(-c2cccc(=O)[nH]2)c1)C1=CC=C=CC1Oc1cccc(F)c1,,Jasper Kyle Catapang,FALSE,FALSE,FALSE,FALSE,FALSE,"We used deep learning, or more specifically, variational autoencoders to generate new ligands for the SARS-CoV-2 Mpro. We used existing HIV and other drugs from ChEMBL as input for the autoencoder. The autoencoder then learned the pattern of the SMILES of the input and generated new ligands. The three new ligands we are submitting have better binding affinities than darunavir, tipranavir, colchicine, hydroxychloroquine, chloroquine, remdesivir, and favipiravir on the Mpro. PDB ID: 6LU7 Active site: x = -11. 70, y = 13. 90, z = 70. 55 (r = 12) More information in the paper: https://chemrxiv. org/articles/On_the_Generation_of_Novel_Ligands_for_SARS-CoV-2_Protease_and_ACE2_Receptor_via_Constrained_Graph_Variational_Autoencoders/12011157. We didn't use any of the fragments. Since our PDB files are compressed in a. zip file, here is the url of the file: https://drive. google. com/open?id=11vohoRCJ8--kTwo02fV9kL9toCtUKZJP",,,x0072,,,,,,,FALSE,FALSE,3.599137544,1,,,28/03/2020,,,-1,2,FALSE,3,3,935,129,129,MANUAL_POSSIBLY,16.1369188,11.37053448,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UNI-326cae60-2,JAS-UNI-326cae60,Cc1cccnc1NC(=O)c1cccc(-c2ccc3c(c2)NNN=C3)c1,,Jasper Kyle Catapang,FALSE,FALSE,FALSE,FALSE,FALSE,"We used deep learning, or more specifically, variational autoencoders to generate new ligands for the SARS-CoV-2 Mpro. We used existing HIV and other drugs from ChEMBL as input for the autoencoder. The autoencoder then learned the pattern of the SMILES of the input and generated new ligands. The three new ligands we are submitting have better binding affinities than darunavir, tipranavir, colchicine, hydroxychloroquine, chloroquine, remdesivir, and favipiravir on the Mpro. PDB ID: 6LU7 Active site: x = -11. 70, y = 13. 90, z = 70. 55 (r = 12) More information in the paper: https://chemrxiv. org/articles/On_the_Generation_of_Novel_Ligands_for_SARS-CoV-2_Protease_and_ACE2_Receptor_via_Constrained_Graph_Variational_Autoencoders/12011157. We didn't use any of the fragments. Since our PDB files are compressed in a. zip file, here is the url of the file: https://drive. google. com/open?id=11vohoRCJ8--kTwo02fV9kL9toCtUKZJP",,,x0072,,,,,,,FALSE,FALSE,2.668740421,0.6973742,,,28/03/2020,,,-1,2,FALSE,3,3,935,129,129,MANUAL_POSSIBLY,16.1369188,11.37053448,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UNI-326cae60-3,JAS-UNI-326cae60,Nc1ccc(CN(Nc2cccc(N)c2)c2cccc(/C(F)=C/C=C3\N=CNCO3)c2)cc1,,Jasper Kyle Catapang,FALSE,FALSE,FALSE,FALSE,FALSE,"We used deep learning, or more specifically, variational autoencoders to generate new ligands for the SARS-CoV-2 Mpro. We used existing HIV and other drugs from ChEMBL as input for the autoencoder. The autoencoder then learned the pattern of the SMILES of the input and generated new ligands. The three new ligands we are submitting have better binding affinities than darunavir, tipranavir, colchicine, hydroxychloroquine, chloroquine, remdesivir, and favipiravir on the Mpro. PDB ID: 6LU7 Active site: x = -11. 70, y = 13. 90, z = 70. 55 (r = 12) More information in the paper: https://chemrxiv. org/articles/On_the_Generation_of_Novel_Ligands_for_SARS-CoV-2_Protease_and_ACE2_Receptor_via_Constrained_Graph_Variational_Autoencoders/12011157. We didn't use any of the fragments. Since our PDB files are compressed in a. zip file, here is the url of the file: https://drive. google. com/open?id=11vohoRCJ8--kTwo02fV9kL9toCtUKZJP",,,x0072,,,,,,,FALSE,FALSE,3.642199218,0.7803939,,,28/03/2020,,,-1,2,FALSE,3,3,935,129,129,MANUAL_POSSIBLY,16.1369188,11.37053448,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AME-UNI-e7596d22-1,AME-UNI-e7596d22,C[C@H](C(=O)/N=C1\C=C(C2CC2)N=N1)c1ccc(N2CCNC2=O)cc1,,Amedeo Caflisch,FALSE,FALSE,FALSE,FALSE,FALSE,"SEED docking (Majeux et al. , Proteins 1999).",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.800867417,0.84116656,,,28/03/2020,,,-1,2,FALSE,1,1,46,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-UNI-032f7715-1,CLI-UNI-032f7715,O=C(c1ccccc1O)N1CCCCC1,,Clinton Egbe,FALSE,FALSE,FALSE,FALSE,FALSE,"The design was done using the fragments to create a ""model fragment"" which was used to search for drugs with similar fragments. The idea is that this will inform rational linking of the fragments. A prominent feature of the molecules is the salicyliamide moiety. This has been reported to poses antiviral activities and with anticlotting properties. It was reported recently that blood clotting contribute to respiratory failure in Covid-19 patients. Finally, the molecules are stable and synthetic chemistry friendly Used fragments PCM-0102389, PCM-0102219. Can't find the X-codes for all fragments",,,x1358,,,,,,,TRUE,TRUE,1.581294121,0,0,,28/03/2020,,,-1,2,FALSE,4,4,599,91,91,DOCKING,9.565037594,11.29048496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-UNI-032f7715-2,CLI-UNI-032f7715,O=C(Nc1ccccc1)c1ccccc1O,,Clinton Egbe,FALSE,FALSE,FALSE,FALSE,FALSE,"The design was done using the fragments to create a ""model fragment"" which was used to search for drugs with similar fragments. The idea is that this will inform rational linking of the fragments. A prominent feature of the molecules is the salicyliamide moiety. This has been reported to poses antiviral activities and with anticlotting properties. It was reported recently that blood clotting contribute to respiratory failure in Covid-19 patients. Finally, the molecules are stable and synthetic chemistry friendly Used fragments PCM-0102389, PCM-0102219. Can't find the X-codes for all fragments",,,x1358,,,,,,,TRUE,TRUE,1.319337439,0,0,,29/03/2020,,,-1,2,FALSE,4,4,599,91,91,DOCKING,9.565037594,11.29048496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-UNI-032f7715-3,CLI-UNI-032f7715,NC(=O)C1CCN(C(=O)c2ccccc2O)CC1,,Clinton Egbe,FALSE,FALSE,FALSE,FALSE,FALSE,"The design was done using the fragments to create a ""model fragment"" which was used to search for drugs with similar fragments. The idea is that this will inform rational linking of the fragments. A prominent feature of the molecules is the salicyliamide moiety. This has been reported to poses antiviral activities and with anticlotting properties. It was reported recently that blood clotting contribute to respiratory failure in Covid-19 patients. Finally, the molecules are stable and synthetic chemistry friendly Used fragments PCM-0102389, PCM-0102219. Can't find the X-codes for all fragments",,,x1358,,,,,,,TRUE,TRUE,1.798056964,0,0,,29/03/2020,,,-1,2,FALSE,4,4,599,91,91,DOCKING,9.565037594,11.29048496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-UNI-032f7715-4,CLI-UNI-032f7715,O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,,Clinton Egbe,FALSE,FALSE,FALSE,FALSE,FALSE,"The design was done using the fragments to create a ""model fragment"" which was used to search for drugs with similar fragments. The idea is that this will inform rational linking of the fragments. A prominent feature of the molecules is the salicyliamide moiety. This has been reported to poses antiviral activities and with anticlotting properties. It was reported recently that blood clotting contribute to respiratory failure in Covid-19 patients. Finally, the molecules are stable and synthetic chemistry friendly Used fragments PCM-0102389, PCM-0102219. Can't find the X-codes for all fragments",,,x1358,,,,,,,TRUE,TRUE,1.624902503,0,0,,29/03/2020,,,-1,2,FALSE,4,4,599,91,91,DOCKING,9.565037594,11.29048496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-1,NIM-UNI-43fe0159,Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,3.065825422,0.43557256,3,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-2,NIM-UNI-43fe0159,NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,3.032517592,0.7033739,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-3,NIM-UNI-43fe0159,O=C(CCl)N1CCC(c2ccc(O)cc2)OC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,3.033439845,0.67886484,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-4,NIM-UNI-43fe0159,O=C(CCl)N1CCC(c2ccc(CO)cc2)OC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,2.995208995,0.6807037,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-5,NIM-UNI-43fe0159,O=C(CCl)N1CCC(c2ccc(S)cc2)OC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,3.359418691,0.5132874,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-6,NIM-UNI-43fe0159,O=C(CCl)N1CCC(c2ccc(CS)cc2)OC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,3.249152886,0.46653,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-7,NIM-UNI-43fe0159,CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,2.890825734,0.362272,3,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-8,NIM-UNI-43fe0159,CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,2.940214227,0.6458013,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-9,NIM-UNI-43fe0159,CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,2.984289745,0.6316352,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-10,NIM-UNI-43fe0159,CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,2.958343302,0.6376637,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-11,NIM-UNI-43fe0159,CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,3.280332877,0.66752565,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-43fe0159-12,NIM-UNI-43fe0159,CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Elaborating fragment X_0759 to interact with R188 and M165.,,,x0759,,,,,,,FALSE,FALSE,3.185150342,0.67705894,,,29/03/2020,,,-1,2,FALSE,198,12,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-LAU-c06d08a8-1,STE-LAU-c06d08a8,NC(/C=C/S(=O)(=O)Nc1c[nH]cn1)Cc1ccc2cc[nH]c2c1,,Stefan Siemann,FALSE,FALSE,FALSE,FALSE,FALSE,"Vinylsulfonamide. The compound was docked as a covalent adduct (to the active site cysteine C145) using pdb 6yb7 and Nanome (Virtual Reality). Inspired by Cys-modifying acrylamides (e. g. , afatinib, ibrutinib, neratinib) In the model, the indole nitrogen interacts with the side chain of Gln189. The amine H-bonds to Asn142, and one of the sulfonyl oxygens H-bonds to Gly143. There is also an intramolecular H bond between the amine and one of the imidazole nitrogens. More based on fragment x1119 (which was not part of the pull-down menu)",,,x1402,,,,,,,FALSE,FALSE,3.810489697,0.72768706,,,29/03/2020,,,-1,2,FALSE,7,1,540,87,87,DOCKING,10.03888889,12.45094444,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-7824651a-1,ANT-OPE-7824651a,COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1,,Anthony Sama,FALSE,TRUE,TRUE,FALSE,FALSE,Attempted modification of fragment 0769 done by eye - exterior of pocket should be able to fit another phenyl ring in nicely.,,,x0769,,,,,,,TRUE,TRUE,1.859528963,0.052885093,0,,29/03/2020,29/04/2020,08/07/2020,3,2,FALSE,42,2,127,22,22,MANUAL_POSSIBLY,7.899090909,9.206190909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-7824651a-2,ANT-OPE-7824651a,CC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3)c2)CC1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Attempted modification of fragment 0769 done by eye - exterior of pocket should be able to fit another phenyl ring in nicely.,,,x0769,,,,,,,TRUE,TRUE,1.786344795,0.05287241,0,,29/03/2020,,,-1,2,FALSE,42,2,127,22,22,MANUAL_POSSIBLY,7.899090909,9.206190909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-LAB-04e32718-1,FRA-LAB-04e32718,O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1,,Franco Vairoletti,FALSE,FALSE,FALSE,FALSE,FALSE,Affinity between each fragment-Mpro pair was estimated using CSM-Lig server (http://biosig. unimelb. edu. au/csm_lig/run_prediction). The molecule is designed as an hybrid between two of the highest rated molecules according to CSM score,,,"x0104,x0678",,,,,,,TRUE,TRUE,2.150072724,0.054491136,0,,29/03/2020,,,-1,2,FALSE,8,1,236,35,35,MANUAL_POSSIBLY,20.26333333,12.24516667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-81f9835f-1,ANT-OPE-81f9835f,CC(=O)NCCc1cccc2nccnc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,A fragment was identified that was rather melatonin like in nature - molecule is derivative of Agomelatine.,,,x0104,,,,,,,FALSE,FALSE,2.053322054,0.09319848,1,,29/03/2020,,,-1,2,FALSE,42,1,109,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAK-UNK-0cb6a3ad-3,MAK-UNK-0cb6a3ad,CC12CCC(CC1)C(C)(C)O2,,Bethany Lachele Foley,FALSE,FALSE,FALSE,FALSE,FALSE,"I'm looking for common, inexpensive, widely available compounds, preferably volatile, that humans already safely inhale, and, if possible, enjoy inhaling, that might also be harmful to the virus. I have quite a list of possibilities. These two are components of lavender and eucalyptus. They definitely fit into the binding site. I haven't had time yet to do simulations to see if they stay in the binding site. I'll work on that next. Complete details of my work are here: https://github. com/Lachele/SARS-CoV-2 I also plan to check all the other possible binding sites on the virion's surface These compounds are probably cheap and easy to obtain. But, I realize that your methods might not work well with volatiles. If you happen to be able to test them, I will be very curious to know the result. I didn't take inspiration from your fragments, mostly because of the short time. I did take a little inspiration from the ligand bound in PDB structure 6lu7. I doubt that my current poses are good. I've attached coordinates for eucalyptol. You can find more in the 6_Bound_Coordinates folder at the GitHub site. I will add more as I go. I will also begin doing MD simulations to test binding. I used Nanome to generate the initial bound poses. soap ingredients.",,,x0749,,,,,,,TRUE,TRUE,3.952938997,0,0,,29/03/2020,,,-1,2,FALSE,2,13,2589,1006,,MANUAL_POSSIBLY,377.3405882,68.05756321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BET-COM-8a5969bb-2,BET-COM-8a5969bb,C=C(C)C(CC=C(C)C)COC(C)=O,,Bethany Lachele Foley,FALSE,FALSE,FALSE,FALSE,FALSE,"I'm looking for common, inexpensive, widely available compounds, preferably volatile, that humans already safely inhale, and, if possible, enjoy inhaling, that might also be harmful to the virus. I have quite a list of possibilities. These two are components of lavender and eucalyptus. They definitely fit into the binding site. I haven't had time yet to do simulations to see if they stay in the binding site. I'll work on that next. Complete details of my work are here: https://github. com/Lachele/SARS-CoV-2 I also plan to check all the other possible binding sites on the virion's surface These compounds are probably cheap and easy to obtain. But, I realize that your methods might not work well with volatiles. If you happen to be able to test them, I will be very curious to know the result. I didn't take inspiration from your fragments, mostly because of the short time. I did take a little inspiration from the ligand bound in PDB structure 6lu7. I doubt that my current poses are good. I've attached coordinates for eucalyptol. You can find more in the 6_Bound_Coordinates folder at the GitHub site. I will add more as I go. I will also begin doing MD simulations to test binding. I used Nanome to generate the initial bound poses",,,x0072,,,,,,,TRUE,TRUE,3.337745195,0,0,,29/03/2020,,,-1,2,FALSE,2,1,1272,222,222,MANUAL_POSSIBLY,7.795049945,9.170795893,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-6e6e7b8a-1,VIT-UNK-6e6e7b8a,Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CF)CN2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye,,,"x1382,x1386,x1392",,,,,,,FALSE,FALSE,4.622334549,0.8576292,,,29/03/2020,,,-1,2,FALSE,1878,3,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-6e6e7b8a-2,VIT-UNK-6e6e7b8a,Oc1cccc(CC2NCC(C(O)CF)c3cc(C4CCNC4)c4c(c32)CCNC4)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye,,,"x1382,x1386,x1392",,,,,,,FALSE,FALSE,4.54887294,1,,,29/03/2020,,,-1,2,FALSE,1878,3,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-6e6e7b8a-3,VIT-UNK-6e6e7b8a,Oc1cccc(CC2NCC(C(O)CF)c3ccc4c(c32)CCNC4)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye,,,"x1382,x1386,x1392",,,,,,,FALSE,FALSE,4.138903939,0.9304253,,,29/03/2020,,,-1,2,FALSE,1878,3,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ORN-MSD-f9d8c68a-1,ORN-MSD-f9d8c68a,NC(=O)NCCC1=CNC2C(CCN3CCCOCC3)=CC(F)=CC12,,Ornella Di Pietro,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale relies on a merging strategy approach of fragment hits x0104, x0387, and x1077. Docking calculations (Glide, Schrodinger) suggest potential engagement of H-bond interactions between the oxygen atom of the 1,4 oxazepane ring and the NH backbone of Gly143, a double H-bond interaction between the two nitrogen atoms of the urea moiety and the CO backbone of Glu166, as well as a pi-pi stacking interaction between the indole ring and His41 (score: - 7. 06 kcal/mol). An H-bond interaction between the fluorine atom and a conserved water molecule which is in turn H-bonded with Asp187 and His164, might also be inferred",,,"x0104,x0387,x1077",,,,,,,FALSE,FALSE,4.168859512,0.86556154,,,29/03/2020,,,-1,2,FALSE,2,1,635,104,104,DOCKING,21.86004248,14.01764868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ORN-MSD-5b974918-1,ORN-MSD-5b974918,NC(=O)NCCc1c[nH]c2c(CCN3CCCOCC3)cc(F)cc12,,Ornella Di Pietro,FALSE,FALSE,FALSE,FALSE,FALSE,"Design rationale relies on a merging strategy approach of fragment hits x0104, x0387 and x1077. Docking calculations (Glide, Schrodinger) suggest potential engagement of a H-bond interaction between the oxygen atom of the 1,4-oxazepane ring and the NH backbone of Gly143, a double H-bond interaction between the two nitrogen atoms of the urea moiety and the CO backbone of Glu166, as well as a pi-pi stacking interaction between the indole ring and His41 (score: 7. 2 kcal/mol). Engagement of a H-bond interaction between the fluorine atom and a conserved water molecule which is in turn H-bonded with Asp187 and His164, might also be inferred",,,"x0104,x0387,x1077",,,,,,,FALSE,FALSE,2.581895467,0.19371478,2,,29/03/2020,,,-1,2,FALSE,2,1,644,105,105,DOCKING,22.50454545,14.0115,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUI-IND-2c46affe-1,LUI-IND-2c46affe,CC(=O)Nc1cnc(NN2CCC(c3cccc(C)c3Cl)CC2)nc1,,Luis Antunes,FALSE,FALSE,FALSE,FALSE,FALSE,"A generative language model of SMILES strings was created from the set of 1,946 current submissions (as of March 27, 2020) and 66 active site fragments. This generative model was sampled, and produced ~20,000 novel structures. The QED score for each generated molecule was computed, and the top 1,000 generated molecules according to QED score were kept. Any generated molecules that were identical to the submissions were discarded during generation. Also, the Tanimoto similarity of each generated molecule was computed against each submission and fragment molecule, and any generated molecule with a Tanimoto similarity >= 0. 9 was discarded during generation. The generated compounds generally had low average Tanimoto similarity to the submission and fragment compounds. This set of 1,000 generated molecules was combined with a set of 1,018 molecules generated on a previous date (using a different language model). Each of the 2,018 generated molecules were then submitted to docking with the SARS-CoV-2 apo-MPro protein structure from the 6YB7_model. pdb file (provided by Diamond Light Source), using AutoDock Vina, with an exhaustiveness value of 16. Docking was focused on the active site. The molecules with a best mode binding energy of -7. 9 kcal/mol or less were kept, resulting in 30 candidates. These 30 molecules were then docked once again, but using an exhaustiveness value of 256. Docking was repeated 3 times for each of the candidates. Also, the Synthetic Accessibility (SA) score was calculated for each candidate, as well as a toxicity estimate using the ProTox-II web service. A final weighted score was computed for each candidate using the normalized mean Vina best mode binding energy (50%), the QED score (20%), the normalized SA score (20%), and the normalized estimated LD50 (10%). The top 3 candidates are submitted here. Candidate 1: CC(=O)Nc1cnc(NN2CCC(c3cccc(C)c3Cl)CC2)nc1 Weighted Score: 0. 898 Mean Best Mode Binding Energy: -8. 47 +/- 0. 19 kcal/mol (n=3) QED: 0. 872 SA: 2. 694 LD50: 2500 mg/kg Candidate 2: N#CC1C(N2[C@@H]3CCC[C@H]3OCC2)=CC=C(S(C2=CC(=O)OC=C2)(=O)=O)C=1 Weighted Score: 0. 882 Mean Best Mode Binding Energy: -8. 00 +/- 0. 00 kcal/mol (n=3) QED: 0. 796 SA: 3. 648 LD50: 5000 mg/kg Candidate 3: COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1 Weighted Score: 0. 877 Mean Best Mode Binding Energy: -7. 90 +/- 0. 00 kcal/mol (n=3) QED: 0. 898 SA: 2. 014 LD50: 2000 mg/kg. The PDB files for candidates 2 and 3 will be submitted through the forum thread for this submission",,,"x0072,x0104,x0107,x0161,x0195,x0305,x1077",,,,,,,FALSE,FALSE,2.69365232,0.21584006,2,,29/03/2020,,,-1,2,FALSE,6,3,2545,444,444,DOCKING,12.23478144,13.56412164,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUI-IND-2c46affe-2,LUI-IND-2c46affe,N#Cc1cc(S(=O)(=O)c2ccoc(=O)c2)ccc1N1CCO[C@@H]2CCC[C@H]21,,Luis Antunes,FALSE,FALSE,FALSE,FALSE,FALSE,"A generative language model of SMILES strings was created from the set of 1,946 current submissions (as of March 27, 2020) and 66 active site fragments. This generative model was sampled, and produced ~20,000 novel structures. The QED score for each generated molecule was computed, and the top 1,000 generated molecules according to QED score were kept. Any generated molecules that were identical to the submissions were discarded during generation. Also, the Tanimoto similarity of each generated molecule was computed against each submission and fragment molecule, and any generated molecule with a Tanimoto similarity >= 0. 9 was discarded during generation. The generated compounds generally had low average Tanimoto similarity to the submission and fragment compounds. This set of 1,000 generated molecules was combined with a set of 1,018 molecules generated on a previous date (using a different language model). Each of the 2,018 generated molecules were then submitted to docking with the SARS-CoV-2 apo-MPro protein structure from the 6YB7_model. pdb file (provided by Diamond Light Source), using AutoDock Vina, with an exhaustiveness value of 16. Docking was focused on the active site. The molecules with a best mode binding energy of -7. 9 kcal/mol or less were kept, resulting in 30 candidates. These 30 molecules were then docked once again, but using an exhaustiveness value of 256. Docking was repeated 3 times for each of the candidates. Also, the Synthetic Accessibility (SA) score was calculated for each candidate, as well as a toxicity estimate using the ProTox-II web service. A final weighted score was computed for each candidate using the normalized mean Vina best mode binding energy (50%), the QED score (20%), the normalized SA score (20%), and the normalized estimated LD50 (10%). The top 3 candidates are submitted here. Candidate 1: CC(=O)Nc1cnc(NN2CCC(c3cccc(C)c3Cl)CC2)nc1 Weighted Score: 0. 898 Mean Best Mode Binding Energy: -8. 47 +/- 0. 19 kcal/mol (n=3) QED: 0. 872 SA: 2. 694 LD50: 2500 mg/kg Candidate 2: N#CC1C(N2[C@@H]3CCC[C@H]3OCC2)=CC=C(S(C2=CC(=O)OC=C2)(=O)=O)C=1 Weighted Score: 0. 882 Mean Best Mode Binding Energy: -8. 00 +/- 0. 00 kcal/mol (n=3) QED: 0. 796 SA: 3. 648 LD50: 5000 mg/kg Candidate 3: COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1 Weighted Score: 0. 877 Mean Best Mode Binding Energy: -7. 90 +/- 0. 00 kcal/mol (n=3) QED: 0. 898 SA: 2. 014 LD50: 2000 mg/kg. The PDB files for candidates 2 and 3 will be submitted through the forum thread for this submission",,,"x0072,x0104,x0107,x0161,x0195,x0305,x1077",,,,,,,FALSE,FALSE,3.647751795,0.36372766,3,,29/03/2020,,,-1,2,FALSE,6,3,2545,444,444,DOCKING,12.23478144,13.56412164,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUI-IND-2c46affe-3,LUI-IND-2c46affe,COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1,,Luis Antunes,FALSE,TRUE,TRUE,FALSE,FALSE,"A generative language model of SMILES strings was created from the set of 1,946 current submissions (as of March 27, 2020) and 66 active site fragments. This generative model was sampled, and produced ~20,000 novel structures. The QED score for each generated molecule was computed, and the top 1,000 generated molecules according to QED score were kept. Any generated molecules that were identical to the submissions were discarded during generation. Also, the Tanimoto similarity of each generated molecule was computed against each submission and fragment molecule, and any generated molecule with a Tanimoto similarity >= 0. 9 was discarded during generation. The generated compounds generally had low average Tanimoto similarity to the submission and fragment compounds. This set of 1,000 generated molecules was combined with a set of 1,018 molecules generated on a previous date (using a different language model). Each of the 2,018 generated molecules were then submitted to docking with the SARS-CoV-2 apo-MPro protein structure from the 6YB7_model. pdb file (provided by Diamond Light Source), using AutoDock Vina, with an exhaustiveness value of 16. Docking was focused on the active site. The molecules with a best mode binding energy of -7. 9 kcal/mol or less were kept, resulting in 30 candidates. These 30 molecules were then docked once again, but using an exhaustiveness value of 256. Docking was repeated 3 times for each of the candidates. Also, the Synthetic Accessibility (SA) score was calculated for each candidate, as well as a toxicity estimate using the ProTox-II web service. A final weighted score was computed for each candidate using the normalized mean Vina best mode binding energy (50%), the QED score (20%), the normalized SA score (20%), and the normalized estimated LD50 (10%). The top 3 candidates are submitted here. Candidate 1: CC(=O)Nc1cnc(NN2CCC(c3cccc(C)c3Cl)CC2)nc1 Weighted Score: 0. 898 Mean Best Mode Binding Energy: -8. 47 +/- 0. 19 kcal/mol (n=3) QED: 0. 872 SA: 2. 694 LD50: 2500 mg/kg Candidate 2: N#CC1C(N2[C@@H]3CCC[C@H]3OCC2)=CC=C(S(C2=CC(=O)OC=C2)(=O)=O)C=1 Weighted Score: 0. 882 Mean Best Mode Binding Energy: -8. 00 +/- 0. 00 kcal/mol (n=3) QED: 0. 796 SA: 3. 648 LD50: 5000 mg/kg Candidate 3: COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1 Weighted Score: 0. 877 Mean Best Mode Binding Energy: -7. 90 +/- 0. 00 kcal/mol (n=3) QED: 0. 898 SA: 2. 014 LD50: 2000 mg/kg. The PDB files for candidates 2 and 3 will be submitted through the forum thread for this submission",,,"x0072,x0104,x0107,x0161,x0195,x0305,x1077",,,,,,,TRUE,TRUE,2.013543336,0,0,,29/03/2020,29/04/2020,26/05/2020,2,2,FALSE,6,3,2545,444,444,DOCKING,12.23478144,13.56412164,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-LAU-83562274-1,STE-LAU-83562274,C=CC(=O)Nc1cc(N(C)C)c(NCCC)cc1Nc1nccc(C(N)=O)n1,,Stefan Siemann,FALSE,FALSE,FALSE,FALSE,FALSE,"Acrylamide, loosely based on the Cys-modifying drug osimertinib. The compound was docked with the vinyl group in close proximity to Cys145 using the structure generated with the x0072 fragment (pdb 5R7Y). Docking and partial minimization was performed with Nanome (virtual reality). Two clefts are occupied by the dimethylamine and the propylamine moieties. There are multiple H bonds to Asn142 (involving the carbonyl oxygen of the amido group on the pyrimidine ring, the amine between the pyrimidine and phenyl rings, and the nitrogen of the acrylamide moiety)",,,x0072,,,,,,,FALSE,FALSE,2.848749003,0.50179714,,,29/03/2020,,,-1,2,FALSE,7,1,565,86,86,DOCKING,13.94103264,12.13900829,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIA-UNI-93b03cae-1,JIA-UNI-93b03cae,O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1,,Jiang Yin,FALSE,FALSE,FALSE,FALSE,FALSE,dual warheads targeting both the nucleophile and the general base.,,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.31268477,0.24425407,3,,29/03/2020,,,-1,2,FALSE,6,1,68,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-f691468c-1,RAF-POL-f691468c,Cc1ncc(C)c(N[C@H]2CCc3n[nH]cc3C2)n1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"These are the structures found during virtual screening of ZINC database using autodock vina with 5A flexible residues from a binding site. ZINC000567249927 - -7. 2 kcal/mol ZINC000567382938 - -7. 1 kcal/mol. Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.",,,x0967,,,,,,,FALSE,FALSE,3.632422047,0.12295225,0,,29/03/2020,,,-1,2,FALSE,37,3,617,244,244,MANUAL_POSSIBLY,82.80859649,29.48872105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-f691468c-2,RAF-POL-f691468c,CO[C@@H]1COC[C@H]1NC(=O)N1CCC[C@@H]1CN,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"These are the structures found during virtual screening of ZINC database using autodock vina with 5A flexible residues from a binding site. ZINC000567249927 - -7. 2 kcal/mol ZINC000567382938 - -7. 1 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,3.67366407,0.19514835,0,,29/03/2020,,,-1,2,FALSE,37,3,211,34,34,DOCKING,4.014761905,14.59145238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-LAU-a2c26472-1,STE-LAU-a2c26472,C=CC(=O)Nc1cc(N(C)C)c(NCCN(C)C)cc1Nc1nccc(C(N)=O)n1,,Stefan Siemann,FALSE,FALSE,FALSE,FALSE,FALSE,"Acrylamide, loosely based on the Cys-modifying drug osimertinib. The compound was docked with the vinyl group in close proximity to Cys145 using the structure generated with the x0072 fragment (pdb 5R7Y). Docking and partial minimization was performed with Nanome (virtual reality). Two clefts are occupied by the dimethyl/diethylamine and the propylamine/ethylenediamine moieties. There are multiple H bonds to Asn142 (involving the carbonyl oxygen of the amido group on the pyrimidine ring, the amine between the pyrimidine and phenyl rings, and the nitrogen of the acrylamide moiety). There is also an H-bond between one of the ethylenediamine nitrogens (protonated) and the backbone carbonyl oxygen of Glu166",,,x0072,,,,,,,FALSE,FALSE,2.922457335,0.54654896,,,29/03/2020,,,-1,2,FALSE,7,3,715,107,107,DOCKING,14.52694387,12.2346386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-LAU-a2c26472-2,STE-LAU-a2c26472,C=CC(=O)Nc1cc(N(CC)CC)c(NCCC)cc1Nc1nccc(C(N)=O)n1,,Stefan Siemann,FALSE,FALSE,FALSE,FALSE,FALSE,"Acrylamide, loosely based on the Cys-modifying drug osimertinib. The compound was docked with the vinyl group in close proximity to Cys145 using the structure generated with the x0072 fragment (pdb 5R7Y). Docking and partial minimization was performed with Nanome (virtual reality). Two clefts are occupied by the dimethyl/diethylamine and the propylamine/ethylenediamine moieties. There are multiple H bonds to Asn142 (involving the carbonyl oxygen of the amido group on the pyrimidine ring, the amine between the pyrimidine and phenyl rings, and the nitrogen of the acrylamide moiety). There is also an H-bond between one of the ethylenediamine nitrogens (protonated) and the backbone carbonyl oxygen of Glu166",,,x0072,,,,,,,FALSE,FALSE,2.911756146,0.5569129,,,29/03/2020,,,-1,2,FALSE,7,3,715,107,107,DOCKING,14.52694387,12.2346386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-LAU-a2c26472-3,STE-LAU-a2c26472,C=CC(=O)Nc1cc(N(CC)CC)c(NCCN(C)C)cc1Nc1nccc(C(N)=O)n1,,Stefan Siemann,FALSE,FALSE,FALSE,FALSE,FALSE,"Acrylamide, loosely based on the Cys-modifying drug osimertinib. The compound was docked with the vinyl group in close proximity to Cys145 using the structure generated with the x0072 fragment (pdb 5R7Y). Docking and partial minimization was performed with Nanome (virtual reality). Two clefts are occupied by the dimethyl/diethylamine and the propylamine/ethylenediamine moieties. There are multiple H bonds to Asn142 (involving the carbonyl oxygen of the amido group on the pyrimidine ring, the amine between the pyrimidine and phenyl rings, and the nitrogen of the acrylamide moiety). There is also an H-bond between one of the ethylenediamine nitrogens (protonated) and the backbone carbonyl oxygen of Glu166",,,x0072,,,,,,,FALSE,FALSE,2.985440414,0.5473201,,,29/03/2020,,,-1,2,FALSE,7,3,715,107,107,DOCKING,14.52694387,12.2346386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-LAU-de673641-1,STE-LAU-de673641,CCN(CC)c1cc(NC(=O)Cc2ccc(O)cc2)c(Nc2nccc(C(N)=O)n2)cc1NCCN(C)C,,Stefan Siemann,FALSE,FALSE,FALSE,FALSE,FALSE,Loosely based on the Cys-modifying drug osimertinib. Here the acrylamide moiety (see entry STE-LAU-835) was replaced by NH(CO)CH2Phe-OH. The compound therefore lacks the Cys-modifying group. The compound was docked using the structure generated with the x0072 fragment (pdb 5R7Y). Docking and partial minimization was performed with Nanome (virtual reality). Two clefts are occupied by the diethylamine and the ethylenediamine moieties. There are multiple H bonds to Asn142. The phenolic OH group interacts with the backbone carbonyl oxygen of Thr26. There is also an additional H bond between the backbone carbonyl oxygen of Glu166 and one of the ethylenediamine nitrogens (protonated form),,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.882722034,0.5436504,,,29/03/2020,,,-1,2,FALSE,7,1,694,103,103,DOCKING,10.12231397,12.49436707,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-997bdc93-1,ANT-OPE-997bdc93,CC(=O)NCCC1CCc2ccc3c(c21)CCC3,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,"Modification of commercially available drug Ramelteon Possibly can be prepared from 4-aminoindan https://onlinelibrary. wiley. com/doi/full/10. 1002/cctc. 201901355.",,,x0104,,,,,,,FALSE,FALSE,2.950509621,0.38153255,3,,29/03/2020,,,-1,2,FALSE,42,2,170,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-997bdc93-2,ANT-OPE-997bdc93,CCC(=O)NCCC1CCc2ccc3c(c21)CCC3,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,"Modification of commercially available drug Ramelteon Possibly can be prepared from 4-aminoindan https://onlinelibrary. wiley. com/doi/full/10. 1002/cctc. 201901355.",,,x0104,,,,,,,FALSE,FALSE,2.952742504,0.43188623,5,,29/03/2020,,,-1,2,FALSE,42,2,170,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-47f3bb65-2,ANT-OPE-47f3bb65,CN(C)CCc1c[nH]c2ccc(CS(N)(=O)=O)cc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Sumatriptan is already approved in UK and US - has some similarity to fragment #104.,,,x0104,,,,,,,FALSE,FALSE,2.343212257,0.20039682,2,,29/03/2020,,,-1,2,FALSE,42,4,86,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-47f3bb65-3,ANT-OPE-47f3bb65,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)C)cc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Sumatriptan is already approved in UK and US - has some similarity to fragment #104.,,,x0104,,,,,,,FALSE,FALSE,2.429550503,0.13133572,1,,29/03/2020,,,-1,2,FALSE,42,4,86,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-47f3bb65-4,ANT-OPE-47f3bb65,CN(C)CCc1c[nH]c2ccc(S(N)(=O)=O)cc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Sumatriptan is already approved in UK and US - has some similarity to fragment #104.,,,x0104,,,,,,,FALSE,FALSE,2.18355169,0.17097892,2,,29/03/2020,,,-1,2,FALSE,42,4,86,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-47f3bb65-5,ANT-OPE-47f3bb65,CN(C)CCc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Sumatriptan is already approved in UK and US - has some similarity to fragment #104.,,,x0104,,,,,,,FALSE,FALSE,2.198397847,0.09705897,1,,29/03/2020,,,-1,2,FALSE,42,4,86,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BER-UNK-c44c38d5-1,BER-UNK-c44c38d5,CN1c2cccc(C(N)=O)c2N=c2cc3c(c(C(N)=O)c21)=Nc1ccccc1O3,,Bertalan Juhasz,FALSE,FALSE,FALSE,FALSE,FALSE,"These are phenazine derivates. Phenothiazins were shown to be strong clathrin dependent endocytosis inhibitors at around 1-4 uM cc…(part of Nsp10) (If you want the reference articles I can send it here) Clathrin is part of COVID-19 membrane protein. Also there are couple of fragments of which showing some (not 100%) conformational similarity eg X-0830-0, X0820-0, X1493",,,"x0820,x0830,x1493",,,,,,,FALSE,FALSE,3.257372426,0.7067578,,,29/03/2020,,,-1,2,FALSE,3,3,373,58,58,MANUAL,10.76979167,12.83635208,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BER-UNK-c44c38d5-2,BER-UNK-c44c38d5,Cn1c2cccc(C(=O)O)c2nc2ccc3c(-c4ccccc4)c(=O)[nH]c(=O)c3c21,,Bertalan Juhasz,FALSE,FALSE,FALSE,FALSE,FALSE,"These are phenazine derivates. Phenothiazins were shown to be strong clathrin dependent endocytosis inhibitors at around 1-4 uM cc…(part of Nsp10) (If you want the reference articles I can send it here) Clathrin is part of COVID-19 membrane protein. Also there are couple of fragments of which showing some (not 100%) conformational similarity eg X-0830-0, X0820-0, X1493",,,"x0820,x0830,x1493",,,,,,,FALSE,FALSE,2.526971589,0.53426063,,,29/03/2020,,,-1,2,FALSE,3,3,373,58,58,MANUAL,10.76979167,12.83635208,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BER-UNK-c44c38d5-3,BER-UNK-c44c38d5,NC(=O)c1cc(C(=O)c2ccccc2)cc2nc3c(C(=O)O)cccc3nc12,,Bertalan Juhasz,FALSE,FALSE,FALSE,FALSE,FALSE,"These are phenazine derivates. Phenothiazins were shown to be strong clathrin dependent endocytosis inhibitors at around 1-4 uM cc…(part of Nsp10) (If you want the reference articles I can send it here) Clathrin is part of COVID-19 membrane protein. Also there are couple of fragments of which showing some (not 100%) conformational similarity eg X-0830-0, X0820-0, X1493",,,"x0820,x0830,x1493",,,,,,,FALSE,FALSE,2.272983202,0.4076984,,,29/03/2020,,,-1,2,FALSE,3,3,373,58,58,MANUAL,10.76979167,12.83635208,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-dfade101-1,STE-UNK-dfade101,N#Cc1c[nH]nc1Cc1cccnc1,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,Replacement of amide in fragment 0107 with pyrazol to additionally addresse carbonyl of Glu166. The nitrile derivative is available from Enamine. Compound with second pyridine moiety to address deeper pocket. Compounds were devised in SeeSAR PDB file shows third compound,,,x0107,,,,,,,TRUE,TRUE,2.892586777,0.104033485,0,,29/03/2020,,,-1,2,FALSE,8,2,271,40,40,DOCKING,11.04158537,12.61758293,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-dfade101-2,STE-UNK-dfade101,Cc1cc(Cc2cnccc2C)n[nH]1,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,Replacement of amide in fragment 0107 with pyrazol to additionally addresse carbonyl of Glu166. The nitrile derivative is available from Enamine. Compound with second pyridine moiety to address deeper pocket. Compounds were devised in SeeSAR PDB file shows third compound,,,x0107,,,,,,,FALSE,FALSE,2.586537893,0.19185095,2,,29/03/2020,,,-1,2,FALSE,8,2,271,40,40,DOCKING,11.04158537,12.61758293,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-e42f3418-1,STE-UNK-e42f3418,Cc1ccncc1Cc1n[nH]cc1-c1nccc(C2CC2)c1C,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up compound, explained in STE-UNK-dfa",,,x0107,,,,,,,FALSE,FALSE,3.089015297,0.26945028,3,,29/03/2020,,,-1,2,FALSE,8,1,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-07e72928-1,STE-UNK-07e72928,Cc1ccncc1Cc1n[nH]cc1-c1c(C)c(C2CC2)cc2scnc12,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,Follow-up for STE-UNK-dfa containing building block similar to one availbale from Enamine. Thiazole extension for putative interaction with Gln189. Compound was devised with SeeSAR,,,x0107,,,,,,,FALSE,FALSE,3.367326105,0.3024982,5,,29/03/2020,,,-1,2,FALSE,8,1,182,24,24,DOCKING,11.75717949,13.17598205,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-a3cce3f2-1,STE-UNK-a3cce3f2,C#Cc1c(Cc2cc(C)cc3ccnnc23)nc(-c2cnccc2C)c2n[nH]c(C)c12,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,Follow-up for STE-UNK-dfa. Cinnoline moiety to address Asn142. Fusion of pyrazol into bicyclic system might deteriorate optimal geometry of initial starting point from STE-UNK-dfa,,,x0107,,,,,,,FALSE,FALSE,3.407755216,0.6724786,,,29/03/2020,,,-1,2,FALSE,8,1,181,24,24,MANUAL_POSSIBLY,12.21102564,13.17598205,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-3132366c-1,JOO-IND-3132366c,O=C(CCl)N1CCN([C@@H](c2cccc3ccccc23)N2CCCOCC2)CC1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,Overlay of 0830 and 1077 with covalent warhead. This addresses all vectors inside the protease pocket,,,"x0830,x1077",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.961695043,0.39776802,3,,29/03/2020,,,-1,2,FALSE,18,1,103,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-68bcc4bc-1,JOO-IND-68bcc4bc,N#CC1CCCC(c2nc3ccccc3s2)C1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment 0749 is nicely positioned for alternative warheads. Here I have replaced the chloroacetamide with a more drug-like nitrile. Cyclohexane nitrile is readily available as building block,,,x0748,,,,,,,FALSE,FALSE,3.153138473,0.19804105,1,,29/03/2020,,,-1,2,FALSE,18,1,193,27,27,MANUAL_POSSIBLY,13.26779221,12.7267013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-b2fae8f6-1,JOO-IND-b2fae8f6,N#Cc1nccc(-c2nc3ccccc3s2)n1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,"Here I've replaced the chloroacetamide warhead of fragment 0749 with cyano-pyrimidine and cyano-triazine warhead, which are described in the publication below. Overlaid 3D structures using Coot and they fit nicely. Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors. Bioorganic & Medicinal Chemistry Letters Volume 20, Issue 5, 1 March 2010, Pages 1524-1527 https://www. sciencedirect. com/science/article/pii/S0960894X10001125.",,,x0749,,,,,,,FALSE,FALSE,2.362878582,0.080038786,1,,29/03/2020,,,-1,2,FALSE,18,2,475,65,65,MANUAL_POSSIBLY,13.294,12.7858478,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-b2fae8f6-2,JOO-IND-b2fae8f6,N#Cc1ncnc(-c2nc3ccccc3s2)n1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,"Here I've replaced the chloroacetamide warhead of fragment 0749 with cyano-pyrimidine and cyano-triazine warhead, which are described in the publication below. Overlaid 3D structures using Coot and they fit nicely. Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors. Bioorganic & Medicinal Chemistry Letters Volume 20, Issue 5, 1 March 2010, Pages 1524-1527 https://www. sciencedirect. com/science/article/pii/S0960894X10001125.",,,x0749,,,,,,,FALSE,FALSE,2.617813966,0.17655516,1,,29/03/2020,,,-1,2,FALSE,18,2,475,65,65,MANUAL_POSSIBLY,13.294,12.7858478,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-LEF-cf996d6c-1,BRU-LEF-cf996d6c,CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1,,Bruce Lefker,FALSE,TRUE,TRUE,FALSE,FALSE,"add methyl group to Mpro-x1380 to reduce reactivity of alpha chloro amide, increase selectivity, and increase potency by extending toward prime side of active site.",,,x1380,,,,,,,FALSE,FALSE,2.484626035,0,0,,29/03/2020,17/04/2020,13/05/2020,2,2,FALSE,113,1,166,25,25,MANUAL_POSSIBLY,12.62666667,14.10953704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAA-THE-6df3c070-1,NAA-THE-6df3c070,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,,Naasson Mbenza Mbambi,FALSE,FALSE,FALSE,FALSE,FALSE,"I did not do docking but just observed the active site of SARS-CoV-2Mpro key residues such as His41, His164 and Cys145. I think this compound may best interact with these residues. Reference: L. Zhang et al. , Science 10. 1126/science. abb3405 (2020)",,,x0161,,,,,,,TRUE,TRUE,3.769079217,0,0,,29/03/2020,,,-1,2,FALSE,1,1,253,42,42,DOCKING,4.925035461,13.48441773,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAG-UNI-75aa781c-1,SAG-UNI-75aa781c,CCNC(=O)C(CC1C=CNC1=O)NCC1C[C@H](C(N)=O)[C@H](C2CCSC2)C1,,Sagar Chittori,FALSE,FALSE,FALSE,FALSE,FALSE,By eye: x0397 and x0874 + PDB: 6LU7.,,,"x0397,x0874",,,,,,,FALSE,FALSE,4.902042611,1,,,29/03/2020,,,-1,2,FALSE,3,3,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAG-UNI-75aa781c-2,SAG-UNI-75aa781c,CC(C)NC(=O)C(CC1C=CNC1=O)NCC1C[C@H](C(N)=O)[C@H](C2CCSC2)C1,,Sagar Chittori,FALSE,FALSE,FALSE,FALSE,FALSE,By eye: x0397 and x0874 + PDB: 6LU7.,,,"x0397,x0874",,,,,,,FALSE,FALSE,4.882210926,1,,,29/03/2020,,,-1,2,FALSE,3,3,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAG-UNI-75aa781c-3,SAG-UNI-75aa781c,CC(=O)NC(=O)C(CC1C=CNC1=O)NCC1C[C@H](C(N)=O)[C@H](C2CCSC2)C1,,Sagar Chittori,FALSE,FALSE,FALSE,FALSE,FALSE,By eye: x0397 and x0874 + PDB: 6LU7.,,,"x0397,x0874",,,,,,,FALSE,FALSE,4.978704943,1,,,29/03/2020,,,-1,2,FALSE,3,3,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-6,DRV-UNK-dd7f8c68,CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,2.984886444,0.19666436,1,,29/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-2,DRV-UNK-dd7f8c68,C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,3.112821609,0.35434934,3,,29/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-3,DRV-UNK-dd7f8c68,C=CS(=O)(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,3.253411247,0.35480317,3,,29/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-5,DRV-UNK-dd7f8c68,N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,3.104694259,0.20293969,1,,29/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-4,DRV-UNK-dd7f8c68,NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,3.033471609,0.3122698,2,,29/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-9,DRV-UNK-dd7f8c68,NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)c2cnccn2)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,3.120166162,0.19307815,1,,29/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-8,DRV-UNK-dd7f8c68,CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,3.295626539,0.23129278,1,,29/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-1,DRV-UNK-dd7f8c68,CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,2.918687332,0.21045543,1,,30/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-dd7f8c68-7,DRV-UNK-dd7f8c68,COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives. Sulfonamides are the molecules of future interest. With the proven antiviral nature in literature , designed some of the analogues that could turn into lead molecule. Key intermediate is Cas 82875-49-8, we have to couple N-Boc piperazine, followed by deprotection give sec. Amine Further we can make derivatives",,,"x1093,x1086",,,,,,,FALSE,FALSE,3.142607323,0.17203888,1,,30/03/2020,,,-1,2,FALSE,19,18,1319,516,,MANUAL_POSSIBLY,188.0913069,43.34887624,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIA-UNI-9972d268-1,JIA-UNI-9972d268,O=C(Nc1ccccc1CS(=O)(=O)F)NC(CC1CCNC1=O)C(=O)CCl,,Jiang Yin,FALSE,FALSE,FALSE,FALSE,FALSE,"a tridentate design targeting the nucleophile, general base, and the S1 specificity pocket",,,x0434,,,,,,,FALSE,FALSE,3.687596764,0.38796344,2,,30/03/2020,,,-1,2,FALSE,6,3,92,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIA-UNI-9972d268-2,JIA-UNI-9972d268,CC(=O)NC(C(=O)NC(CC1CCNC1=O)C(=O)CCl)c1ccccc1CS(=O)(=O)F,,Jiang Yin,FALSE,FALSE,FALSE,FALSE,FALSE,"a tridentate design targeting the nucleophile, general base, and the S1 specificity pocket",,,x0434,,,,,,Ugi,FALSE,FALSE,4.090856549,0.6140416,5,,30/03/2020,,,-1,2,FALSE,6,3,92,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIA-UNI-9972d268-3,JIA-UNI-9972d268,CC(=O)NC(C(=O)NC(Cc1cccnc1)C(=O)CCl)c1ccccc1CS(=O)(=O)F,,Jiang Yin,FALSE,FALSE,FALSE,FALSE,FALSE,"a tridentate design targeting the nucleophile, general base, and the S1 specificity pocket",,,x0434,,,,,,Ugi,FALSE,FALSE,3.578942545,0.5603227,5,,30/03/2020,,,-1,2,FALSE,6,3,92,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIA-UNI-12b1f9ae-1,JIA-UNI-12b1f9ae,O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F,,Jiang Yin,FALSE,FALSE,FALSE,FALSE,FALSE,"targeting the nucleophile, S1 specificity pocket and general base; utilizing the new click chemistry for synthesis.",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.261007115,0.109786995,1,,30/03/2020,,,-1,2,FALSE,6,2,117,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIA-UNI-12b1f9ae-2,JIA-UNI-12b1f9ae,O=C(Nc1ccccc1CS(=O)(=O)F)NC(Cc1cccnc1)C(=O)CCl,,Jiang Yin,FALSE,FALSE,FALSE,FALSE,FALSE,"targeting the nucleophile, S1 specificity pocket and general base; utilizing the new click chemistry for synthesis.",,,x0434,,,,,,,FALSE,FALSE,3.061107802,0.2621923,2,,30/03/2020,,,-1,2,FALSE,6,2,117,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-1,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CCC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.161425667,0.19470197,2,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-2,TAM-UNI-c140e31a,CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.44400267,0.20030977,2,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-3,TAM-UNI-c140e31a,CC(=O)NCCc1c[nH]c2c(NCC(=O)Nc3cccnc3)cc(F)cc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,,FALSE,FALSE,2.461148339,0.17083627,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-4,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.469249448,0.086014904,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-5,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,,FALSE,FALSE,2.421171485,0.08529384,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-6,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.203008143,0.05473013,0,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-7,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.145157691,0.09094519,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-8,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Cc1c[nH]c3ncccc13)CCC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,,FALSE,FALSE,2.430025063,0.1885709,2,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-9,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)NCc1c[nH]c3ncccc13)CCC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,,FALSE,FALSE,2.460514412,0.26729333,3,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-10,TAM-UNI-c140e31a,CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,,FALSE,FALSE,2.597697045,0.15975139,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-12,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.167659727,0.09158866,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-13,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.138902487,0.18631592,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-14,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.174232385,0.11596229,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-16,TAM-UNI-c140e31a,CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,,FALSE,FALSE,2.909420832,0.2146491,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-17,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.468700787,0.2503346,3,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-18,TAM-UNI-c140e31a,NS(=O)(=O)c1ccc2c(c1)CCCCN2C(=O)Cc1c[nH]c2ncccc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.436912176,0.110447176,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-19,TAM-UNI-c140e31a,O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.192434108,0.0837381,1,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-20,TAM-UNI-c140e31a,CS(=O)(=O)NCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.568146665,0.30210605,3,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-21,TAM-UNI-c140e31a,CS(=O)(=O)Cc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,3.28212483,0.45802546,3,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-c140e31a-22,TAM-UNI-c140e31a,CC(=O)NCCc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,The X-Ray hits were re-docked using multiple protein conformations. A fragment merging strategy was applied for only those docking hits which were found overlapping with the original fragments. The designed molecules were re-docked in the multiple protein conformation model to compare the docking poses with the X-ray structures. The best designed hits were selected for submission,,,"x0072,x0104,x0195,x0434,x0678,x0946,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,3.180367112,0.34372926,3,,30/03/2020,,,-1,2,FALSE,45,20,384,56,56,DOCKING,11.14780702,11.2687386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-653f0897-1,RAF-POL-653f0897,C[C@H]1c2ccccc2CCN1c1nnnn1C,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Found during virtual screening to x0967 with dG -7,5 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,3.005704975,0.12288357,0,,30/03/2020,,,-1,2,FALSE,37,1,64,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-3e86dfd8-1,PAU-WEI-3e86dfd8,O=C(CCl)N1CCN(C(c2ccc(Br)s2)c2cc(Cl)cc3ccccc23)CC1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,x0770 + x1385 and x0770 + x0830 overlap by eye. Added Cl to Nph substituent in analogy Synthesis from ketone by reductive amination. New stereocenter,,,"x0770,x0830,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.980427539,0.2510328,2,,30/03/2020,,,-1,2,FALSE,24,2,149,23,23,MANUAL_POSSIBLY,6.456666667,14.78703333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-3e86dfd8-2,PAU-WEI-3e86dfd8,O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2ccc(Br)s2)CC1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,x0770 + x1385 and x0770 + x0830 overlap by eye. Added Cl to Nph substituent in analogy Synthesis from ketone by reductive amination. New stereocenter,,,"x0770,x0830,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.832049902,0.23210686,1,,30/03/2020,,,-1,2,FALSE,24,2,149,23,23,MANUAL_POSSIBLY,6.456666667,14.78703333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-751a2458-1,CAS-DEP-751a2458,Cc1cccc2nc(-c3ccc(O)cc3O)[nH]c12,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 6 where submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site",,,x0104,,,,,,,FALSE,FALSE,2.340909544,0.089635536,0,,30/03/2020,,,-1,2,FALSE,14,6,1143,182,182,DOCKING,15.42339389,11.34261759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-751a2458-2,CAS-DEP-751a2458,Cc1cc(-c2nc3ccccc3[nH]2)ccc1O,,Casper Steinmann,FALSE,TRUE,TRUE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 6 where submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site",,,x0104,,,,,,,FALSE,FALSE,1.897957006,0.073867,0,,30/03/2020,18/05/2020,30/06/2020,3,2,FALSE,14,6,1143,182,182,DOCKING,15.42339389,11.34261759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-751a2458-3,CAS-DEP-751a2458,O=C(Nc1cc[nH]c1)Nc1cccc(F)c1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 6 where submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,2.178756168,0.086373925,1,,30/03/2020,,,-1,2,FALSE,14,6,1143,182,182,DOCKING,15.42339389,11.34261759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-751a2458-4,CAS-DEP-751a2458,O=C(Nc1ccc(Cl)cc1)Nc1cc[nH]c1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 6 where submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,2.091323726,0.08648152,1,,30/03/2020,,,-1,2,FALSE,14,6,1143,182,182,DOCKING,15.42339389,11.34261759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-751a2458-5,CAS-DEP-751a2458,Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1C,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 6 where submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site",,,x0104,,,,,,3-aminopyridine-like,TRUE,TRUE,2.056156966,0.053838465,0,,30/03/2020,,,-1,2,FALSE,14,6,1143,182,182,DOCKING,15.42339389,11.34261759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-751a2458-6,CAS-DEP-751a2458,Cc1ncccc1NC(=O)Nc1ccc(F)cc1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 6 where submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,1.739378322,0.075289264,0,,30/03/2020,,,-1,2,FALSE,14,6,1143,182,182,DOCKING,15.42339389,11.34261759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HIR-FOR-a67ea703-1,HIR-FOR-a67ea703,COC(=O)C1CCN(S(=O)(=O)c2ccc(CSc3nnc(C4CCN(S(=O)(=O)c5ccccc5)CC4)o3)cc2)CC1,,Hira Khalid,FALSE,FALSE,FALSE,FALSE,FALSE,These are the structures of top two compounds namely Li_PIO_119 & Li_PIO_114. I have performed molecular docking using vina against the crystal structure of COVID-19 main protease in complex with an inhibitor N3 (PDB ID: 6LU7). The active site of the receptor was determined after autodocking with its co-crystallized ligand https://doi. org/10. 1007/978-3-319-60408-4_14,,,x0107,,,,,,,FALSE,FALSE,2.653579737,0.18318228,2,,30/03/2020,,,-1,2,FALSE,1,1,370,55,55,DOCKING,11.13518519,13.59392963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAT-CEN-91a3f3b0-1,CAT-CEN-91a3f3b0,O=c1c(NCCN2CCNCC2)c(N(Cc2ccccn2)Cc2ccccn2)c1=O,,Catarina Esteves,FALSE,FALSE,FALSE,FALSE,FALSE,"This compound, already published (please see https://doi. org/10. 1039/C9DT01434A) and called simply by ""L"" or ""sdp"", was designed by me and my PhD advisor for a different purpose. However, when I was looking to the pockets available in this S protein, which seem very prone to allow binding of small molecules, I immediately thought of this sdp compound. It is a molecule very predisposed to establish hydrogen bonds and pi-pi interactions. Unfortunately, at the present, I'm no expert in computational studies, but many of you are, so please if you can, include this molecule in your calculations. Furthermore, the synthetic pathway is rather simple, only two steps to the final compound (see the article), and it is water soluble, and all the pK's in strictly aqueous solution were determined. The log K values are: 8. 81, 3. 76, 2. 80, 2. 24, meaning that the most dominant species is HL+ between pH ~ 4 and ~ 9 We do not have the single crystal X-ray structure of sdp, but we have the structure of the product from the first step of the synthetic pathway: http://www. rsc. org/suppdata/c9/dt/c9dt01434a/c9dt01434a2. cif Please note that I did not use any fragment as inspiration, but in order to submit this form it is mandatory that I select one. I've selected the 1st",,,x0072,,,,,,,FALSE,FALSE,2.749358998,0.16330224,2,,30/03/2020,,,-1,2,FALSE,1,1,1268,227,227,MANUAL_POSSIBLY,14.37518619,10.81897908,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-ab37bd51-1,ANT-OPE-ab37bd51,CN(C)C/C=C/C(=O)Nc1c[nH]c2ccccc12,,Anthony Sama,FALSE,TRUE,TRUE,FALSE,FALSE,Indole core of x104 combined with sulfur-reactive covalent warhead - one or two step synthesis!.,,,x0104,,,,,,,TRUE,TRUE,2.35985434,0,0,,30/03/2020,17/04/2020,20/05/2020,2,2,FALSE,42,2,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-ab37bd51-2,ANT-OPE-ab37bd51,CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12,,Anthony Sama,FALSE,TRUE,TRUE,FALSE,FALSE,Indole core of x104 combined with sulfur-reactive covalent warhead - one or two step synthesis!.,,,x0104,,,,,,,FALSE,FALSE,2.287710482,0,0,,30/03/2020,17/04/2020,20/05/2020,2,2,FALSE,42,2,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-1,CHA-KIN-bfe9b535,NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccsc1)c1ccccc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.278122541,0.29315978,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-2,CHA-KIN-bfe9b535,Cc1cccc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.238000705,0.29690707,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-3,CHA-KIN-bfe9b535,CCc1cnn(C)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.495188585,0.2958694,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-4,CHA-KIN-bfe9b535,Cn1cc(Cl)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.399278539,0.29436776,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-5,CHA-KIN-bfe9b535,Cc1cccc(Cl)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.207526001,0.2922794,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-6,CHA-KIN-bfe9b535,NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc2ccccc2cn1)c1ccccc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.305788195,0.29288518,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-7,CHA-KIN-bfe9b535,Cc1nn(C)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)c1Cl,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.481549451,0.29470566,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-8,CHA-KIN-bfe9b535,NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F)c1ccccc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.321716166,0.2953985,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-bfe9b535-9,CHA-KIN-bfe9b535,CC(=O)c1ccc(F)cc1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"The methylsulphonyl group of fragment x72 sits in a pocket with multiple hydrogen bonding possibilities e. g. sidechains of T25, H41 and N142 so switching from methylsulphonyl to sulphonamide gives various conformational possibilities predicted to enhance affinity. The the aromatic group also co-locates with aromatics and other hydrophobics of several other fragments including x967. The first carbon up from the aromatic of x72 is close to one bond-length away from the N of the amide connector for the x967 hydrophobic group and comparison with other ligands shows some play in the aromatic orientation. I therefore started by connecting x72 to x967 with its hydrophobic group removed. Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft Compound design / selection cycle: Converted X967 compound to ureido and cut to amide at the other end then searched Chemspace REAL database for fragments so that any suggested ligands identified would be chemically reasonable. ~1000 fragments downloaded from Chemspace and linked to x72 fragment using Datawarrior. Several different chemophore pattern searches run with Pharmit server with chemophores from both x72 and x967 included in the alignment set. Higher value given to low RMSD shift than to calculated score. ~15,000 ligand conformations assessed by eye and favourite high scoring set downloaded and combined with the x967 protein model. Upload only supports one pdb so all ligand models added to this - ensemble set is the Autodock Vina energy minimisation output from Pharmit i. e. rigid-body protein and flexible ligand docking. Models generally give scores of 8-9 in CSM-lig. As a final point the ligands do contain 2 chiral centres, but they are designed to be made in sequential steps and you can already get single enantiomer versions of the component parts. I'm not a chemist, but I think the easiest route would be to have the middle bit with protected carboxy terminus, add on the ureido adducts and then deprotect / react with the other part (stereospecific version with amine available from Enamine)",,,"x0072,x0967",,,,,,,FALSE,FALSE,3.278367821,0.3478202,2,,30/03/2020,,,-1,2,FALSE,33,9,2643,418,418,DOCKING,13.67321665,11.80048112,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-1,AUS-ARG-7cfdce8f,CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ncccn2)C1,,Austin Clyde,TRUE,TRUE,TRUE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,3.267541288,0,0,,30/03/2020,10/06/2020,21/07/2020,3,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-2,AUS-ARG-7cfdce8f,COc1ccc(C2CC(C)N(S(=O)(=O)c3cccnc3)C2)cc1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.930682812,0.16353032,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-3,AUS-ARG-7cfdce8f,COc1ccc2c(c1)CCCC2CNc1cn[nH]c(=O)c1Cl,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.969571483,0.1599192,1,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-4,AUS-ARG-7cfdce8f,COc1ccc2[nH]cc(C3CCN(C(C)c4cnccn4)CC3)c2c1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.920467057,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-5,AUS-ARG-7cfdce8f,Cc1cc2ncn(-c3nc(-c4cccnc4)nc4ccccc34)c2cc1C,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.356314472,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-6,AUS-ARG-7cfdce8f,Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.413608385,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-7,AUS-ARG-7cfdce8f,Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1C,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.051192437,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-8,AUS-ARG-7cfdce8f,Cc1nc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cs1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.964093457,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-9,AUS-ARG-7cfdce8f,Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Br)c1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.156468728,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-10,AUS-ARG-7cfdce8f,Fc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)c(Cl)c1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.102180425,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-11,AUS-ARG-7cfdce8f,O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,1.77024294,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-12,AUS-ARG-7cfdce8f,Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NC(C)c1cccc(F)c1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.821715753,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-13,AUS-ARG-7cfdce8f,O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,1.948796401,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-14,AUS-ARG-7cfdce8f,Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCc1ccc(Cl)cc1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.27498646,0.05460368,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-15,AUS-ARG-7cfdce8f,O=S1(=O)CCC(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1,,Austin Clyde,TRUE,TRUE,TRUE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.856914237,0,0,,30/03/2020,29/04/2020,13/05/2020,2,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-16,AUS-ARG-7cfdce8f,c1cncc(-c2nc(Oc3ccc4ccccc4c3)c3ccccc3n2)c1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,2.046440492,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-17,AUS-ARG-7cfdce8f,CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(S(=O)(=O)c2cccnc2)C1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,3.51863627,0,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-ARG-7cfdce8f-18,AUS-ARG-7cfdce8f,c1cnc2nc(SCCC34CC5CC(CC(C5)C3)C4)nn2c1,,Austin Clyde,TRUE,FALSE,FALSE,FALSE,FALSE,"We performed docking against all provided MPro structures and aggregated the results by assigning a exponential hit curve to each target's ranking and averaging those ranking. In some sense, we imagine it as docking against a representative account of the states of a protein. I selected the top ten 13 hits to upload No fragment was used, but I was required to select one",,,x0678,,,,,,,TRUE,TRUE,4.012322384,0.053110752,0,,30/03/2020,,,-1,2,FALSE,18,18,372,65,65,DOCKING,11.69166667,9.875727083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-d972fbad-1,ANT-OPE-d972fbad,C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1,CCC(N1CCN(Cc(cc2)ccc2F)CC1)=O,Anthony Sama,FALSE,TRUE,TRUE,FALSE,TRUE,Derivative of 0831 that includes a covalent warhead similar to one used in some cancer drugs - should be easy synthesis.,,,x0831,x10296,x10296,,Chloroacetamide,,,TRUE,TRUE,1.877215426,0,0,,30/03/2020,17/04/2020,26/05/2020,2,2,FALSE,42,1,122,21,21,MANUAL_POSSIBLY,6.942857143,11.67634762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-9a662592-1,DRR-SHR-9a662592,CCOc1ccccc1C(=O)/C=C/c1cc(C)cc(Br)c1O,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,the synthesized chalcone derivatives bind with coronavirus protein as per molecular docking screening which we have done.,,,x0072,,,,,,,FALSE,FALSE,2.194511251,0.11243572,1,,30/03/2020,,,-1,2,FALSE,11,1,123,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-0ea3b7bf-1,NIM-UNI-0ea3b7bf,O=C(CCl)c1ccc(Br)c2[nH]c(=O)n(-c3cccnc3)c12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"New scaffold based on overlaying inhibitors. Also considered ease of synthesis, and handles for elaborating using cross-coupling Resubmitting compounds with alpha chloro so they are covalent inhibitors",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.838201639,0.20344175,2,,30/03/2020,,,-1,2,FALSE,198,5,204,27,27,MANUAL,15.76222222,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-0ea3b7bf-2,NIM-UNI-0ea3b7bf,O=C(CCl)c1ccc(Cc2ccc(Br)cc2)c2[nH]c(=O)n(-c3cccnc3)c12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"New scaffold based on overlaying inhibitors. Also considered ease of synthesis, and handles for elaborating using cross-coupling Resubmitting compounds with alpha chloro so they are covalent inhibitors",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.767847545,0.28992394,3,,30/03/2020,,,-1,2,FALSE,198,5,204,27,27,MANUAL,15.76222222,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-0ea3b7bf-3,NIM-UNI-0ea3b7bf,N#Cc1ccc(C(=O)CCl)c2c1[nH]c(=O)n2-c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"New scaffold based on overlaying inhibitors. Also considered ease of synthesis, and handles for elaborating using cross-coupling Resubmitting compounds with alpha chloro so they are covalent inhibitors",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.898875715,0.22626747,2,,30/03/2020,,,-1,2,FALSE,198,5,204,27,27,MANUAL,15.76222222,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-0ea3b7bf-4,NIM-UNI-0ea3b7bf,O=C(CCl)c1cccc2c1n(-c1cccnc1)c(=O)n2-c1ccccc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"New scaffold based on overlaying inhibitors. Also considered ease of synthesis, and handles for elaborating using cross-coupling Resubmitting compounds with alpha chloro so they are covalent inhibitors",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,2.465332259,0.16567193,2,,30/03/2020,,,-1,2,FALSE,198,5,204,27,27,MANUAL,15.76222222,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-0ea3b7bf-5,NIM-UNI-0ea3b7bf,O=C(CCl)CC1CNC(=O)N1c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"New scaffold based on overlaying inhibitors. Also considered ease of synthesis, and handles for elaborating using cross-coupling Resubmitting compounds with alpha chloro so they are covalent inhibitors",,,"x0434,x0678,x0692,x0749,x0770,x0830,x1386,x1418",,,,,,,FALSE,FALSE,3.41282446,0.44365203,3,,30/03/2020,,,-1,2,FALSE,198,5,204,27,27,MANUAL,15.76222222,12.49350741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-1,DRR-SHR-2ae5ab8c,CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.133644921,0.11514931,1,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-2,DRR-SHR-2ae5ab8c,CCOc1ccc(/C=C/C(=O)c2cc(C)cc(Br)c2O)cc1,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.11107115,0.24760702,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-3,DRR-SHR-2ae5ab8c,CCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(I)c2O)cc1,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.233679978,0.25937226,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-4,DRR-SHR-2ae5ab8c,CCOc1ccc(/C=C/C(=O)c2cc(C)cc(I)c2O)cc1,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.22545173,0.2567862,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-5,DRR-SHR-2ae5ab8c,CCOc1ccc(/C=C/C(=O)c2cc(I)cc(I)c2O)cc1,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.371106459,0.18034446,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-6,DRR-SHR-2ae5ab8c,CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.19781163,0.11896453,1,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-7,DRR-SHR-2ae5ab8c,CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(Br)c1O,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.175237859,0.2479839,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-8,DRR-SHR-2ae5ab8c,CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(I)c1O,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.297846686,0.2643622,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-9,DRR-SHR-2ae5ab8c,CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(I)c1O,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.289618439,0.2620586,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRR-SHR-2ae5ab8c-10,DRR-SHR-2ae5ab8c,CCOc1ccccc1/C=C/C(=O)c1cc(I)cc(I)c1O,,Ravikumar Ramlu Vidule,FALSE,FALSE,FALSE,FALSE,FALSE,"The differently substituted chalcone derivatives are binding with coronavirus protein in the primary investigation done by molecular docking screenings The synthesis of these derivatives of chalones is very very simple and affordable if you want to know the details please feel free to contact me +91 8007840827 or mail me on ravidule@gmial. com",,,x0072,,,,,,,FALSE,FALSE,2.435273168,0.18067712,2,,30/03/2020,,,-1,2,FALSE,11,10,350,54,54,DOCKING,26.56333333,11.87064074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-4e3fa4d2-1,STE-UNK-4e3fa4d2,Cc1ccncc1-n1c(=O)ccc2cc(C3CC3)c(S(N)(=O)=O)cc21,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,"Starting from fragment 0107, the amide was expanded to a 2-pyridone to block the site directly above Cys145. The compund was designed in SeeSAR Does not contain an electrophilic warhead as requested for the second round, but gave good geometries in docking with SeeSAR",,,x0107,,,,,,,FALSE,FALSE,2.704480668,0.44039813,,,30/03/2020,,,-1,2,FALSE,8,1,268,44,44,DOCKING,11.61956522,11.29925652,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-f734c343-1,PAU-WEI-f734c343,CC(=O)NCCc1c[nH]c2c(C(c3ccc(Br)s3)N3CCN(C(=O)CCl)CC3)cccc12,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,"Merged non-covalent fragments x0104, x1249, x0305 with covalent fragments x0830, x1385 based on overlap New stereocenter. Straightforward synthesis by reductive amination as key step",,,"x0104,x0305,x0830,x1249,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.263117561,0.24971394,2,,30/03/2020,,,-1,2,FALSE,24,3,182,24,24,MANUAL,9.62,14.75836667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-f734c343-2,PAU-WEI-f734c343,N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,"Merged non-covalent fragments x0104, x1249, x0305 with covalent fragments x0830, x1385 based on overlap New stereocenter. Straightforward synthesis by reductive amination as key step",,,"x0104,x0305,x0830,x1249,x1385",,,,,,,FALSE,FALSE,3.333798672,0.31443742,3,,30/03/2020,,,-1,2,FALSE,24,3,182,24,24,MANUAL,9.62,14.75836667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-f734c343-3,PAU-WEI-f734c343,CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,"Merged non-covalent fragments x0104, x1249, x0305 with covalent fragments x0830, x1385 based on overlap New stereocenter. Straightforward synthesis by reductive amination as key step",,,"x0104,x0305,x0830,x1249,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.370516458,0.31111923,3,,30/03/2020,,,-1,2,FALSE,24,3,182,24,24,MANUAL,9.62,14.75836667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PED-UNI-b79f0f51-1,PED-UNI-b79f0f51,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(C[C@@H]3CN(C(=O)NCc4ccc([N+](=O)[O-])cc4)CCO3)c2)CC1,,Pedro Silva,FALSE,FALSE,FALSE,FALSE,FALSE,"Modification of a juxtaposition of x1249 and x1308. Short energy minimizations suggest that all the binding interactions remain, and the nitrated derivative can form important interactions with His41 and /or His164",,,"x1249,x1308",,,,,,,FALSE,FALSE,3.184199783,0.34083927,3,,30/03/2020,,,-1,2,FALSE,8,2,217,31,31,MANUAL_POSSIBLY,12.38764706,10.98146471,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PED-UNI-b79f0f51-2,PED-UNI-b79f0f51,N#Cc1ccc(CNC(=O)N2CCO[C@H](Cc3cc(S(=O)(=O)N4CCN(C(=O)CCl)CC4)ccc3Cl)C2)cc1,,Pedro Silva,FALSE,FALSE,FALSE,FALSE,FALSE,"Modification of a juxtaposition of x1249 and x1308. Short energy minimizations suggest that all the binding interactions remain, and the nitrated derivative can form important interactions with His41 and /or His164",,,"x1249,x1308",,,,,,,FALSE,FALSE,3.182296008,0.25528812,2,,30/03/2020,,,-1,2,FALSE,8,2,217,31,31,MANUAL_POSSIBLY,12.38764706,10.98146471,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-1,BEN-DND-031a96cc,O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1,,Benjamin Perry,FALSE,TRUE,FALSE,FALSE,FALSE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",,,,,,,FALSE,FALSE,2.596805176,0.23587595,2,,30/03/2020,17/04/2020,,-1,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-2,BEN-DND-031a96cc,O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1,,Benjamin Perry,FALSE,TRUE,FALSE,FALSE,FALSE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",,,,,,,FALSE,FALSE,2.515579307,0.2163794,1,,30/03/2020,17/04/2020,,-1,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-3,BEN-DND-031a96cc,O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",,,,,,,FALSE,FALSE,2.888269648,0.2006867,1,,30/03/2020,,,-1,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-4,BEN-DND-031a96cc,NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",,,,,,,FALSE,FALSE,2.05578439,0.13487451,1,,30/03/2020,,,-1,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-5,BEN-DND-031a96cc,CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",,,,,,,FALSE,FALSE,1.996940544,0.16220626,2,,30/03/2020,,,-1,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-6,BEN-DND-031a96cc,NC(=O)C1CCN(C(=O)C(Cl)C(C(=O)Nc2ccccc2)c2cccnc2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",,,,,,3-aminopyridine-like,FALSE,FALSE,3.137421556,0.41955382,3,,30/03/2020,,,-1,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-7,BEN-DND-031a96cc,NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",,,,,,3-aminopyridine-like,FALSE,FALSE,2.356904068,0.2138362,2,,30/03/2020,,,-1,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-031a96cc-8,BEN-DND-031a96cc,C=C(C(=O)Nc1ccccc1)c1cccnc1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,TRUE,"Attempts to merge fragments with CYS145 - covalent interaction with chloroacetamides in site 1 and those with HIS163 - interaction with pyridyl-type nitrogens of noncovalent fragmenst in site 8 and / or edge-face pi-pi interactions with HIS41 in site 1.",,,"x0305,x0434,x0540,x0995,x1351,x1358",x10022,x10022,x10022,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.024570193,0,0,,30/03/2020,17/04/2020,20/05/2020,2,2,FALSE,270,8,257,39,39,MANUAL,12.05853659,14.28134878,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-UNK-13e151dd-1,STE-UNK-13e151dd,CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1,,Steffen Glöckner,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragment 0692 was expanded with N-methylacetamide, which induces hydrogen bonding between the additional amide oxygen atom and protonated, non-acetylated, piperazine nitrogen atom. The additional amide oxygen atom furthermore binds to Asn142. Should the intramolecular hydrogen bond also be the predominant species in solution, this preorganisation can putatively improve binding affinity. The compound was designed in SeeSAR",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.297278715,0.2614948,2,,30/03/2020,,,-1,2,FALSE,8,1,436,57,57,DOCKING,18.21625,14.18557627,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-1,FRA-BIO-8bf1eac9,Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1,,Franca Klingler,FALSE,TRUE,TRUE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,TRUE,TRUE,2.373477011,0,0,,30/03/2020,29/04/2020,26/05/2020,2,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-2,FRA-BIO-8bf1eac9,CCN1CCN(Cc2ccccc2CNC2=NC[C@@H](C3CCCC3)N2)CC1,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,3.096264802,0,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-3,FRA-BIO-8bf1eac9,CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,2.948027884,0,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-4,FRA-BIO-8bf1eac9,CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,2.820790503,0.20156655,1,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-5,FRA-BIO-8bf1eac9,O=C(O)[C@@H](Cc1nc(=O)cc[nH]1)NCc1ccc(Cl)s1,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,3.236349086,0,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-6,FRA-BIO-8bf1eac9,Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1,,Franca Klingler,FALSE,TRUE,TRUE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,TRUE,TRUE,2.196020217,0,0,,30/03/2020,18/05/2020,10/06/2020,3,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-7,FRA-BIO-8bf1eac9,Cc1cc(C(C)(C)C)ccc1OC[C@H](O)Cn1cnccc1=O,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,TRUE,TRUE,2.770915371,0,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-8,FRA-BIO-8bf1eac9,C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)C(=O)NCc1ccccc1CN1CCCC[C@@H]1C,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,3.287536199,0,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-9,FRA-BIO-8bf1eac9,O=C(O)[C@@H](Cc1nc(=O)cc[nH]1)NC[C@@H]1C[C@@H]2C=C[C@H]1C2,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,4.830654595,0,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-10,FRA-BIO-8bf1eac9,O=C(NCc1ccccc1OCCO)C(=O)N[C@H]1C[C@H]1C1CCOCC1,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,3.247896458,0.24335122,1,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-11,FRA-BIO-8bf1eac9,CC[C@@H]1CN=C(NCc2ccccc2CN2CCN(CC)CC2)N1,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,3.042547743,0.12631072,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-12,FRA-BIO-8bf1eac9,O=S(=O)(Cc1nc(-c2ccncc2)no1)Nc1ccc(N2CCCCC2)cc1,,Franca Klingler,FALSE,TRUE,TRUE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,TRUE,TRUE,2.349790284,0,0,,30/03/2020,29/04/2020,26/05/2020,2,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-BIO-8bf1eac9-13,FRA-BIO-8bf1eac9,O=C(c1ccccc1)N1C[C@@H](CNCc2c[nH]cn2)N2CC[C@H]1C2,,Franca Klingler,FALSE,TRUE,FALSE,FALSE,FALSE,"We applied a new approach named ""Chemical Space Docking"" to mine Enamine's REAL Space for compounds with a high potential to be good binders. REAL Space is based on reliable reactions and off-the-shelf building blocks from Enamine. It contains billions of molecules, which prohibits brute-force docking. Our new method exploits an anchor-and-grow strategy that circumvents the problem of the combinatorial explosion. Our Chemical Space Docking was performed using 4 non-covalent fragment binders as starting-points. This led to almost 2 mio molecules and a total of 8 million docking poses. These were scored and filtered followed by visual selection of 13 molecules from the top of the list An SD file with the 3D poses of the molecules is deposited here: https://www. biosolveit. de/transfer/d/665ce8c70e728a74b114f819b2429900061d9d92/selected. sdf Correlation between smiles and Enamine order number: S(=O)(=O)(NC=1N2C(=NC1c3cnccc3)C=CC=C2)c4c(cc(cc4)C)C --> s232682__6950814__3005078; [NH+]1=C(N[C@H](C2CCCC2)C1)NCc3c(cccc3)C[NH+]4CC[NH+](CC4)CC --> s276492__14269936__14695664; O=C(OC(C)(C)C)N1[C@@](C(=O)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC)(CC1)C --> s22__677414__15065722; O=C(OCC)[C@H]([NH2+][C@@H](C(=O)Nc1cc(ccc1)C[NH+]2CCCC2)C)CCc3ccccc3 --> s22__625048__12423058; ClC=1SC(=CC1)C[NH2+][C@@H](C([O-])=O)CC2=NC(=O)C=CN2 --> s271304__15071844__9305138; Brc1c(cc(NC(=O)OC(C)(C)C)cc1)CNc2cnc(cc2)C --> s270004__8298878__14783060; O=C1N(C=NC=C1)C[C@@H](O)COc2c(cc(cc2)C(C)(C)C)C --> s63__6670848__64507; O=C(N[C@@H]1[C@H](C[N@H+](Cc2ccccc2)CC1)C)C(=O)NCc3c(cccc3)C[N@@H+]4[C@H](CCCC4)C --> s271948__9939400__9926964; [O-]C(=O)[C@H]([NH2+]C[C@H]1[C@H]2C=C[C@@H](C1)C2)CC3=NC(=O)C=CN3 --> s271304__15071844__9304654; O=C(N[C@@H]1[C@H](C2CCOCC2)C1)C(=O)NCc3c(OCCO)cccc3 --> s271948__12640900__15268182; [NH+]1=C(N[C@@H](C1)CC)NCc2c(cccc2)C[NH+]3CC[NH+](CC3)CC --> s276492__14269838__14695664; S(=O)(=O)(Nc1ccc(N2CCCCC2)cc1)CC=3ON=C(N3)c4ccncc4 --> s265764__4837050__4564564; O=C(N1[C@@H]2C[N@H+]([C@H](C[NH2+]CC=3N=CNC3)C1)CC2)c4ccccc4 --> s207__7974616__11756618;",,,"x0107,x0434,x0874,x0995",,,,,,,FALSE,FALSE,4.283452341,0.16361275,0,,30/03/2020,18/05/2020,,-1,2,FALSE,13,13,2081,383,383,DOCKING,29.1108382,21.00388583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-c0c3e7cc-1,ANT-OPE-c0c3e7cc,C=CC(=O)N1CCCN(Cc2ccccc2)CC1,,Anthony Sama,FALSE,TRUE,TRUE,FALSE,FALSE,Modification of ANT-OPE-d97 that avoids need for p-fluorobenzylpiperazine starting material (Controlled drug in some areas of the world).,,,x0831,,,,,,,TRUE,TRUE,1.835921935,0,0,,30/03/2020,17/04/2020,20/05/2020,2,2,FALSE,42,1,139,18,18,MANUAL_POSSIBLY,11.22,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-1,GIA-UNK-20b63697,O=C(CCl)N1CCN(C(c2ccccc2)C(CCO)CCO)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.017834744,0.2404973,2,,30/03/2020,,,-1,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-2,GIA-UNK-20b63697,O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,TRUE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",21.8,4.661543506,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.819286472,0.15470484,1,31/03/2020,31/03/2020,17/04/2020,10/06/2020,3,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-3,GIA-UNK-20b63697,O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.990491035,0.19972381,1,,31/03/2020,,,-1,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-4,GIA-UNK-20b63697,O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.865768217,0.15807763,1,,31/03/2020,,,-1,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-5,GIA-UNK-20b63697,CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.803041561,0.16129203,1,,31/03/2020,17/04/2020,,-1,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-6,GIA-UNK-20b63697,O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1,,Gianfranco Lopopolo,FALSE,TRUE,TRUE,TRUE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",4.35,5.361510743,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.68243894,0.15487462,1,31/03/2020,31/03/2020,17/04/2020,10/06/2020,3,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-7,GIA-UNK-20b63697,O=C(CCl)N1CCN(C(c2ccccc2)C(CO)CO)CC1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.91656216,0.25346142,2,,31/03/2020,17/04/2020,,-1,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-8,GIA-UNK-20b63697,O=C(CO)N1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.913426835,0.2049126,1,,31/03/2020,,,-1,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-20b63697-9,GIA-UNK-20b63697,O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1,,Gianfranco Lopopolo,FALSE,TRUE,FALSE,FALSE,FALSE,"A series of derivatives, having the chloroacetamide motif and the apolar tail, with an additional side chain that can be directed to other subpocket and undergo to apolar (cyclohexyl) or polar interactions (the other) with the AA residue of the enzyme. The polar side chain could be also be solvent exposed and better contribute to direct the other two main fragment to the active site. The main feature is that this series of compounds can be rapidly synthesized by key petasis reaction, between benezene boronic acid (or other arylboronic derivatives), N-monoprotected piperazine and carbonyl compound (for the siede chain). Easy exploration of the molecular space is so readily possible. All building blocks are commercially available",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.269987986,0.29329124,1,,31/03/2020,17/04/2020,,-1,2,FALSE,97,9,742,115,115,MANUAL_POSSIBLY,16.87765189,11.26795649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-UNI-caecb3b0-1,GER-UNI-caecb3b0,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,,Gerard Pujadas,FALSE,TRUE,TRUE,FALSE,FALSE,"The main goal of our project was the repositioning of accepted drugs as M-pro inhibitors. With this aim, we took from the Reaxys-marketed library 4536 drugs labeled as “marketed” in the field “Highest clinical phase” of the Reaxys database and docked them at the binding site of 6LU7 structure by using three different docking programs (i. e. , GlideSP, FRED and VINA). For each ligand and docking program, we have kept the top 10 docked poses (i. e. , 10 for GlideSP, 10 for FRED and 10 for VINA). When considering 10 poses per ligand/program we assume that one of them will be the bioactive one (although the score function not always have ranked it as the first one). Finally the bioactive pose is assumed to be identified if it has been found simultaneously by the three programs (this means that the rmsd for each pairwise pose comparison is below 1. 5 angstroms). Our idea here is that, in general, protein-ligand docking programs are really good when trying to look for the possible poses of a ligand in a binding site but usually fail to rank correctly such poses. Then, if three different protein-ligand programs find the same pose, this have a high probability to be the bioactive one. Then, we applied a second filter in order to keep only those poses that are not only identified by the three programs but also show high affinity for M-pro. In order to find which threshold can be used to discriminate high from low affinity poses, we docked the 1577 compounds from the OTAVA Machine Learning SARS Targeted Library (https://otavachemicals. com/targets/sars-cov-2-targeted-libraries?utm_medium=email&utm_source=UniSender&utm_campaign=229613803) into the binding site of 6LU7 with GlideSP, FRED and VINA (with the identical set up conditions than were previously used for the 1930 FDA approved compounds). For this docking, we kept only the top-ranked pose obtained for each ligand by each programs. Then, we make three different histograms for the docking results of the OTAVA library (one per program) and arbitrarily selected as a threshold for distinguish from low to high M-pro affinity the lowest score value of the interval that contains the top 30% poses with the highest affinity. The resulting threshold was -6. 3 for GlideSP, -7. 0 for FRED and -7. 5 for VINA. Then, all the poses that had succeed the first filter but had scores more positive than these threshold values were removed. Then, only 2 marketed compounds simultaneously accomplished that: (1) the same pose is found independently by GlideSP, FRED and VINA; and (2) this pose has score values equal or more negative than the three mentioned thresholds. This submission corresponds to one of these two compounds: Sarafloxacin. This submission corresponds to the commercial drug Sarafloxacin (https://en. wikipedia. org/wiki/Sarafloxacin ). Although this molecule has not been built from your fragments, I have had to select one of the (i. e. x0072) because filling the ""Fragment ids"" field is mandatory for submission",,,x0072,,,,,,,TRUE,TRUE,2.411167817,0,0,,31/03/2020,29/04/2020,01/06/2020,3,2,FALSE,7,1,3000,497,497,DOCKING,13.7174472,10.80987897,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GER-UNI-9e096ee1-1,GER-UNI-9e096ee1,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,,Gerard Pujadas,FALSE,FALSE,FALSE,FALSE,FALSE,"The main goal of our project was the repositioning of accepted drugs as M-pro inhibitors. With this aim, we took from the Reaxys-marketed library 4536 drugs labeled as “marketed” in the field “Highest clinical phase” of the Reaxys database and docked them at the binding site of 6LU7 structure by using three different docking programs (i. e. , GlideSP, FRED and VINA). For each ligand and docking program, we have kept the top 10 docked poses (i. e. , 10 for GlideSP, 10 for FRED and 10 for VINA). When considering 10 poses per ligand/program we assume that one of them will be the bioactive one (although the score function not always have ranked it as the first one). Finally the bioactive pose is assumed to be identified if it has been found simultaneously by the three programs (this means that the rmsd for each pairwise pose comparison is below 1. 5 angstroms). Our idea here is that, in general, protein-ligand docking programs are really good when trying to look for the possible poses of a ligand in a binding site but usually fail to rank correctly such poses. Then, if three different protein-ligand programs find the same pose, this have a high probability to be the bioactive one. Then, we applied a second filter in order to keep only those poses that are not only identified by the three programs but also show high affinity for M-pro. In order to find which threshold can be used to discriminate high from low affinity poses, we docked the 1577 compounds from the OTAVA Machine Learning SARS Targeted Library (https://otavachemicals. com/targets/sars-cov-2-targeted-libraries?utm_medium=email&utm_source=UniSender&utm_campaign=229613803) into the binding site of 6LU7 with GlideSP, FRED and VINA (with the identical set up conditions than were previously used for the 1930 FDA approved compounds). For this docking, we kept only the top-ranked pose obtained for each ligand by each programs. Then, we make three different histograms for the docking results of the OTAVA library (one per program) and arbitrarily selected as a threshold for distinguish from low to high M-pro affinity the lowest score value of the interval that contains the top 30% poses with the highest affinity. The resulting threshold was -6. 3 for GlideSP, -7. 0 for FRED and -7. 5 for VINA. Then, all the poses that had succeed the first filter but had scores more positive than these threshold values were removed. Then, only 2 marketed compounds simultaneously accomplished that: (1) the same pose is found independently by GlideSP, FRED and VINA; and (2) this pose has score values equal or more negative than the three mentioned thresholds. This submission corresponds to one of these two compounds: Ethyl biscoumacetate. This submission corresponds to the commercial drug Ethyl biscoumacetate (https://en. wikipedia. org/wiki/Ethyl_biscoumacetate. Although this molecule has not been built from your fragments, I have had to select one of the (i. e. x0072) because filling the ""Fragment ids"" field is mandatory for submission",,,x0072,,,,,,,TRUE,TRUE,2.658641066,0.0582104,0,,31/03/2020,,,-1,2,FALSE,7,1,3024,499,499,DOCKING,13.82679012,10.85633786,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-2a0afa28-1,VIT-UNK-2a0afa28,O=C1NC(=O)C(CCCC(=O)N2CCN(Cc3cccc(F)c3)CC2)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,2.710045658,0.23822248,2,,31/03/2020,,,-1,2,FALSE,1878,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-2a0afa28-2,VIT-UNK-2a0afa28,CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,3.461681302,0.3585642,3,,31/03/2020,,,-1,2,FALSE,1878,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-2a0afa28-3,VIT-UNK-2a0afa28,NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,TRUE,TRUE,1.911970542,0.054177802,0,,31/03/2020,,,-1,2,FALSE,1878,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-2a0afa28-4,VIT-UNK-2a0afa28,O=C1NC(=O)C(CCCC(O)C2CCN(Cc3cccc(F)c3)CN2)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,3.82885455,0.7045087,5,,31/03/2020,,,-1,2,FALSE,1878,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-ed9fc491-1,NIM-UNI-ed9fc491,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Merging fragments 770 and 967 by attaching piperazine to peptide chain where the two fragments merge. Have varied carbon linker between piperazine and chain so the ring can have the flexibility to twist so the chloride can covalently bind. Have included compounds with and without aromatic ring to interact where the aromatic wheel is in many fragments,,,"x0770,x0967",,,,,,Ugi,FALSE,FALSE,2.807523802,0.31199524,2,,31/03/2020,,,-1,2,FALSE,198,4,360,57,57,MANUAL,11.28770115,11.12922644,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-ed9fc491-2,NIM-UNI-ed9fc491,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Merging fragments 770 and 967 by attaching piperazine to peptide chain where the two fragments merge. Have varied carbon linker between piperazine and chain so the ring can have the flexibility to twist so the chloride can covalently bind. Have included compounds with and without aromatic ring to interact where the aromatic wheel is in many fragments,,,"x0770,x0967",,,,,,Ugi,FALSE,FALSE,2.653638426,0.23866768,1,,31/03/2020,,,-1,2,FALSE,198,4,360,57,57,MANUAL,11.28770115,11.12922644,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-ed9fc491-3,NIM-UNI-ed9fc491,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Merging fragments 770 and 967 by attaching piperazine to peptide chain where the two fragments merge. Have varied carbon linker between piperazine and chain so the ring can have the flexibility to twist so the chloride can covalently bind. Have included compounds with and without aromatic ring to interact where the aromatic wheel is in many fragments,,,"x0770,x0967",,,,,,Ugi,FALSE,FALSE,3.198201989,0.36859894,2,,31/03/2020,,,-1,2,FALSE,198,4,360,57,57,MANUAL,11.28770115,11.12922644,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-ed9fc491-4,NIM-UNI-ed9fc491,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1,,Nimesh Mistry,FALSE,TRUE,TRUE,FALSE,FALSE,Merging fragments 770 and 967 by attaching piperazine to peptide chain where the two fragments merge. Have varied carbon linker between piperazine and chain so the ring can have the flexibility to twist so the chloride can covalently bind. Have included compounds with and without aromatic ring to interact where the aromatic wheel is in many fragments,,,"x0770,x0967",,,,,,Ugi,FALSE,FALSE,3.033677349,0,0,,31/03/2020,17/04/2020,01/06/2020,3,2,FALSE,198,4,360,57,57,MANUAL,11.28770115,11.12922644,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-cff011c0-1,VIT-UNK-cff011c0,O=C1NC(=O)C(CCC(Cl)C(=O)N2CCN(Cc3cccc(F)c3)CC2)N1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,By eye. Rectification of VIT-UNK-2a0,,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.333704582,0.35956663,3,,31/03/2020,17/04/2020,,-1,2,FALSE,1878,3,38,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-cff011c0-2,VIT-UNK-cff011c0,NC(=O)CCCC(Cl)C(=O)N1CCN(Cc2cccc(F)c2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,By eye. Rectification of VIT-UNK-2a0,,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.718285818,0.22508857,1,,31/03/2020,17/04/2020,,-1,2,FALSE,1878,3,38,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-cff011c0-3,VIT-UNK-cff011c0,O=C1NC(=O)C(CCC(Cl)C(O)C2CCN(Cc3cccc(F)c3)CN2)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye. Rectification of VIT-UNK-2a0,,,x0692,,,,,,,FALSE,FALSE,4.245570462,0.8574305,,,31/03/2020,,,-1,2,FALSE,1878,3,38,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-6eebfcd4-1,NIM-UNI-6eebfcd4,O=C(CCl)CN(C(=O)Nc1ccccc1)c1cncc(CCNC(=O)c2cccc(Cl)c2)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging fragments 426 and 434, and using fragment 770 to position an alpha chloro substituent in the correct position",,,"x0426,x0434,x0770",,,,,,3-aminopyridine-like,FALSE,FALSE,2.541258721,0.22014481,2,,31/03/2020,,,-1,2,FALSE,198,2,119,19,19,MANUAL,11.48,14.1025,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-6eebfcd4-2,NIM-UNI-6eebfcd4,O=C(CCl)CNc1cncc(CCNC(=O)c2cccc(Cl)c2)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging fragments 426 and 434, and using fragment 770 to position an alpha chloro substituent in the correct position",,,"x0426,x0434,x0770",,,,,,,FALSE,FALSE,2.350380089,0.13586177,1,,31/03/2020,,,-1,2,FALSE,198,2,119,19,19,MANUAL,11.48,14.1025,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-FAC-9ed5a63a-2,FRA-FAC-9ed5a63a,O=C(CC1CCC(F)CC1)Nc1cccnc1,,Franco Vairoletti,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent fragments affinity was estimated through CSM-lig (http://biosig. unimelb. edu. au/csm_lig/). Best scored fragments were used as templates in SeeSAR software and optimized using the Molecule Editor feature, taking into account possible interactions with the receptor pocket",,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,2.218176158,0.08923497,1,,01/04/2020,,,-1,2,FALSE,8,6,284,39,39,DOCKING,22.4647619,12.75259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-FAC-9ed5a63a-3,FRA-FAC-9ed5a63a,O=C(Nc1cccnc1)NC1CCC(F)CC1,,Franco Vairoletti,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent fragments affinity was estimated through CSM-lig (http://biosig. unimelb. edu. au/csm_lig/). Best scored fragments were used as templates in SeeSAR software and optimized using the Molecule Editor feature, taking into account possible interactions with the receptor pocket",,,x0395,,,,,,3-aminopyridine-like,TRUE,TRUE,2.211238952,0.0543449,0,,01/04/2020,,,-1,2,FALSE,8,6,284,39,39,DOCKING,22.4647619,12.75259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-FAC-9ed5a63a-4,FRA-FAC-9ed5a63a,O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1,,Franco Vairoletti,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent fragments affinity was estimated through CSM-lig (http://biosig. unimelb. edu. au/csm_lig/). Best scored fragments were used as templates in SeeSAR software and optimized using the Molecule Editor feature, taking into account possible interactions with the receptor pocket",,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206812724,0.28283668,1,,01/04/2020,,,-1,2,FALSE,8,6,284,39,39,DOCKING,22.4647619,12.75259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-FAC-9ed5a63a-5,FRA-FAC-9ed5a63a,Nc1cncc(NC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1,,Franco Vairoletti,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent fragments affinity was estimated through CSM-lig (http://biosig. unimelb. edu. au/csm_lig/). Best scored fragments were used as templates in SeeSAR software and optimized using the Molecule Editor feature, taking into account possible interactions with the receptor pocket",,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,3.493767722,0.3629843,2,,01/04/2020,,,-1,2,FALSE,8,6,284,39,39,DOCKING,22.4647619,12.75259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-FAC-9ed5a63a-6,FRA-FAC-9ed5a63a,O=C(Nc1cncc(CO)c1)N[C@@H]1CC[C@H]2O[C@@H]2C1,,Franco Vairoletti,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent fragments affinity was estimated through CSM-lig (http://biosig. unimelb. edu. au/csm_lig/). Best scored fragments were used as templates in SeeSAR software and optimized using the Molecule Editor feature, taking into account possible interactions with the receptor pocket",,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,3.424431869,0.31207642,2,,01/04/2020,,,-1,2,FALSE,8,6,284,39,39,DOCKING,22.4647619,12.75259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-FAC-9ed5a63a-7,FRA-FAC-9ed5a63a,[N+]Cc1cncc(CC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1,,Franco Vairoletti,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent fragments affinity was estimated through CSM-lig (http://biosig. unimelb. edu. au/csm_lig/). Best scored fragments were used as templates in SeeSAR software and optimized using the Molecule Editor feature, taking into account possible interactions with the receptor pocket",,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,4.014992987,0.65620565,,,01/04/2020,,,-1,2,FALSE,8,6,284,39,39,DOCKING,22.4647619,12.75259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-04aedcc0-1,JAN-LUN-04aedcc0,O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CCN2)c1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145.",,,"x0107,x0425,x0426,x0678,x1392,x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,3.309808136,0.4478837,4,,01/04/2020,,,-1,2,FALSE,21,7,457,76,76,MANUAL,16.02806958,12.28552132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-04aedcc0-2,JAN-LUN-04aedcc0,O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)CC3CCCCC32)c1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145.",,,"x0107,x0425,x0426,x0678,x1392,x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,3.793146823,0.62361217,5,,01/04/2020,,,-1,2,FALSE,21,7,457,76,76,MANUAL,16.02806958,12.28552132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-04aedcc0-3,JAN-LUN-04aedcc0,O=C(Nc1cc2cccnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)CC2CCCCC21,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145.",,,"x0107,x0425,x0426,x0678,x1392,x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,3.938207642,0.6704615,7,,01/04/2020,,,-1,2,FALSE,21,7,457,76,76,MANUAL,16.02806958,12.28552132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-04aedcc0-4,JAN-LUN-04aedcc0,O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)CC2CCCCC21,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145.",,,"x0107,x0425,x0426,x0678,x1392,x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,4.042254955,0.66162556,6,,01/04/2020,,,-1,2,FALSE,21,7,457,76,76,MANUAL,16.02806958,12.28552132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-04aedcc0-5,JAN-LUN-04aedcc0,O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccc(O)cc21,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145.",,,"x0107,x0425,x0426,x0678,x1392,x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,3.651118261,0.82887554,,,01/04/2020,,,-1,2,FALSE,21,7,457,76,76,MANUAL,16.02806958,12.28552132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-04aedcc0-6,JAN-LUN-04aedcc0,O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccccc21,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145.",,,"x0107,x0425,x0426,x0678,x1392,x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,3.530344851,0.5950759,5,,01/04/2020,,,-1,2,FALSE,21,7,457,76,76,MANUAL,16.02806958,12.28552132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-LUN-04aedcc0-7,JAN-LUN-04aedcc0,O=C(O)CCCc1cncc(NC(=O)Nc2cc(O)ccc2C2CN(C(=O)CCl)Cc3ccc(O)cc32)c1,,Janina Sprenger,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent ligands: Idea was based on a previous design with scaffold based on fragments in site 1 (His163/Glu166 motive) The idea was based on a compound binding close to His163 where the possibility of specific interaction to side chains was limited to extend this based on other fragments with modifications to promote binding to Asn 189, &lu166 and Asn 142 side chains. This was combined with fragments 1392 or 1412 for covalent linkage with CYS145.",,,"x0107,x0425,x0426,x0678,x1392,x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,3.406666356,0.818166,,,01/04/2020,,,-1,2,FALSE,21,7,457,76,76,MANUAL,16.02806958,12.28552132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-WAB-212bafa6-1,ERI-WAB-212bafa6,CC(=O)CCc1ccccc1CC(=O)c1ccccc1,,Eric Lakomek,FALSE,FALSE,FALSE,FALSE,FALSE,I looked at it by eye and also analyzed the distances between atoms to help create this design,,,"x0434,x0991",,,,,,,FALSE,FALSE,1.80421782,0.08692778,1,,01/04/2020,,,-1,2,FALSE,3,2,96,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-WAB-212bafa6-2,ERI-WAB-212bafa6,CC(C)CCc1ccccc1CC(=O)c1ccccc1,,Eric Lakomek,FALSE,FALSE,FALSE,FALSE,FALSE,I looked at it by eye and also analyzed the distances between atoms to help create this design,,,"x0434,x0991",,,,,,,FALSE,FALSE,1.776520654,0.08496124,1,,01/04/2020,,,-1,2,FALSE,3,2,96,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-1,JAN-GHE-bf40f168,C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,2.734764122,0.13766117,1,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-2,JAN-GHE-bf40f168,C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,2.510028832,0,0,,01/04/2020,17/04/2020,10/06/2020,3,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-3,JAN-GHE-bf40f168,C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3c(F)cccc3OCCCNc3ccc(C#N)cn3)C[C@H]2C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,3.699100136,0.36263657,2,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-4,JAN-GHE-bf40f168,C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,3.480371752,0.3928778,2,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-5,JAN-GHE-bf40f168,C=CC(=O)N1CC(NS(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,2.626129879,0.1880396,2,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-6,JAN-GHE-bf40f168,C=CC(=O)NC1CN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,2.595710028,0.27053198,2,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-7,JAN-GHE-bf40f168,C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,2.837449037,0.254827,2,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-8,JAN-GHE-bf40f168,C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,2.889434344,0.18278319,2,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-9,JAN-GHE-bf40f168,C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1,,Jan Hullaert,FALSE,TRUE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,4.185423116,0.66762555,,,01/04/2020,17/04/2020,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-10,JAN-GHE-bf40f168,C=CC(=O)N1CC(NCC2=CNC3C=CC(C#N)=CC23)C1,,Jan Hullaert,FALSE,TRUE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,4.531291824,0.66677755,,,01/04/2020,17/04/2020,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-11,JAN-GHE-bf40f168,C=CC(=O)NC1CN(CC2=CNC3C=CC(C#N)=CC23)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,4.439778135,0.6981845,,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-12,JAN-GHE-bf40f168,C=CC(=O)N1C[C@@H]2CN(CC3=CNC4C=CC(C#N)=CC34)C[C@@H]2C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,4.786526389,0.75033057,,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-bf40f168-13,JAN-GHE-bf40f168,C=CC(=O)N(C)CCN(C)CC1=CNC2C=CC(C#N)=CC12,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Screening of piperazine isosteres to see if the acrylamide can bind as well as the corresponding chloroacetamides, which are too prone to hydrolysis imo. Priopiolamides should also be considered for all proposed acrylamides. I'm not able to dock these molecules but measured distances (and angles) should make irreversible inhibition possible. X0305_0 as non-covalent scaffold for both series. X0755_0 for first series, X0692_0 for second All necessary building blocks are commercially available: piperazine isosteres CAS nr. : 102065-89-4 , 250275-15-1 First series: 60230-36-6 (2,6-Difluorobenzenesulfonyl chloride) SnAr on the resulting sulfonamide 33252-28-7 (6-Chloro-3-pyridinecarbonitrile) SnAr substrate Biphenyl via Suzuki: several options available Second series indole building block for reductive amination: 17380-18-6",,,"x0305,x0692,x0755",,,,,,,FALSE,FALSE,4.494330088,0.69316524,,,01/04/2020,,,-1,2,FALSE,140,13,844,108,108,DOCKING,14.33942529,13.30715747,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-2,TAM-UNI-d1c3dd9f,Cn1cc(N2CCCC2C(N)=O)c(CN2CCN(C(=O)CCl)CC2)n1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.175228593,0.23441102,2,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-4,TAM-UNI-d1c3dd9f,CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(CN2CCN(C(=O)CCl)CC2)c1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.436938314,0.24998571,2,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-5,TAM-UNI-d1c3dd9f,CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1,,Tamas Szommer,FALSE,TRUE,TRUE,TRUE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",40.2,4.395773947,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.332130357,0.17023486,2,01/04/2020,01/04/2020,17/04/2020,26/05/2020,2,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-6,TAM-UNI-d1c3dd9f,CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1,,Tamas Szommer,FALSE,TRUE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.207006729,0.2833084,3,,01/04/2020,17/04/2020,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-7,TAM-UNI-d1c3dd9f,O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,2.923196202,0.3986563,3,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-8,TAM-UNI-d1c3dd9f,CS(=O)(=O)N1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,3.061508863,0.44125515,3,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-10,TAM-UNI-d1c3dd9f,CNS(=O)(=O)c1ccc(C#N)c(C2CN(C(=O)CCl)Cc3ccccc32)c1,,Tamas Szommer,FALSE,TRUE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,3.122806264,0.63686186,,,01/04/2020,17/04/2020,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-11,TAM-UNI-d1c3dd9f,CC(=O)NCCCc1cn(C)c2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,3.126696984,0.78214103,,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-12,TAM-UNI-d1c3dd9f,O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1,,Tamas Szommer,FALSE,TRUE,TRUE,TRUE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.186019453,0.064443715,0,,01/04/2020,17/04/2020,01/06/2020,3,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-13,TAM-UNI-d1c3dd9f,CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1,,Tamas Szommer,FALSE,TRUE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.364217217,0.25592193,2,,01/04/2020,17/04/2020,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-14,TAM-UNI-d1c3dd9f,O=C1Cc2c(cccc2CN2CCN(C(=O)CCl)CC2)CCN1,,Tamas Szommer,FALSE,TRUE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.529177535,0.24898003,3,,01/04/2020,17/04/2020,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-15,TAM-UNI-d1c3dd9f,O=C1NCCCc2cccc(CN3CCN(C(=O)CCl)CC3)c21,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.471875437,0.2468925,2,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-16,TAM-UNI-d1c3dd9f,CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.252473427,0.17419799,2,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-17,TAM-UNI-d1c3dd9f,CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1,,Tamas Szommer,FALSE,TRUE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.314145061,0.16389503,2,,01/04/2020,17/04/2020,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-18,TAM-UNI-d1c3dd9f,CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1,,Tamas Szommer,FALSE,TRUE,TRUE,TRUE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.262027273,0,0,,01/04/2020,17/04/2020,20/05/2020,2,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-19,TAM-UNI-d1c3dd9f,CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.392577581,0.22262172,2,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-20,TAM-UNI-d1c3dd9f,CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.479347419,0.14692691,1,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-21,TAM-UNI-d1c3dd9f,CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1,,Tamas Szommer,FALSE,TRUE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,2.687799294,0.33631608,3,,01/04/2020,17/04/2020,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-22,TAM-UNI-d1c3dd9f,CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,2.582303351,0.3285778,2,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-23,TAM-UNI-d1c3dd9f,CC(=O)NCCc1cn(C)c2cc(C(C)NC(=O)CCl)ccc12,,Tamas Szommer,FALSE,TRUE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,2.821284602,0.3261285,2,,01/04/2020,17/04/2020,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAM-UNI-d1c3dd9f-24,TAM-UNI-d1c3dd9f,CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12,,Tamas Szommer,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalent fragments were re-docked using multiple protein conformations. Docking results were ranked based on the overlapping of the structures with the original X-rays. Selected fragments were superimposed with the non-covalent hits and the designed structures (only chloroacetamides at this stage) were re-docked and ranked based on their overlapping with the X-ray fragments. x0104, x0195, x1249, x0305, x0946, x0161, x0847.",,,"x0692,x1382,x1386,x1392",,,,,,,FALSE,FALSE,2.989513174,0.3372607,2,,01/04/2020,,,-1,2,FALSE,45,21,428,59,59,DOCKING,9.701904762,12.5032381,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-8f876833-1,RAF-POL-8f876833,CCn1nccc1NC(=O)N1CCCCCO1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Found during virtual screening with a dG of -7. 4kcal/mol. Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal. Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,TRUE,TRUE,2.806380554,0.0561008,0,,01/04/2020,,,-1,2,FALSE,37,3,505,192,192,MANUAL_POSSIBLY,68.36031579,27.43771053,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-a517596a-1,ANT-OPE-a517596a,CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Derivative of John Chodera's lead noncovalent compound.,,,x0072,,,,,,,FALSE,FALSE,2.340836424,0.084061705,1,,01/04/2020,,,-1,2,FALSE,42,1,57,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-8cdd41c7-1,PAU-UNI-8cdd41c7,O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1,,Paul Brear,FALSE,TRUE,TRUE,TRUE,FALSE,Combination fo x0770 and x0692. by eye.,1.89,5.723538196,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.046601919,0,0,01/04/2020,01/04/2020,17/04/2020,13/05/2020,2,2,FALSE,15,1,41,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-f4334617-1,PAU-UNI-f4334617,NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2,,Paul Brear,FALSE,TRUE,FALSE,FALSE,FALSE,combination of covalent anchor x0749 and x0195. by eye followed by modelling.,,,x0749,,,,,,,FALSE,FALSE,2.97608861,0.31819898,2,,01/04/2020,17/04/2020,,-1,2,FALSE,15,1,79,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-b2b6b158-1,PAU-UNI-b2b6b158,O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,Extension of covalent fragment x1418.,,,x1418,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.404912347,0.24515148,2,,01/04/2020,,,-1,2,FALSE,15,1,39,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WES-WAB-2b40d25a-1,WES-WAB-2b40d25a,CC(CNc1cncc(CCNC(=O)Nc2ccccc2)c1)Nc1ccccc1,,Wesley Slaughter,FALSE,FALSE,FALSE,FALSE,FALSE,"Using Chimera, I went through the list of non-covalent hits in the active site and saw x0434 and x0540 had ring structures that overlapped very well. Both hits had multiple interactions with the surrounding protease that made them favorable. Additionally, three rings would provide stability to the molecule",,,"x0434,x0540",,,,,,,FALSE,FALSE,2.613215413,0.21016887,1,,01/04/2020,,,-1,2,FALSE,3,1,309,48,48,MANUAL_POSSIBLY,10.12278912,10.2470415,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WES-WAB-adc860f2-1,WES-WAB-adc860f2,NC(O)C1CCCC1C(C1C=CC=C1)N1C=CC(O)C=C1,,Wesley Slaughter,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecule is a combination of non-covalent hits x0387 and x0874, as they have a nearly overlapping ring structure. Additionally, the molecule is small, and very rigid with all the close rings. If the molecule could hold the necessary shape, it would be a snug fit into the active site of the protease",,,"x0387,x0874",,,,,,,FALSE,FALSE,5.227098242,1,,,01/04/2020,,,-1,2,FALSE,3,1,306,53,53,MANUAL_POSSIBLY,9.605555556,9.207818519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-7c194559-1,ANT-OPE-7c194559,CCC(=O)NCC[C@@H]1CCc2ccccc21,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,"Ramelteon and a derivative lacking the oxygen atom scored well in the non-covalent docking test done by Chodera Et. al This should hopefully score better than previous.",,,x0104,,,,,,,TRUE,TRUE,2.483804389,0.15166363,1,,01/04/2020,,,-1,2,FALSE,42,1,173,27,27,DOCKING,9.896363636,10.47098701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-b90194ad-1,ANT-OPE-b90194ad,C=CC(=O)NCCc1c[nH]c2c(NCc3ccc4[nH]cnc4c3)cc(F)cc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of GAB-REV-4a4-20 to include a covalent warhead!.,,,x0072,,,,,,,FALSE,FALSE,2.8187631,0.18211342,2,,01/04/2020,,,-1,2,FALSE,42,1,64,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-a66764d4-1,AVI-UNI-a66764d4,O=C(CCl)NC1=Nc2ccccc2Sc2ccc(Cl)cc21,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,x1382,,,,,,,FALSE,FALSE,2.566859774,0.3577433,,,01/04/2020,,,-1,2,FALSE,9,3,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-a66764d4-2,AVI-UNI-a66764d4,O=C(CCl)NC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,x1382,,,,,,,FALSE,FALSE,2.666806857,0.36820257,,,01/04/2020,,,-1,2,FALSE,9,3,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-a66764d4-3,AVI-UNI-a66764d4,NC(=O)c1ccc2c(c1)Sc1ccc(Cl)cc1C(NC(=O)CCl)=N2,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,x1382,,,,,,,FALSE,FALSE,2.734882402,0.35854226,,,01/04/2020,,,-1,2,FALSE,9,3,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-1,VIT-UNK-525497ca,Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CCl)CN2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.59006716,0.97456443,,,01/04/2020,,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-2,VIT-UNK-525497ca,Oc1cc(O)cc(NC2OC(CC3CCNC3)C(C(O)CCl)CC2F)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.853925827,0.93992645,,,01/04/2020,,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-3,VIT-UNK-525497ca,CC(C)(O)C1CC(F)C(Nc2cc(O)cc(O)c2)OC1CC1CCNC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.629806221,1,,,01/04/2020,,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-4,VIT-UNK-525497ca,Oc1cc(O)cc(NC2OCC(C(O)CCl)CC2F)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.516455242,0.9468058,,,01/04/2020,,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-5,VIT-UNK-525497ca,O=C1NC(=O)C(CCCC(O)C2COC(Nc3cc(O)cc(O)c3)C(F)C2)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.572112826,1,,,01/04/2020,,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-6,VIT-UNK-525497ca,NC(=O)/C=C/CCC(O)C1COC(Nc2cc(O)cc(O)c2)C(F)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.525806359,0.97152126,,,01/04/2020,17/04/2020,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-7,VIT-UNK-525497ca,NC(=O)/C=C/CCC(O)C1CNC(Cc2cc(O)cc(O)c2)CC1CC1CCNC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.675478569,1,,,01/04/2020,17/04/2020,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-525497ca-8,VIT-UNK-525497ca,O=C1NC(=O)C(CCCC(O)C2CNC(Cc3cc(O)cc(O)c3)CC2CC2CCNC2)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,"x0692,x1382,x1425",,,,,,,FALSE,FALSE,4.745176302,1,,,01/04/2020,,,-1,2,FALSE,1878,8,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-c9bf710f-1,AVI-UNI-c9bf710f,O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,"x0107,x0831,x1382",,,,,,,FALSE,FALSE,2.852876501,1,,,01/04/2020,,,-1,2,FALSE,9,2,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-c9bf710f-2,AVI-UNI-c9bf710f,O=C(Cl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,"x0107,x0831,x1382",,,,,,,FALSE,FALSE,3.077893033,1,,,01/04/2020,,,-1,2,FALSE,9,2,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-70b60925-1,AVI-UNI-70b60925,O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,"x0107,x0831,x1382",,,,,,,FALSE,FALSE,2.813613243,0.33299708,2,,01/04/2020,,,-1,2,FALSE,9,2,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AVI-UNI-70b60925-2,AVI-UNI-70b60925,O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC(c2cc(O)ccc2O)C1,,Avinash Punekar,FALSE,FALSE,FALSE,FALSE,FALSE,Superposed fragment-protein complexes and designed inhibitor by mix-and-match approach,,,"x0107,x0831,x1382",,,,,,,FALSE,FALSE,3.033161503,0.35323614,2,,01/04/2020,,,-1,2,FALSE,9,2,88,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-f723e322-2,NAU-LAT-f723e322,CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments. The idea behind nitrile - besides attemping to create a less toxic warhead, several covalent fragments show the adjacent amide oxygen interaction with Gly143. Almost all other other warheads would shift the oxygen relative to Gly143",,,"x0072,x0104,x0397,x0692,x1308,x1336",,,,,,,FALSE,FALSE,2.744164221,0.27928144,3,,01/04/2020,,,-1,2,FALSE,172,5,430,63,63,MANUAL_POSSIBLY,12.00653846,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-f723e322-3,NAU-LAT-f723e322,Cc1cccc(Nc2ccc(C(=O)CCl)cc2NS(C)(=O)=O)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments. The idea behind nitrile - besides attemping to create a less toxic warhead, several covalent fragments show the adjacent amide oxygen interaction with Gly143. Almost all other other warheads would shift the oxygen relative to Gly143",,,"x0072,x0104,x0397,x0692,x1308,x1336",,,,,,,FALSE,FALSE,2.17166285,0.16152485,2,,01/04/2020,,,-1,2,FALSE,172,5,430,63,63,MANUAL_POSSIBLY,12.00653846,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-f723e322-4,NAU-LAT-f723e322,C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments. The idea behind nitrile - besides attemping to create a less toxic warhead, several covalent fragments show the adjacent amide oxygen interaction with Gly143. Almost all other other warheads would shift the oxygen relative to Gly143",,,"x0072,x0104,x0397,x0692,x1308,x1336",,,,,,,FALSE,FALSE,2.767220265,0,0,,01/04/2020,17/04/2020,26/05/2020,2,2,FALSE,172,5,430,63,63,MANUAL_POSSIBLY,12.00653846,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-f723e322-5,NAU-LAT-f723e322,Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments. The idea behind nitrile - besides attemping to create a less toxic warhead, several covalent fragments show the adjacent amide oxygen interaction with Gly143. Almost all other other warheads would shift the oxygen relative to Gly143",,,"x0072,x0104,x0397,x0692,x1308,x1336",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.133287778,0.16500676,2,,01/04/2020,,,-1,2,FALSE,172,5,430,63,63,MANUAL_POSSIBLY,12.00653846,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-f723e322-6,NAU-LAT-f723e322,Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)no1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments. The idea behind nitrile - besides attemping to create a less toxic warhead, several covalent fragments show the adjacent amide oxygen interaction with Gly143. Almost all other other warheads would shift the oxygen relative to Gly143",,,"x0072,x0104,x0397,x0692,x1308,x1336",,,,,,,FALSE,FALSE,2.408777435,0.08851235,1,,01/04/2020,,,-1,2,FALSE,172,5,430,63,63,MANUAL_POSSIBLY,12.00653846,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-42d4957e-1,NAU-LAT-42d4957e,Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine x0195 with other non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments",,,"x0195,x0387,x0395",,,,,,,FALSE,FALSE,2.78417377,0.46623582,3,,01/04/2020,,,-1,2,FALSE,172,6,195,27,27,MANUAL_POSSIBLY,10.38,12.78982857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-42d4957e-2,NAU-LAT-42d4957e,Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine x0195 with other non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments",,,"x0195,x0387,x0395",,,,,,,FALSE,FALSE,2.297731427,0.16856557,2,,01/04/2020,,,-1,2,FALSE,172,6,195,27,27,MANUAL_POSSIBLY,10.38,12.78982857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-42d4957e-3,NAU-LAT-42d4957e,NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine x0195 with other non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments",,,"x0195,x0387,x0395",,,,,,,FALSE,FALSE,2.425067898,0.10976816,1,,01/04/2020,,,-1,2,FALSE,172,6,195,27,27,MANUAL_POSSIBLY,10.38,12.78982857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-42d4957e-4,NAU-LAT-42d4957e,Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine x0195 with other non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments",,,"x0195,x0387,x0395",,,,,,,TRUE,TRUE,2.519641534,0.05373853,0,,01/04/2020,,,-1,2,FALSE,172,6,195,27,27,MANUAL_POSSIBLY,10.38,12.78982857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-42d4957e-5,NAU-LAT-42d4957e,NS(=O)(=O)c1ccc2c(c1)N(CCC(=O)c1c[nH]c3ncccc13)CCC2,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine x0195 with other non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments",,,"x0195,x0387,x0395",,,,,,,FALSE,FALSE,2.553593894,0.09578255,1,,01/04/2020,,,-1,2,FALSE,172,6,195,27,27,MANUAL_POSSIBLY,10.38,12.78982857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-42d4957e-6,NAU-LAT-42d4957e,Cc1nnc(Cc2nccc3ccc(S(N)(=O)=O)cc23)s1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine x0195 with other non-covalent fragments. Some scaffolds of fragments were changed to ensure the appropriate geometry for combining the fragments",,,"x0195,x0387,x0395",,,,,,,FALSE,FALSE,2.537007897,0.21305007,2,,01/04/2020,,,-1,2,FALSE,172,6,195,27,27,MANUAL_POSSIBLY,10.38,12.78982857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-ASS-ec2fd593-1,FAB-ASS-ec2fd593,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@H](c1ccc(O)c(O)c1)O2)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,,Fabian OrozcoLopez,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds ZINC38138562 and ZINC67911817 were designed by virtual screening using a pharmacophoric model based on the antiviral Remdesivir (used with mild success in patients with SARS-CoV-2). The pharmacophoric model was developed taking into acount the docking study of Remdesivir (ligand) and SARS-CoV-2 main protease (5RED) in both dock6. 9 and Autodock 4. 2. 6. The VS study was performed by mean of the ZINC12 database which contains commercially available compounds for structure based virtual screening (about 35 million compounds). Proposed compounds ZINC38138562 and ZINC67911817 were the hits in this structure-based search therefore they were analyzed by means of molecular docking (using dock 6. 9 and Autodock 4. 2. 6) in order to confirm their affinities with 5RED binding pocket in terms of energy and interactions Docking Results (data obtained with Dock6. 9 software): Molecule ZINC38138562: Binding E = -35. 647915 (KJ/mol), 5 hydrogen bonds. Molecule ZINC67911817: Binding E = -39. 054199 (KJ/mol), 2 hydrogen bonds and a Pi-stacking interaction",,,x0689,,,,,,,TRUE,TRUE,4.024613548,0,0,,01/04/2020,,,-1,2,FALSE,2,2,1060,159,159,DOCKING,16.69588235,14.33248824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-ASS-ec2fd593-2,FAB-ASS-ec2fd593,COC(=O)[C@H]1c2c(/C=C/C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@H]1c1ccc(O)c(O)c1,,Fabian OrozcoLopez,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds ZINC38138562 and ZINC67911817 were designed by virtual screening using a pharmacophoric model based on the antiviral Remdesivir (used with mild success in patients with SARS-CoV-2). The pharmacophoric model was developed taking into acount the docking study of Remdesivir (ligand) and SARS-CoV-2 main protease (5RED) in both dock6. 9 and Autodock 4. 2. 6. The VS study was performed by mean of the ZINC12 database which contains commercially available compounds for structure based virtual screening (about 35 million compounds). Proposed compounds ZINC38138562 and ZINC67911817 were the hits in this structure-based search therefore they were analyzed by means of molecular docking (using dock 6. 9 and Autodock 4. 2. 6) in order to confirm their affinities with 5RED binding pocket in terms of energy and interactions Docking Results (data obtained with Dock6. 9 software): Molecule ZINC38138562: Binding E = -35. 647915 (KJ/mol), 5 hydrogen bonds. Molecule ZINC67911817: Binding E = -39. 054199 (KJ/mol), 2 hydrogen bonds and a Pi-stacking interaction",,,x0689,,,,,,,TRUE,TRUE,4.020862524,0.2272645,0,,01/04/2020,,,-1,2,FALSE,2,2,1060,159,159,DOCKING,16.69588235,14.33248824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAF-PIO-d312ccf6-1,PAF-PIO-d312ccf6,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,,Pa Fronth Nyhus,FALSE,FALSE,FALSE,FALSE,FALSE,"Note these are not covalent In support of the clinical trials AI and quantum chemistry and systems biology of virus-host interactions The top 4 in various combination will be going through trial soon chloroquins:submitted as this where I can take the best part from norway hydroxychloroquine/Hydroxychloroquine Sulfate Hydroxychloroquine mono and di-phosphate Losartan which can draw from the SARS 1 experience and MERS already for ML and AI and the records in Hng KonG and mainland for nCOV-SARS 1 These belwo will come later we only have preliminary dockings here remdesivir lopinavir/ritonavir Montelukast CL3 is the one I submitted with the pdb with docking nCOV-SARS 1 ( side effects have been reported ) Ribavirin Preventive We also have looked at some natural compounds with whuan lately (OC1C=C([C@@H]2CC(=O)C3C(=CC(=CC=3O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)O2)C=CC=1OC O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O * O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 * COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 that makes sense based on an evodevoeco approach to the coronas in a combinatorial and comparative framwework morover they coevolved and can be produced fast with GMP and isolated in relatively large amounts and high purity from staple crops and from biorests they do dock quite well with 6lu7 (CASP) and makes sense in a evodevo context of the coronaviruses ( broad spectrum) is now in a clinical double blind crossover study the factory set up is ready in at lest three countries once the initial study( last crossover was interfered by the outbreak in Spain but last crossover nacebo /placebo group we will also with an will also be offerd IgM and IgG kits) but the same line of reasoning goes here a prepared nes for that this is evolution in real time as well as a need to know a bit more if some of these especially natural compound can scale well it also can be done more efficient and serve as substrates for new compounds and synbio pathway redesigns/scaffolds We also have some peptides with O and N glyosylation /moieties and modification which might serve as boosting based on stable epitopes of the M in nCOV but are not sure if that is on your agenda ? The@®© MIRRIMAX >SGI_translation-2019-06-21T16:59:53. 818Z GCTCATTGCAGTCTGCGTGCTCATGCT NOSARSCOVID also take there will be clinical trials on acute intervention using nitric oxide (but that is more a respiratory acute intervention that is dependent up on Nitric Oxide Gas Inhalation Therapy for Mechanically Ventilated Patients With Severe Acute Respiratory Syndrome Caused by SARS-CoV2: a Randomized Clinical Trial. but t that will have to be dependent upon indirect mesures of inducible NOS. Not necessarily for production at this time however as more host -virion interactions become available and the randomized clinical trial progresses it would be of interest to learn more about possible systemsbiology and systemic effects of the drugs effects and in producing antibodies for immonogold will rely on that the biological active molecules is available in high purity as a control mechanism for in situ detection of the molecules (in biopsies ) and high resolution microscopic and spectroscopic tehniques ( forensics) and redesign and of course rationale on scaling up in due time once we have the data in from the studies with regards to testing and experiements which in vitro and cell lines do you have in place from especially the respiratory system and tracts ? PS there may be biopsies and cells available for Immunogold etc but currently grade 3. 3",,,x1308,,,,,,,TRUE,TRUE,2.793300595,0,0,,01/04/2020,,,-1,2,FALSE,4,3,3756,651,,DOCKING,55.99959317,18.67371661,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAF-PIO-d312ccf6-2,PAF-PIO-d312ccf6,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,,Pa Fronth Nyhus,FALSE,FALSE,FALSE,FALSE,FALSE,"Note these are not covalent In support of the clinical trials AI and quantum chemistry and systems biology of virus-host interactions The top 4 in various combination will be going through trial soon chloroquins:submitted as this where I can take the best part from norway hydroxychloroquine/Hydroxychloroquine Sulfate Hydroxychloroquine mono and di-phosphate Losartan which can draw from the SARS 1 experience and MERS already for ML and AI and the records in Hng KonG and mainland for nCOV-SARS 1 These belwo will come later we only have preliminary dockings here remdesivir lopinavir/ritonavir Montelukast CL3 is the one I submitted with the pdb with docking nCOV-SARS 1 ( side effects have been reported ) Ribavirin Preventive We also have looked at some natural compounds with whuan lately (OC1C=C([C@@H]2CC(=O)C3C(=CC(=CC=3O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)O2)C=CC=1OC O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O * O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 * COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 that makes sense based on an evodevoeco approach to the coronas in a combinatorial and comparative framwework morover they coevolved and can be produced fast with GMP and isolated in relatively large amounts and high purity from staple crops and from biorests they do dock quite well with 6lu7 (CASP) and makes sense in a evodevo context of the coronaviruses ( broad spectrum) is now in a clinical double blind crossover study the factory set up is ready in at lest three countries once the initial study( last crossover was interfered by the outbreak in Spain but last crossover nacebo /placebo group we will also with an will also be offerd IgM and IgG kits) but the same line of reasoning goes here a prepared nes for that this is evolution in real time as well as a need to know a bit more if some of these especially natural compound can scale well it also can be done more efficient and serve as substrates for new compounds and synbio pathway redesigns/scaffolds We also have some peptides with O and N glyosylation /moieties and modification which might serve as boosting based on stable epitopes of the M in nCOV but are not sure if that is on your agenda ? The@®© MIRRIMAX >SGI_translation-2019-06-21T16:59:53. 818Z GCTCATTGCAGTCTGCGTGCTCATGCT NOSARSCOVID also take there will be clinical trials on acute intervention using nitric oxide (but that is more a respiratory acute intervention that is dependent up on Nitric Oxide Gas Inhalation Therapy for Mechanically Ventilated Patients With Severe Acute Respiratory Syndrome Caused by SARS-CoV2: a Randomized Clinical Trial. but t that will have to be dependent upon indirect mesures of inducible NOS. Not necessarily for production at this time however as more host -virion interactions become available and the randomized clinical trial progresses it would be of interest to learn more about possible systemsbiology and systemic effects of the drugs effects and in producing antibodies for immonogold will rely on that the biological active molecules is available in high purity as a control mechanism for in situ detection of the molecules (in biopsies ) and high resolution microscopic and spectroscopic tehniques ( forensics) and redesign and of course rationale on scaling up in due time once we have the data in from the studies with regards to testing and experiements which in vitro and cell lines do you have in place from especially the respiratory system and tracts ? PS there may be biopsies and cells available for Immunogold etc but currently grade 3. 3",,,x1308,,,,,,,TRUE,TRUE,4.817901582,0,0,,01/04/2020,,,-1,2,FALSE,4,3,3756,651,,DOCKING,55.99959317,18.67371661,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAF-PIO-d312ccf6-4,PAF-PIO-d312ccf6,COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O,,Pa Fronth Nyhus,FALSE,FALSE,FALSE,FALSE,FALSE,"Note these are not covalent In support of the clinical trials AI and quantum chemistry and systems biology of virus-host interactions The top 4 in various combination will be going through trial soon chloroquins:submitted as this where I can take the best part from norway hydroxychloroquine/Hydroxychloroquine Sulfate Hydroxychloroquine mono and di-phosphate Losartan which can draw from the SARS 1 experience and MERS already for ML and AI and the records in Hng KonG and mainland for nCOV-SARS 1 These belwo will come later we only have preliminary dockings here remdesivir lopinavir/ritonavir Montelukast CL3 is the one I submitted with the pdb with docking nCOV-SARS 1 ( side effects have been reported ) Ribavirin Preventive We also have looked at some natural compounds with whuan lately (OC1C=C([C@@H]2CC(=O)C3C(=CC(=CC=3O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)O2)C=CC=1OC O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O * O=C1C2C(=C(C(=CC=2O)O)O)OC(C2C=CC(O)=CC=2)=C1O COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 * COC1C(O)=CC(C2OC3C=C(O)C=C(C=3C(=O)C2)O)=CC=1 that makes sense based on an evodevoeco approach to the coronas in a combinatorial and comparative framwework morover they coevolved and can be produced fast with GMP and isolated in relatively large amounts and high purity from staple crops and from biorests they do dock quite well with 6lu7 (CASP) and makes sense in a evodevo context of the coronaviruses ( broad spectrum) is now in a clinical double blind crossover study the factory set up is ready in at lest three countries once the initial study( last crossover was interfered by the outbreak in Spain but last crossover nacebo /placebo group we will also with an will also be offerd IgM and IgG kits) but the same line of reasoning goes here a prepared nes for that this is evolution in real time as well as a need to know a bit more if some of these especially natural compound can scale well it also can be done more efficient and serve as substrates for new compounds and synbio pathway redesigns/scaffolds We also have some peptides with O and N glyosylation /moieties and modification which might serve as boosting based on stable epitopes of the M in nCOV but are not sure if that is on your agenda ? The@®© MIRRIMAX >SGI_translation-2019-06-21T16:59:53. 818Z GCTCATTGCAGTCTGCGTGCTCATGCT NOSARSCOVID also take there will be clinical trials on acute intervention using nitric oxide (but that is more a respiratory acute intervention that is dependent up on Nitric Oxide Gas Inhalation Therapy for Mechanically Ventilated Patients With Severe Acute Respiratory Syndrome Caused by SARS-CoV2: a Randomized Clinical Trial. but t that will have to be dependent upon indirect mesures of inducible NOS. Not necessarily for production at this time however as more host -virion interactions become available and the randomized clinical trial progresses it would be of interest to learn more about possible systemsbiology and systemic effects of the drugs effects and in producing antibodies for immonogold will rely on that the biological active molecules is available in high purity as a control mechanism for in situ detection of the molecules (in biopsies ) and high resolution microscopic and spectroscopic tehniques ( forensics) and redesign and of course rationale on scaling up in due time once we have the data in from the studies with regards to testing and experiements which in vitro and cell lines do you have in place from especially the respiratory system and tracts ? PS there may be biopsies and cells available for Immunogold etc but currently grade 3. 3",,,x1308,,,,,,,TRUE,TRUE,2.911946983,0,0,,01/04/2020,,,-1,2,FALSE,4,3,3756,651,,DOCKING,55.99959317,18.67371661,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-UNK-7620afc8-1,DRV-UNK-7620afc8,CN(c1nccnc1C#N)S(C)(=O)=O,,Vamsi Krishna Gurram,FALSE,FALSE,FALSE,FALSE,FALSE,Nitrile bound cystine protease inhibitors.,,,x0981,,,,,,,TRUE,TRUE,2.767393268,0,0,,01/04/2020,,,-1,2,FALSE,19,1,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-1,OLE-CAR-5b17bec5,O=C(Oc1cncc(Cl)c1)c1ccco1,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,TRUE,TRUE,2.234259416,0,0,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-2,OLE-CAR-5b17bec5,O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,FALSE,FALSE,2.173029083,0.07734328,0,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-3,OLE-CAR-5b17bec5,O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,FALSE,FALSE,2.222273559,0.05451475,0,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-4,OLE-CAR-5b17bec5,O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,TRUE,TRUE,2.209731461,0,0,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-5,OLE-CAR-5b17bec5,O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,FALSE,FALSE,2.163204676,0.08568922,1,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-6,OLE-CAR-5b17bec5,NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,Isatins,FALSE,FALSE,1.999176047,0,0,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-7,OLE-CAR-5b17bec5,Cc1cc(Cl)c(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1C,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,FALSE,FALSE,2.685278699,0.24770752,2,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-8,OLE-CAR-5b17bec5,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,FALSE,FALSE,3.88002247,0.3276028,1,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-9,OLE-CAR-5b17bec5,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,FALSE,FALSE,4.252721425,0.38066646,2,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-10,OLE-CAR-5b17bec5,CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,FALSE,FALSE,4.201899815,0.4309696,0,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLE-CAR-5b17bec5-13,OLE-CAR-5b17bec5,C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,,Olexandr Isayev,FALSE,FALSE,FALSE,FALSE,FALSE,We upload hits from several series of lead compounds. Hits are based on our lab internal AI drug discovery pipeline. All predicted as Mpro inhibitors with the activity of 1 uM or better. Some of them are routinely synthesizable (1-2 step) or already in Enamine REAL. Mix of covalent and non-covalent binders.,,,"x0072,x0689,x0691",,,,,,,TRUE,TRUE,3.563047613,0.06931472,0,,01/04/2020,,,-1,2,FALSE,11,11,313,52,52,MANUAL_POSSIBLY,8.543454282,10.99430261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-CSI-e30c12ee-1,SCO-CSI-e30c12ee,O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1,,Scott Walker,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempts to bridge sites revealed by fragments. Urea O for Asn142 backbone H-bond (from x0397). Piperidine spacer replaces piperazine of x0771, x0689, aryl sulfonamide occupies the pocket revealed by same. Pyridine fits semi-hydrophobic pocket revealed by multiple non-covalent fragments eg x0678. Morpholine amide O satisfies HB to Glu166 revealed by eg x0678. Morpholine ring occupies remainder of space taken up by eg x0678. Compound is a simplified scaffold designed as a rapid test of the bridging strategy. It is designed with modular synthesis in mind, with simple widely available building blocks and chemistry. If it has activity it is intended to be followed up with array synthesis to identify more optimal subsitutents to occupy each pocket.",,,"x0397,x0678,x0689,x0771",,,,,,,FALSE,FALSE,2.452442319,0.14070027,1,,01/04/2020,,,-1,2,FALSE,3,1,756,116,116,MANUAL_POSSIBLY,9.854689076,12.58615176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-bccba850-1,HOL-KAN-bccba850,CC12C=CC(=O)C=C1CCC1(N)C2CCC2(C)C1CCC2(O)C(=O)CO,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,Use fragments to identify pharmacophores. Pharmacophore search followed by docking chemically similar to glucocorticoids,,,"x0397,x0434,x0540",,,,,,,FALSE,FALSE,4.786321467,1,,,01/04/2020,,,-1,2,FALSE,12,2,121,14,14,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-bccba850-2,HOL-KAN-bccba850,CC12C=CC(=O)C=C1CCC1(N)C2C(O)CC2(C)C1CCC2(O)C(=O)CO,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,Use fragments to identify pharmacophores. Pharmacophore search followed by docking chemically similar to glucocorticoids,,,"x0397,x0434,x0540",,,,,,,FALSE,FALSE,4.948285122,1,,,01/04/2020,,,-1,2,FALSE,12,2,121,14,14,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-363644a0-1,NIM-UNI-363644a0,NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cccnc4)C3)c2c1,,Nimesh Mistry,FALSE,TRUE,FALSE,FALSE,FALSE,"Combining fragments x0770 and x0946, and the key pyridine seen in x0426, x0434 and many other fragments Fragalysis Snapshot: https://fragalysis. diamond. ac. uk/viewer/react/snapshot/95a6097f-7be1-4ad1-808c-b959f06f6929",,,"x0426,x0434,x0770,x0946",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.960195411,0.36760604,4,,01/04/2020,17/04/2020,,-1,2,FALSE,198,2,217,28,28,MANUAL_POSSIBLY,17.11380952,13.70095714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-363644a0-2,NIM-UNI-363644a0,NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)C(c4cnccc4CCNC(=O)NC4CCCCC4)C3)c2c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining fragments x0770 and x0946, and the key pyridine seen in x0426, x0434 and many other fragments Fragalysis Snapshot: https://fragalysis. diamond. ac. uk/viewer/react/snapshot/95a6097f-7be1-4ad1-808c-b959f06f6929",,,"x0426,x0434,x0770,x0946",,,,,,,FALSE,FALSE,3.419889147,0.5047761,7,,01/04/2020,,,-1,2,FALSE,198,2,217,28,28,MANUAL_POSSIBLY,17.11380952,13.70095714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-b87c0f72-1,NIM-UNI-b87c0f72,COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Using a 2,6 tetrahydropyran core to join fragments in place of a piperazine. Using an ester instead of an alpha chloro amide as the covalent warhead as this type of core is more common with an ester in the 3 position. Cis or trans stereochemistry in the 2 and 6 positions will make a difference for reactivity. These submissions are meant to be racemic Fragalysis snapshot: https://fragalysis. diamond. ac. uk/viewer/react/snapshot/95a6097f-7be1-4ad1-808c-b959f06f6929",,,"x0426,x0434,x0770,x0946",,,,,,,FALSE,FALSE,3.539604724,0.40116557,2,,01/04/2020,,,-1,2,FALSE,198,4,467,76,76,MANUAL_POSSIBLY,12.56117647,11.44587647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-b87c0f72-2,NIM-UNI-b87c0f72,COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Using a 2,6 tetrahydropyran core to join fragments in place of a piperazine. Using an ester instead of an alpha chloro amide as the covalent warhead as this type of core is more common with an ester in the 3 position. Cis or trans stereochemistry in the 2 and 6 positions will make a difference for reactivity. These submissions are meant to be racemic Fragalysis snapshot: https://fragalysis. diamond. ac. uk/viewer/react/snapshot/95a6097f-7be1-4ad1-808c-b959f06f6929",,,"x0426,x0434,x0770,x0946",,,,,,,FALSE,FALSE,3.539604724,0.3993181,2,,01/04/2020,,,-1,2,FALSE,198,4,467,76,76,MANUAL_POSSIBLY,12.56117647,11.44587647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-b87c0f72-3,NIM-UNI-b87c0f72,COC(=O)C1C(=O)C[C@@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Using a 2,6 tetrahydropyran core to join fragments in place of a piperazine. Using an ester instead of an alpha chloro amide as the covalent warhead as this type of core is more common with an ester in the 3 position. Cis or trans stereochemistry in the 2 and 6 positions will make a difference for reactivity. These submissions are meant to be racemic Fragalysis snapshot: https://fragalysis. diamond. ac. uk/viewer/react/snapshot/95a6097f-7be1-4ad1-808c-b959f06f6929",,,"x0426,x0434,x0770,x0946",,,,,,,FALSE,FALSE,3.705827884,0.62982225,4,,01/04/2020,,,-1,2,FALSE,198,4,467,76,76,MANUAL_POSSIBLY,12.56117647,11.44587647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-b87c0f72-4,NIM-UNI-b87c0f72,COC(=O)C1C(=O)C[C@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Using a 2,6 tetrahydropyran core to join fragments in place of a piperazine. Using an ester instead of an alpha chloro amide as the covalent warhead as this type of core is more common with an ester in the 3 position. Cis or trans stereochemistry in the 2 and 6 positions will make a difference for reactivity. These submissions are meant to be racemic Fragalysis snapshot: https://fragalysis. diamond. ac. uk/viewer/react/snapshot/95a6097f-7be1-4ad1-808c-b959f06f6929",,,"x0426,x0434,x0770,x0946",,,,,,,FALSE,FALSE,3.705827884,0.62982225,4,,01/04/2020,,,-1,2,FALSE,198,4,467,76,76,MANUAL_POSSIBLY,12.56117647,11.44587647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-38830027-1,SEA-TRI-38830027,O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cocc2Cl)C1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment linking, some by eye, solubilisation, some SeeSAR used Aryl switched to orientate halogen group correctly",,,x1392,,,,,,,FALSE,FALSE,3.494634476,0.6916514,,,01/04/2020,,,-1,2,FALSE,21,1,119,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-fac72a44-1,SEA-TRI-fac72a44,O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1,,Sean Mckenna,FALSE,TRUE,FALSE,FALSE,FALSE,"Solubilisation, growth into halogen/nitrile hole. Some by eye, some by SeeSAR. SMcK-002",,,x1392,,,,,,,FALSE,FALSE,3.023781348,0.69906235,,,01/04/2020,17/04/2020,,-1,2,FALSE,21,1,91,13,13,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-6388eba6-1,SEA-TRI-6388eba6,O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent -> covalent. Simple urea. Some by eye, some by SeeSAR. SMcK-003",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.65526827,0.16176996,2,,01/04/2020,,,-1,2,FALSE,21,1,83,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-2dd971ce-1,SEA-TRI-2dd971ce,C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Non-covalent -> covalent. Pyridine to pyrimidine to account for CyP450s Alternative cysteine reactive moiety SMcK-004",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.69866033,0.16643293,2,,01/04/2020,,,-1,2,FALSE,21,1,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-5a552082-1,SEA-TRI-5a552082,C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Non covalent -> covalent binder. Pyridyl -> pyrimidyl to account for CyP450s Alternative michael acceptor (cysteine selective). SMcK-005",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.879239052,0.50623345,,,01/04/2020,,,-1,2,FALSE,21,1,140,18,18,MANUAL_POSSIBLY,8.984285714,16.76608095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-2d648ace-1,PAU-UNI-2d648ace,NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2,,Paul Brear,FALSE,TRUE,FALSE,FALSE,FALSE,Combination of covalent fragments x0770 and non covalent x0195.,,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.428648634,0.13384145,1,,01/04/2020,17/04/2020,,-1,2,FALSE,15,1,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-2c7f3de8-1,SEA-TRI-2c7f3de8,Cc1ccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)s1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment linking Part by eye, part by SeeSAR. SMcK-006",,,"x0770,x1334",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.783293115,0.15307531,1,,01/04/2020,,,-1,2,FALSE,21,1,58,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-8222e606-1,SEA-TRI-8222e606,O=C(CCl)N1CCN([C@@H](c2cccc(Cl)c2)c2ccc(Cl)s2)CC1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment linking Part by eye, part by SeeSAR. SMcK-007",,,"x0434,x1382",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.7979904,0.1686753,1,,01/04/2020,,,-1,2,FALSE,21,1,58,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-f62e8c25-1,SEA-TRI-f62e8c25,Cc1nnc(N(C(=O)Nc2cncnc2)c2cccc(Cl)c2)s1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment linking Part by eye, part by SeeSAR Pyridyl -> pyrimidine switch for CyP450s. SMcK-008",,,"x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.685727186,0.16184418,1,,01/04/2020,,,-1,2,FALSE,21,1,102,15,15,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-1,JAN-GHE-6413aaf8,C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.680240611,0.18818468,2,,01/04/2020,,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-2,JAN-GHE-6413aaf8,C=CC(=O)N1CC(NCc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.85036038,0.19453679,2,,01/04/2020,,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-3,JAN-GHE-6413aaf8,C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1,,Jan Hullaert,FALSE,TRUE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.798417285,0.22256249,2,,01/04/2020,17/04/2020,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-4,JAN-GHE-6413aaf8,C=CC(=O)N1C[C@@H]2CN(Cc3cccc4c(CCNC(=O)c5ccc[nH]5)c[nH]c34)C[C@@H]2C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,3.647932611,0.3323237,2,,01/04/2020,,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-5,JAN-GHE-6413aaf8,C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1,,Jan Hullaert,FALSE,TRUE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.471264625,0.17258732,2,,01/04/2020,17/04/2020,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-6,JAN-GHE-6413aaf8,C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,3.098132011,0.26087776,2,,01/04/2020,,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-7,JAN-GHE-6413aaf8,C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1,,Jan Hullaert,FALSE,TRUE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.57963912,0.19025135,2,,01/04/2020,17/04/2020,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-8,JAN-GHE-6413aaf8,C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)CCCN(C)C)c[nH]c23)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.580648109,0.19769573,2,,01/04/2020,,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-9,JAN-GHE-6413aaf8,C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.502341628,0.24332327,2,,01/04/2020,,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-6413aaf8-10,JAN-GHE-6413aaf8,C=CC(=O)N1CC(NCc2cccc3c(CC(N)=O)c[nH]c23)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on melatonin analogue X0104, and the covalent fragment x0692. All proposed analogues can be synthesized in ~3-4 easy steps from commercially avaialable Indole-7-carboxaldehyde. Pyrrole amide makes extra hydrogen bond with Glu166 C=O Fluor on indole ommited to simplify synthesis. Corresponding N-methylindoles could be good alternatives regarding stability",,,"x0104,x0692",,,,,,,FALSE,FALSE,2.733821985,0.2431183,2,,01/04/2020,,,-1,2,FALSE,140,10,369,49,49,MANUAL_POSSIBLY,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-04ff6e57-1,SEA-TRI-04ff6e57,O=C(Nc1cncnc1)N(c1cccc(Cl)c1)c1ccc(Cl)s1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment linking Part by eye, part by SeeSAR. SMcK-009",,,"x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.721343269,0.16038483,2,,01/04/2020,,,-1,2,FALSE,21,1,59,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-078a8df3-1,SEA-TRI-078a8df3,C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1,,Sean Mckenna,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragment linking Alternative michael acceptor Solubiliser Part by eye, part by SeeSAR.",,,"x0395,x0434",,,,,,,FALSE,FALSE,3.103097528,0.75288254,,,01/04/2020,17/04/2020,,-1,2,FALSE,21,1,97,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-f93fcab4-1,SEA-TRI-f93fcab4,C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1,,Sean Mckenna,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragment linking, trying to reach water/DMSO pocket to accept H-bond from histidine Terminal alkene as part of michael acceptor reactive to cysteine Chloro -> nitrile switch. SMcK-011",,,x0770,,,,,,,FALSE,FALSE,2.755183928,0.16538598,2,,01/04/2020,17/04/2020,,-1,2,FALSE,21,1,190,28,28,MANUAL,12.39666667,13.82416667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-9e600f3c-1,SEA-TRI-9e600f3c,C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,,Sean Mckenna,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragment linking Reaching water/DMSO pocket with a H-Bond acceptor Partly by eye, partly by SeeSAR Michael acceptor as cysteine reactive group.",,,x0770,,,,,,,FALSE,FALSE,2.637843506,0.11094004,1,,01/04/2020,17/04/2020,,-1,2,FALSE,21,1,154,22,22,DOCKING,10.67594203,12.1389058,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-6cb4f71a-1,SEA-TRI-6cb4f71a,C=CS(=O)(=O)N1CCN([C@@H](c2cc(Cl)cc(CCS(N)(=O)=O)c2)c2cccs2)CC1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment linking Extending into region bound by sulfonamide reversible binders Vinyl sulfone Michael acceptor Part by eye, part by SeeSAR. SMcK-013",,,"x0161,x0770",,,,,,,FALSE,FALSE,3.354369133,0.3500378,3,,01/04/2020,,,-1,2,FALSE,21,1,158,21,21,DOCKING,12.72811594,15.57151449,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-8ad086cf-1,SEA-TRI-8ad086cf,Cc1ccc(N(C(=O)N(CC(=O)CCl)c2cccnc2)c2cccc(Cl)c2)s1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment linking Non-covalent -> covalent Simple urea prepared from secondary amine reaction with isocyanate. SMcK-014",,,"x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.054896542,0.1993244,3,,01/04/2020,,,-1,2,FALSE,21,1,125,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-f744d433-1,SEA-TRI-f744d433,NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12,,Sean Mckenna,FALSE,TRUE,FALSE,FALSE,FALSE,Extending fragment hit. SMcK-015,,,"x0749,x0946",,,,,,,FALSE,FALSE,3.168485516,0.2744762,2,,01/04/2020,17/04/2020,,-1,2,FALSE,21,1,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-146a67b6-1,SEA-TRI-146a67b6,C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,,Sean Mckenna,FALSE,TRUE,FALSE,FALSE,FALSE,"Alternative cysteine reactive michael acceptor Shifted H-bond acceptor to a different position on the ring. SMcK-016",,,x0770,,,,,,,FALSE,FALSE,2.612340496,0.11626029,1,,01/04/2020,17/04/2020,,-1,2,FALSE,21,1,120,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-ec70a9dd-1,SEA-TRI-ec70a9dd,N#Cc1cccc(CN2CCN(S(=O)(=O)/C=C/CN3CCC3=O)CC2)c1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Extended towards water/DMSO pocket Presented beta lactam H-bond acceptor Vinyl sulfone present as cysteine reactive michael acceptor Switched Cl -> CN. SMcK-017",,,x0770,,,,,,,FALSE,FALSE,2.677664001,0.3252024,3,,01/04/2020,,,-1,2,FALSE,21,1,170,23,23,MANUAL_POSSIBLY,13.09466667,16.03863333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-67e8f1c7-1,SEA-TRI-67e8f1c7,O=C(CCl)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCOCC4)c23)CC1,,Sean Mckenna,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragment extension into lipophilic pocket (Cl group) Solubilisation. SMcK-018",,,x0830,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.506259088,0.25629348,3,,01/04/2020,17/04/2020,,-1,2,FALSE,21,1,81,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-98d2cd42-1,SEA-TRI-98d2cd42,C=CC(=O)N1CCN(Cc2cc(Cl)cc3cccc(OCCN4CCN(C)CC4)c23)CC1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Extension of fragment hit. Lipophilic pocket utilised. Switch cysteine reactive group to michael acceptor Added solubiliser. SMcK-019",,,x0830,,,,,,,FALSE,FALSE,2.570484318,0.2589115,3,,01/04/2020,,,-1,2,FALSE,21,1,140,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-8252c13b-1,SEA-TRI-8252c13b,O=C(CCl)N1CCN(Cc2ccc(Cl)s2)C[C@@H]1Cc1ccc(O)cc1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging non covalent and covalent hit Targetting DMSO/water pocket seen frequently in crystal structures. Valuable to consider alternative cysteine reactive groups e. g. Micheal acceptors SMcK-020",,,"x0967,x1334",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.887091469,0.40618232,3,,01/04/2020,,,-1,2,FALSE,21,1,202,27,27,MANUAL,9.648850575,15.00562184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-167c18e3-1,CAS-DEP-167c18e3,Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc), higher precision was used for the genetic algorithm. This submission has a special focus on synthetic availability",,,x0104,,,,,,,FALSE,FALSE,2.133657646,0.16395502,2,,01/04/2020,,,-1,2,FALSE,14,4,1372,211,211,DOCKING,15.32229025,11.32269819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-167c18e3-2,CAS-DEP-167c18e3,Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc), higher precision was used for the genetic algorithm. This submission has a special focus on synthetic availability",,,x0104,,,,,,,FALSE,FALSE,1.751852444,0.10940186,1,,01/04/2020,,,-1,2,FALSE,14,4,1372,211,211,DOCKING,15.32229025,11.32269819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-167c18e3-3,CAS-DEP-167c18e3,Cc1cccc(CCc2nc3cc(Cl)ccc3[nH]2)c1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc), higher precision was used for the genetic algorithm. This submission has a special focus on synthetic availability",,,x0104,,,,,,,FALSE,FALSE,1.949929783,0.087651715,0,,01/04/2020,,,-1,2,FALSE,14,4,1372,211,211,DOCKING,15.32229025,11.32269819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-167c18e3-4,CAS-DEP-167c18e3,O=C(Nc1cn[nH]c1)Nc1cccc(-c2cccnc2)c1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc), higher precision was used for the genetic algorithm. This submission has a special focus on synthetic availability",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,2.124866945,0.054603137,0,,01/04/2020,,,-1,2,FALSE,14,4,1372,211,211,DOCKING,15.32229025,11.32269819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEA-TRI-74689dea-1,SEA-TRI-74689dea,N#C/C=C/C[C@@H](c1cccc(C#N)c1)c1ccc(Cl)s1,,Sean Mckenna,FALSE,FALSE,FALSE,FALSE,FALSE,Nitrile michael acceptor. Cool idea: Nitrile N presents a H bond acceptor to DMSO/water pocket. Alkene is available for selective electrophilic attack from cysteine. Thiophene and Cyanophenyl match known binders SMcK-021,,,"x1249,x1334",,,,,,,FALSE,FALSE,3.34495004,0.23064591,2,,01/04/2020,,,-1,2,FALSE,21,1,221,32,32,MANUAL_POSSIBLY,10.31220588,12.98732353,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOB-UNK-c2aba166-1,TOB-UNK-c2aba166,C#CCN1CCN(C(=O)CCl)CC1,CC(=O)N1CCN(CC#C)CC1,Tobias Grabe,FALSE,TRUE,TRUE,FALSE,TRUE,Creation of a covalent Click-Chemistry library with variation of the covalent warhead. Inspired by previous compounds ANT-STE-dbb with focus on warhead variation due to borderline biocompatibility of chloracetamides,,,x1386,x3325,x3325,,Chloroacetamide,,piperazine-chloroacetamide,TRUE,TRUE,2.430847442,0,0,,01/04/2020,17/04/2020,07/05/2020,2,2,FALSE,7,7,217,28,28,MANUAL_POSSIBLY,15.96137931,13.6119069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOB-UNK-c2aba166-2,TOB-UNK-c2aba166,C#CCN1CCN(C(=O)C=C)CC1,,Tobias Grabe,FALSE,TRUE,TRUE,FALSE,FALSE,Creation of a covalent Click-Chemistry library with variation of the covalent warhead. Inspired by previous compounds ANT-STE-dbb with focus on warhead variation due to borderline biocompatibility of chloracetamides,,,x1386,,,,,,,TRUE,TRUE,2.568897442,0,0,,01/04/2020,17/04/2020,20/05/2020,2,2,FALSE,7,7,217,28,28,MANUAL_POSSIBLY,15.96137931,13.6119069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOB-UNK-c2aba166-3,TOB-UNK-c2aba166,C#CCN1CCN(S(=O)(=O)C=C)CC1,,Tobias Grabe,FALSE,FALSE,FALSE,FALSE,FALSE,Creation of a covalent Click-Chemistry library with variation of the covalent warhead. Inspired by previous compounds ANT-STE-dbb with focus on warhead variation due to borderline biocompatibility of chloracetamides,,,x1386,,,,,,,FALSE,FALSE,2.823697185,0.085789055,0,,01/04/2020,,,-1,2,FALSE,7,7,217,28,28,MANUAL_POSSIBLY,15.96137931,13.6119069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOB-UNK-c2aba166-4,TOB-UNK-c2aba166,C#CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,,Tobias Grabe,FALSE,FALSE,FALSE,FALSE,FALSE,Creation of a covalent Click-Chemistry library with variation of the covalent warhead. Inspired by previous compounds ANT-STE-dbb with focus on warhead variation due to borderline biocompatibility of chloracetamides,,,x1386,,,,,,,TRUE,TRUE,2.368499601,0.08090859,1,,01/04/2020,,,-1,2,FALSE,7,7,217,28,28,MANUAL_POSSIBLY,15.96137931,13.6119069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOB-UNK-c2aba166-5,TOB-UNK-c2aba166,C=CS(=O)(=O)N1CCN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)CC1,,Tobias Grabe,FALSE,FALSE,FALSE,FALSE,FALSE,Creation of a covalent Click-Chemistry library with variation of the covalent warhead. Inspired by previous compounds ANT-STE-dbb with focus on warhead variation due to borderline biocompatibility of chloracetamides,,,x1386,,,,,,,FALSE,FALSE,2.847235028,0.13493861,1,,01/04/2020,,,-1,2,FALSE,7,7,217,28,28,MANUAL_POSSIBLY,15.96137931,13.6119069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOB-UNK-c2aba166-6,TOB-UNK-c2aba166,C#CC1CCCN(S(=O)(=O)C=C)C1,,Tobias Grabe,FALSE,FALSE,FALSE,FALSE,FALSE,Creation of a covalent Click-Chemistry library with variation of the covalent warhead. Inspired by previous compounds ANT-STE-dbb with focus on warhead variation due to borderline biocompatibility of chloracetamides,,,x1386,,,,,,,FALSE,FALSE,3.831901063,0.15554006,0,,01/04/2020,,,-1,2,FALSE,7,7,217,28,28,MANUAL_POSSIBLY,15.96137931,13.6119069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TOB-UNK-c2aba166-7,TOB-UNK-c2aba166,C=CS(=O)(=O)N1CCCC(c2cn(-c3ccc4nc[nH]c4c3)nn2)C1,,Tobias Grabe,FALSE,FALSE,FALSE,FALSE,FALSE,Creation of a covalent Click-Chemistry library with variation of the covalent warhead. Inspired by previous compounds ANT-STE-dbb with focus on warhead variation due to borderline biocompatibility of chloracetamides,,,x1386,,,,,,,FALSE,FALSE,3.473394692,0.20500295,1,,01/04/2020,,,-1,2,FALSE,7,7,217,28,28,MANUAL_POSSIBLY,15.96137931,13.6119069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2339ae1c-1,AMI-CSI-2339ae1c,O=C1C2C=CC=CC2[Se]N1c1cccc(O)c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. Previously, ebselen is know to inhibit helicase related to hepatitis C virus It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions about the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective",,,x0749,,,,,,,FALSE,FALSE,4.368696953,0.9749539,,,01/04/2020,,,-1,2,FALSE,16,4,561,85,85,MANUAL_POSSIBLY,14.698,13.12218727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2339ae1c-2,AMI-CSI-2339ae1c,O=C1C2C=CC=CC2[Se]N1c1ccc(O)cc1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. Previously, ebselen is know to inhibit helicase related to hepatitis C virus It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions about the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective",,,x0749,,,,,,,FALSE,FALSE,4.288855509,0.9636467,,,01/04/2020,,,-1,2,FALSE,16,4,561,85,85,MANUAL_POSSIBLY,14.698,13.12218727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2339ae1c-3,AMI-CSI-2339ae1c,O=C1C2C=CC=CC2[Se]N1c1ccc(O)c(O)c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. Previously, ebselen is know to inhibit helicase related to hepatitis C virus It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions about the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective",,,x0749,,,,,,,FALSE,FALSE,4.419830376,1,,,01/04/2020,,,-1,2,FALSE,16,4,561,85,85,MANUAL_POSSIBLY,14.698,13.12218727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2339ae1c-4,AMI-CSI-2339ae1c,O=C1C2C=CC=CC2[Se]N1c1cccc(F)c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. Previously, ebselen is know to inhibit helicase related to hepatitis C virus It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions about the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective",,,x0749,,,,,,,FALSE,FALSE,4.266721443,0.9454419,,,01/04/2020,,,-1,2,FALSE,16,4,561,85,85,MANUAL_POSSIBLY,14.698,13.12218727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABH-HOE-8c83008f-1,ABH-HOE-8c83008f,CC(=O)C=CC1(Cc2ccccc2)COC(Cn2cc3c(n2)CC(NC(=N)N)C3c2nc(Cc3ccccc3)co2)=N1,,Abhishek Jalan,FALSE,FALSE,FALSE,FALSE,FALSE,"We had previously submitted a peptide ligand with sequence GFRGFS (submission # ABH-HOE-1cb). We converted it to a peptidomimetic molecule with a Michael acceptor for covalent bonding to Cys145 and docked it onto 6y2e PDB using rosetta ligand docking. The approximate ligand docking protocol is as follows, 1. First we used SiteHound to identify posssible ligand binding sites in 6y2e using a Methyl probe. Three binding sites were found but only the active site showed the highest score qualifying for the subsequent docking run. 2. The ligand was placed close to 6y2e at the XYZ coordinates obtained for high scoring solution from SiteHound. 10,000 docking poses were generated by restricting the ligand to a box of 10 Å radius and perturbing (rotation + translation) the ligand 5 Å. Rosetta calculated the interface_delta score which is approximate measure of the interaction between the ligand and the protein. Top 10 solution sorted using interface_delta score were manually inspected in pymol. All 10 solutions docked the ligand in the active site. Key Features of the docked pose are: - The peptidomimetic molecule contains two phenylalanines and one arginine. - The Michael acceptor is placed close to C145 for covalent bond formation - The N-term Phe occupies hydrophobic pocket formed by residues H41, M49, F140, H163 - The C-term Phe occupies hydrophobic pocket formed by residues M165, L167, F185 and V186 - Arg forms a salt-bridge to E166 and another polar contact to the backbone carbonyls of residues L167 and P168. The ligand buries a total surface area of ~ 500 Å^2. Please see discussions for some pictures of the docked structure and docking evaluation. We had previously submitted a peptide ligand with sequence GFRGFS (submission # ABH-HOE-1cb). We converted it to a peptidomimetic molecule with a Michael acceptor for covalent bonding to Cys145 and docked it onto 6y2e PDB using rosetta ligand docking. The approximate ligand docking protocol is as follows, 1. First we used SiteHound to identify posssible ligand binding sites in 6y2e using a Methyl probe. Three binding sites were found but only the active site showed the highest score qualifying for the subsequent docking run. 2. The ligand was placed close to 6y2e at the XYZ coordinates obtained for high scoring solution from SiteHound. 10,000 docking poses were generated by restricting the ligand to a box of 10 Å radius and perturbing (rotation + translation) the ligand 5 Å. Rosetta calculated the interface_delta score which is approximate measure of the interaction between the ligand and the protein. Top 10 solution sorted using interface_delta score were manually inspected in pymol. All 10 solutions docked the ligand in the active site. Key Features of the docked pose are: - The peptidomimetic molecule contains two phenylalanines and one arginine. - The Michael acceptor is placed close to C145 for covalent bond formation - The N-term Phe occupies hydrophobic pocket formed by residues H41, M49, F140, H163 - The C-term Phe occupies hydrophobic pocket formed by residues M165, L167, F185 and V186 - Arg forms a salt-bridge to E166 and another polar contact to the backbone carbonyls of residues L167 and P168. The ligand buries a total surface area of ~ 500 Å^2. Please see the discussion form for some pictures of the docking pose and evaluation of the docking results",,,,,,,,,,FALSE,FALSE,4.766445699,1,,,01/04/2020,,,-1,2,FALSE,7,2,6813,2756,,MANUAL_POSSIBLY,1021.0665,152.1906996,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-MCP-85291e1d-1,CHA-MCP-85291e1d,CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1,,Chase Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Two of the key sites of interaction between many of the ligands is residue E166 and H163. Ligand x0104 is an example the forms a H-bond with the carbonyl of E166 and Ligand x0107 forms a H-bond with the NH of E166 and the NH of H163. The two ligands occupy different binding pockets however. It appears that the two pockets could be bridged by a linker that fits onto a more hydrophobic space. The suggested molecule is one example of what I am proposing by judging the distances and conformational flexibility needed to occupy both pockets and make similar binding interactions. Multiple other ligands also dock into the same two pockets and extend to nearly bridging, but they do not actually extend into both pockets. Other ligands binding similarly to x0104 are x0161, x0874 and x0946. Ligands binding similarly to x0107 are x0397, x0426, x0434, x0678 and x0967. Ligand x0967 offers another way to bind H163 with a -OMe group instead of a pyridyl Nitrogen I do not have any docking software available to me to test the ligand ability to bind effectively. I downloaded all of the pub files and examined them in a freeware protein viewer known as MolSoftBrowser. I can share captured images or the MolSoftBrowser files if needed. I did not attach since it appeared that you only wanted pub files uploaded",,,"x0104,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,1.86834094,0.11045317,1,,01/04/2020,,,-1,2,FALSE,7,7,1307,227,227,DOCKING,9.636218796,10.27864332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-MCP-85291e1d-2,CHA-MCP-85291e1d,NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1,,Chase Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Two of the key sites of interaction between many of the ligands is residue E166 and H163. Ligand x0104 is an example the forms a H-bond with the carbonyl of E166 and Ligand x0107 forms a H-bond with the NH of E166 and the NH of H163. The two ligands occupy different binding pockets however. It appears that the two pockets could be bridged by a linker that fits onto a more hydrophobic space. The suggested molecule is one example of what I am proposing by judging the distances and conformational flexibility needed to occupy both pockets and make similar binding interactions. Multiple other ligands also dock into the same two pockets and extend to nearly bridging, but they do not actually extend into both pockets. Other ligands binding similarly to x0104 are x0161, x0874 and x0946. Ligands binding similarly to x0107 are x0397, x0426, x0434, x0678 and x0967. Ligand x0967 offers another way to bind H163 with a -OMe group instead of a pyridyl Nitrogen I do not have any docking software available to me to test the ligand ability to bind effectively. I downloaded all of the pub files and examined them in a freeware protein viewer known as MolSoftBrowser. I can share captured images or the MolSoftBrowser files if needed. I did not attach since it appeared that you only wanted pub files uploaded",,,"x0104,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,1.875937773,0.08733336,1,,01/04/2020,,,-1,2,FALSE,7,7,1307,227,227,DOCKING,9.636218796,10.27864332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-MCP-85291e1d-3,CHA-MCP-85291e1d,COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1,,Chase Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Two of the key sites of interaction between many of the ligands is residue E166 and H163. Ligand x0104 is an example the forms a H-bond with the carbonyl of E166 and Ligand x0107 forms a H-bond with the NH of E166 and the NH of H163. The two ligands occupy different binding pockets however. It appears that the two pockets could be bridged by a linker that fits onto a more hydrophobic space. The suggested molecule is one example of what I am proposing by judging the distances and conformational flexibility needed to occupy both pockets and make similar binding interactions. Multiple other ligands also dock into the same two pockets and extend to nearly bridging, but they do not actually extend into both pockets. Other ligands binding similarly to x0104 are x0161, x0874 and x0946. Ligands binding similarly to x0107 are x0397, x0426, x0434, x0678 and x0967. Ligand x0967 offers another way to bind H163 with a -OMe group instead of a pyridyl Nitrogen I do not have any docking software available to me to test the ligand ability to bind effectively. I downloaded all of the pub files and examined them in a freeware protein viewer known as MolSoftBrowser. I can share captured images or the MolSoftBrowser files if needed. I did not attach since it appeared that you only wanted pub files uploaded",,,"x0104,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,1.766025564,0.112380825,1,,01/04/2020,,,-1,2,FALSE,7,7,1307,227,227,DOCKING,9.636218796,10.27864332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-MCP-85291e1d-4,CHA-MCP-85291e1d,NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1,,Chase Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Two of the key sites of interaction between many of the ligands is residue E166 and H163. Ligand x0104 is an example the forms a H-bond with the carbonyl of E166 and Ligand x0107 forms a H-bond with the NH of E166 and the NH of H163. The two ligands occupy different binding pockets however. It appears that the two pockets could be bridged by a linker that fits onto a more hydrophobic space. The suggested molecule is one example of what I am proposing by judging the distances and conformational flexibility needed to occupy both pockets and make similar binding interactions. Multiple other ligands also dock into the same two pockets and extend to nearly bridging, but they do not actually extend into both pockets. Other ligands binding similarly to x0104 are x0161, x0874 and x0946. Ligands binding similarly to x0107 are x0397, x0426, x0434, x0678 and x0967. Ligand x0967 offers another way to bind H163 with a -OMe group instead of a pyridyl Nitrogen I do not have any docking software available to me to test the ligand ability to bind effectively. I downloaded all of the pub files and examined them in a freeware protein viewer known as MolSoftBrowser. I can share captured images or the MolSoftBrowser files if needed. I did not attach since it appeared that you only wanted pub files uploaded",,,"x0104,x0107",,,,,,,FALSE,FALSE,1.894065263,0.054351173,0,,01/04/2020,,,-1,2,FALSE,7,7,1307,227,227,DOCKING,9.636218796,10.27864332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-MCP-85291e1d-5,CHA-MCP-85291e1d,NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1,,Chase Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Two of the key sites of interaction between many of the ligands is residue E166 and H163. Ligand x0104 is an example the forms a H-bond with the carbonyl of E166 and Ligand x0107 forms a H-bond with the NH of E166 and the NH of H163. The two ligands occupy different binding pockets however. It appears that the two pockets could be bridged by a linker that fits onto a more hydrophobic space. The suggested molecule is one example of what I am proposing by judging the distances and conformational flexibility needed to occupy both pockets and make similar binding interactions. Multiple other ligands also dock into the same two pockets and extend to nearly bridging, but they do not actually extend into both pockets. Other ligands binding similarly to x0104 are x0161, x0874 and x0946. Ligands binding similarly to x0107 are x0397, x0426, x0434, x0678 and x0967. Ligand x0967 offers another way to bind H163 with a -OMe group instead of a pyridyl Nitrogen I do not have any docking software available to me to test the ligand ability to bind effectively. I downloaded all of the pub files and examined them in a freeware protein viewer known as MolSoftBrowser. I can share captured images or the MolSoftBrowser files if needed. I did not attach since it appeared that you only wanted pub files uploaded",,,"x0104,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,2.018755746,0.16516046,2,,01/04/2020,,,-1,2,FALSE,7,7,1307,227,227,DOCKING,9.636218796,10.27864332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-MCP-85291e1d-6,CHA-MCP-85291e1d,COc1cccc(NC(=O)Cc2cccc(CS(N)(=O)=O)c2)c1,,Chase Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Two of the key sites of interaction between many of the ligands is residue E166 and H163. Ligand x0104 is an example the forms a H-bond with the carbonyl of E166 and Ligand x0107 forms a H-bond with the NH of E166 and the NH of H163. The two ligands occupy different binding pockets however. It appears that the two pockets could be bridged by a linker that fits onto a more hydrophobic space. The suggested molecule is one example of what I am proposing by judging the distances and conformational flexibility needed to occupy both pockets and make similar binding interactions. Multiple other ligands also dock into the same two pockets and extend to nearly bridging, but they do not actually extend into both pockets. Other ligands binding similarly to x0104 are x0161, x0874 and x0946. Ligands binding similarly to x0107 are x0397, x0426, x0434, x0678 and x0967. Ligand x0967 offers another way to bind H163 with a -OMe group instead of a pyridyl Nitrogen I do not have any docking software available to me to test the ligand ability to bind effectively. I downloaded all of the pub files and examined them in a freeware protein viewer known as MolSoftBrowser. I can share captured images or the MolSoftBrowser files if needed. I did not attach since it appeared that you only wanted pub files uploaded",,,"x0104,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,1.891830879,0.16766119,2,,01/04/2020,,,-1,2,FALSE,7,7,1307,227,227,DOCKING,9.636218796,10.27864332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-MCP-85291e1d-7,CHA-MCP-85291e1d,CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1,,Chase Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Two of the key sites of interaction between many of the ligands is residue E166 and H163. Ligand x0104 is an example the forms a H-bond with the carbonyl of E166 and Ligand x0107 forms a H-bond with the NH of E166 and the NH of H163. The two ligands occupy different binding pockets however. It appears that the two pockets could be bridged by a linker that fits onto a more hydrophobic space. The suggested molecule is one example of what I am proposing by judging the distances and conformational flexibility needed to occupy both pockets and make similar binding interactions. Multiple other ligands also dock into the same two pockets and extend to nearly bridging, but they do not actually extend into both pockets. Other ligands binding similarly to x0104 are x0161, x0874 and x0946. Ligands binding similarly to x0107 are x0397, x0426, x0434, x0678 and x0967. Ligand x0967 offers another way to bind H163 with a -OMe group instead of a pyridyl Nitrogen I do not have any docking software available to me to test the ligand ability to bind effectively. I downloaded all of the pub files and examined them in a freeware protein viewer known as MolSoftBrowser. I can share captured images or the MolSoftBrowser files if needed. I did not attach since it appeared that you only wanted pub files uploaded",,,"x0104,x0107",,,,,,,FALSE,FALSE,1.895590123,0.11162257,1,,01/04/2020,,,-1,2,FALSE,7,7,1307,227,227,DOCKING,9.636218796,10.27864332,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-0c651a4b-1,JON-UIO-0c651a4b,CNC(=O)NCC1C(CCl)CC2CN(S(=O)(=O)c3cc(C)c(C(=O)OC)cc3C)CCC21,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"This design is focused on merging a covalent hit (Mpro-x1336), with two non-covalent binders (Mpro-x0161, Mpro-x0540) - one on each side. The resulting complex molecular geometry resembles large parts of the structure of the catalytic pocket of 3CL-pro. If successful this kind of inhibitor - i. e. covalent with non-covalent entrance guides - can display high potency, precise accuracy and a long duration of action. Please regard this as my entry for the fast track of round 2",,,"x0161,x0540,x1336",,,,,,,FALSE,FALSE,4.03876265,0.8981199,,,01/04/2020,,,-1,2,FALSE,160,1,479,78,78,MANUAL,8.9275,11.93035,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABH-UNI-fbfec4c4-1,ABH-UNI-fbfec4c4,CC(=O)/C=C/C1(Cc2ccccc2)COC(Cn2cc3c(n2)CC(NC(=N)N)C3c2nc(Cc3ccccc3)co2)=N1,,Abhishek Jalan,FALSE,FALSE,FALSE,FALSE,FALSE,"We had previously submitted a peptide ligand with sequence GFRGFS (submission # ABH-HOE-1cb). We converted it to a peptidomimetic molecule with a Michael acceptor for covalent bonding to Cys145 and docked it onto 6y2e PDB using rosetta ligand docking. The approximate ligand docking protocol is as follows, 1. First we used SiteHound to identify posssible ligand binding sites in 6y2e using a Methyl probe. Three binding sites were found but only the active site showed the highest score qualifying for the subsequent docking run. 2. The ligand was placed close to 6y2e at the XYZ coordinates obtained for high scoring solution from SiteHound. 10,000 docking poses were generated by restricting the ligand to a box of 10 Å radius and perturbing (rotation + translation) the ligand 5 Å. Rosetta calculated the interface_delta score which is approximate measure of the interaction between the ligand and the protein. Top 10 solution sorted using interface_delta score were manually inspected in pymol. All 10 solutions docked the ligand in the active site. Key Features of the docked pose are: - The peptidomimetic molecule contains two phenylalanines and one arginine. - The Michael acceptor is placed close to C145 for covalent bond formation - The N-term Phe occupies hydrophobic pocket formed by residues H41, M49, F140, H163 - The C-term Phe occupies hydrophobic pocket formed by residues M165, L167, F185 and V186 - Arg forms a salt-bridge to E166 and another polar contact to the backbone carbonyls of residues L167 and P168. The ligand buries a total surface area of ~ 500 Å^2. Please see discussion for more details on the docking protocol and pictures",,,x0072,,,,,,,FALSE,FALSE,4.766445699,1,,,01/04/2020,,,-1,2,FALSE,7,1,1680,269,269,DOCKING,11.98400409,12.44606486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-6cae54d3-1,STU-CHA-6cae54d3,O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1,,Stuart Ward,FALSE,TRUE,TRUE,TRUE,FALSE,Combination of covalent fragment x0770 with non-covalent x1249. Docking compound in to crystal structure does not overlap as expected but scores highly with the morpholine filling another pocket and the urea occupying a similar area to the sulfonamide in x0195,3.8,5.420216403,"x0770,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.345461968,0.06599563,0,02/04/2020,02/04/2020,17/04/2020,30/06/2020,3,2,FALSE,20,1,262,40,40,DOCKING,12.63414634,11.97061707,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-7b3b91d5-1,STU-CHA-7b3b91d5,O=C(NCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1)[C@@H]1CCCOC1,,Stuart Ward,FALSE,TRUE,TRUE,TRUE,FALSE,Combination of covalent fragment x0770 with non-covalent x1249. Docking compound in to crystal structure does not overlap as expected but scores highly with the morpholine filling another pocket and the urea occupying a similar area to the sulfonamide in x0195,,,"x0770,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.832048693,0.23825379,2,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,262,40,40,DOCKING,12.63414634,11.97061707,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7ba87d62-1,NIM-UNI-7ba87d62,NS(=O)(=O)c1ccc2cccc(Cn3cc(-c4cccnc4)c(NC(=O)CCl)nc3=O)c2c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Cytosine core to merge fragments. Fragalysis snapshot https://fragalysis. diamond. ac. uk/viewer/react/snapshot/33e8072d-50cb-410d-825f-1ea1dc27bea8,,,"x0434,x0678,x0692,x0770,x0830,x1334,x1385,x1386",,,,,,,FALSE,FALSE,2.69562715,0.3221939,5,,02/04/2020,,,-1,2,FALSE,198,5,146,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7ba87d62-2,NIM-UNI-7ba87d62,Cc1ccccc1Cn1cc(-c2cccnc2)c(NC(=O)CCl)nc1=O,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Cytosine core to merge fragments. Fragalysis snapshot https://fragalysis. diamond. ac. uk/viewer/react/snapshot/33e8072d-50cb-410d-825f-1ea1dc27bea8,,,"x0434,x0678,x0692,x0770,x0830,x1334,x1385,x1386",,,,,,,FALSE,FALSE,2.44488583,0.21465783,2,,02/04/2020,,,-1,2,FALSE,198,5,146,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7ba87d62-3,NIM-UNI-7ba87d62,O=C(CCl)Nc1nc(=O)n(Cc2ccccc2Cl)cc1-c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Cytosine core to merge fragments. Fragalysis snapshot https://fragalysis. diamond. ac. uk/viewer/react/snapshot/33e8072d-50cb-410d-825f-1ea1dc27bea8,,,"x0434,x0678,x0692,x0770,x0830,x1334,x1385,x1386",,,,,,,FALSE,FALSE,2.450660051,0.21077287,2,,02/04/2020,,,-1,2,FALSE,198,5,146,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7ba87d62-4,NIM-UNI-7ba87d62,O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Cytosine core to merge fragments. Fragalysis snapshot https://fragalysis. diamond. ac. uk/viewer/react/snapshot/33e8072d-50cb-410d-825f-1ea1dc27bea8,,,"x0434,x0678,x0692,x0770,x0830,x1334,x1385,x1386",,,,,,,FALSE,FALSE,2.661492336,0.21528119,2,,02/04/2020,,,-1,2,FALSE,198,5,146,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-7ba87d62-5,NIM-UNI-7ba87d62,O=C(CCl)Nc1nc(=O)n(Cc2ccc(Br)s2)cc1-c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Cytosine core to merge fragments. Fragalysis snapshot https://fragalysis. diamond. ac. uk/viewer/react/snapshot/33e8072d-50cb-410d-825f-1ea1dc27bea8,,,"x0434,x0678,x0692,x0770,x0830,x1334,x1385,x1386",,,,,,,FALSE,FALSE,2.729506057,0.21075195,2,,02/04/2020,,,-1,2,FALSE,198,5,146,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-6d5cfe2b-1,STU-CHA-6d5cfe2b,O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,"Combination of covalent fragment x0770 with non-covalent x1249 and x0195. Sulfonyl urea analogue not docked, but parent urea scores highly (STU-CHA-6ca).",,,"x0770,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.512738092,0.17170985,2,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,155,21,21,DOCKING,7.332028986,14.31459275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-5350f95a-1,STU-CHA-5350f95a,O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,Combination of covalent fragment x0770 with non-covalent x1249. Compound not docked. Terminal amide of piperazinone looking to make interactions with Thr 190 and Gln192 filling a similar pocket to occupied by the sulfonamide in x0195. Parent urea (STU-CHA-6ca) scored highly in docking.,,,"x0770,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.524237154,0.19866687,2,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,289,42,42,DOCKING,8.283333333,12.50423333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-128b80be-1,STU-CHA-128b80be,N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1,,Stuart Ward,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of covalent fragment x0770 with non-covalent x1249 and x0195 with change of chloroacetamide warhead. Sulfonyl urea analogue not docked, but parent urea (STU-CHA-6ca) scores highly",,,"x0195,x0770,x1249",,,,,,,FALSE,FALSE,2.606753128,0.1699303,2,,02/04/2020,,,-1,2,FALSE,20,2,193,26,26,DOCKING,10.80142857,13.91768571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-128b80be-2,STU-CHA-128b80be,C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1,,Stuart Ward,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of covalent fragment x0770 with non-covalent x1249 and x0195 with change of chloroacetamide warhead. Sulfonyl urea analogue not docked, but parent urea (STU-CHA-6ca) scores highly",,,"x0195,x0770,x1249",,,,,,,FALSE,FALSE,2.573345409,0.16958787,2,,02/04/2020,,,-1,2,FALSE,20,2,193,26,26,DOCKING,10.80142857,13.91768571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-7e77017b-1,STU-CHA-7e77017b,CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CCN(C(=O)CCl)CC1,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,"Combination of covalent fragment x0770 with non-covalent x0195. Docking compound in to crystal structure shows very good fragment overlap. Sulfonamide NH2 interacts with Glu166 (N-O 2. 9A) and a weaker interaction of sulfonamide O with GLN189 (O-N 3. 2A). Both methyl isomers score highly in docks, to fill similar space to Chloro in x1382.",,,"x0195,x0770",,,,,,,FALSE,FALSE,3.055199868,0.45780018,3,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,340,54,54,DOCKING,7.166561404,13.34351895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-91df9a40-1,STU-CHA-91df9a40,CC(NC(=O)CCl)c1cc(Cl)ccc1Oc1cccc(S(N)(=O)=O)c1,,Stuart Ward,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of covalent fragment x1382 with non-covalent x0195 (and similar). Docking in to crystal structure scores highly with sulfonamide NH2 interacting with Glu166 (N-O 2. 8A).,,,"x0195,x1382",,,,,,,FALSE,FALSE,2.658959737,0.30551898,2,,02/04/2020,,,-1,2,FALSE,20,1,182,26,26,DOCKING,7.342380952,14.25014762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-1,JOH-UNI-27ac80fd,CC(=O)N1CCN(CN2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.150324353,0.15699394,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-2,JOH-UNI-27ac80fd,O=C(CF)N1CCN(CN2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.444958325,0.19040115,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-3,JOH-UNI-27ac80fd,C=CC(=O)N1CCN(CN2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.403981698,0.16133527,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-4,JOH-UNI-27ac80fd,O=C(CCl)N1CCN(CN2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.308408621,0.16373251,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-5,JOH-UNI-27ac80fd,CC(=O)N1CCN(CN2CCCOCC2)C(C)C1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.896103112,0.23291275,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-6,JOH-UNI-27ac80fd,CC(=O)N1CCN(CN2CCCOCC2)CC1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.873721212,0.23255534,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-7,JOH-UNI-27ac80fd,CC1CN(C(=O)CF)CCN1CN1CCCOCC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.157285348,0.31224522,3,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-8,JOH-UNI-27ac80fd,CC1CN(C(=O)CCl)CCN1CN1CCCOCC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.02579304,0.23974682,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-9,JOH-UNI-27ac80fd,CC1CN(CN2CCCOCC2)CCN1C(=O)CF,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.129100732,0.28239775,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-10,JOH-UNI-27ac80fd,C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.120121245,0.27661562,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-11,JOH-UNI-27ac80fd,C=CC(=O)N1CCN(CN2CCCOCC2)CC1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.082569963,0.2779115,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-12,JOH-UNI-27ac80fd,N#CN1CCN(CN2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.753956331,0.16079102,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-13,JOH-UNI-27ac80fd,CC1CN(C#N)CCN1CN1CCCOCC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.464046576,0.2768607,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-14,JOH-UNI-27ac80fd,CC1CN(CN2CCCOCC2)CCN1C#N,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.439762117,0.27483416,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-15,JOH-UNI-27ac80fd,N#CN1CCN(C2(N3CCCOCC3)CC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.362401817,0.351166,3,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-16,JOH-UNI-27ac80fd,N#CN1CCN(C(F)(F)N2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.4098652,0.52562,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-17,JOH-UNI-27ac80fd,N#CN1CCN(C(=O)N2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.6740198,0.09399754,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-18,JOH-UNI-27ac80fd,N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.967373553,0.73278844,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-19,JOH-UNI-27ac80fd,CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,TRUE,TRUE,2.099693254,0.09341678,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-20,JOH-UNI-27ac80fd,CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.831872166,0.51589304,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-21,JOH-UNI-27ac80fd,N#CN1CCN(CN2CCOCCS2(=O)=O)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.375486014,0.16054362,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-22,JOH-UNI-27ac80fd,N#CN1CCN(C(F)N2CCCOCC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.673425854,0.6937894,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-23,JOH-UNI-27ac80fd,O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1,CC(=O)N1CCN(Cc2ccc(Br)s2)CC1,John Spencer,FALSE,TRUE,TRUE,FALSE,TRUE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,. Second batch of submissions of fragments in order to generate Moonshot CID.",,,"x1385,x1077",x1385,x1385,,Chloroacetamide,5RFR,piperazine-chloroacetamide,TRUE,TRUE,2.236935813,0,0,,02/04/2020,,16/04/2021,6,2,FALSE,251,42,473,186,186,MANUAL_POSSIBLY,65.6984153,27.55417432,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-24,JOH-UNI-27ac80fd,O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.384864659,0.08368737,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-25,JOH-UNI-27ac80fd,O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.215463118,0.08405106,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-26,JOH-UNI-27ac80fd,C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,TRUE,TRUE,2.314859118,0,0,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-27,JOH-UNI-27ac80fd,N#CN1CCN(Cc2ccc(Br)s2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.724593584,0.0837347,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-28,JOH-UNI-27ac80fd,CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.97136342,0.17615137,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-29,JOH-UNI-27ac80fd,CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.925529882,0.17584664,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-30,JOH-UNI-27ac80fd,O=C(CCl)N1CCN(C(F)(F)c2ccc(Br)s2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.036814032,0.5313079,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-31,JOH-UNI-27ac80fd,CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,2.921257812,0.5682318,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-32,JOH-UNI-27ac80fd,O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.893210627,0.15154546,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-33,JOH-UNI-27ac80fd,O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.573408976,0.5353801,4,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-34,JOH-UNI-27ac80fd,C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.662155405,0.32338387,3,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-35,JOH-UNI-27ac80fd,CC1CN(C(=O)CCl)CCN1C(F)(F)c1ccc(Br)s1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.692439379,0.59148747,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-36,JOH-UNI-27ac80fd,N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.556132048,0.59375554,,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-37,JOH-UNI-27ac80fd,N#CN1CCN(C2(c3ccc(Br)s3)CC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.385618505,0.14105001,1,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-38,JOH-UNI-27ac80fd,COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.641088598,0.25436634,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-39,JOH-UNI-27ac80fd,COCCc1cc(Br)sc1CN1CCN(C(=O)CCl)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.722945315,0.16598487,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-40,JOH-UNI-27ac80fd,COCc1cc(C2(N3CCN(C#N)CC3)CC2)sc1Br,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.604185026,0.30674666,3,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-27ac80fd-41,JOH-UNI-27ac80fd,COCCc1cc(Br)sc1C1(N2CCN(C#N)CC2)CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Addressing excellent overlay of 1385 (cov) and 1077 frags. Added solubility enable by addition of ethers All by eye, inclusion of the thiophene moiety,.",,,"x1077,x1385",,,,,,,FALSE,FALSE,3.504016241,0.180857,2,,02/04/2020,,,-1,2,FALSE,251,42,156,24,24,MANUAL_POSSIBLY,7.872666667,13.52383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-b6a619a1-1,PAU-UNI-b6a619a1,C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of covalent fragment x0749 and non covalent x0107.,,,"x0107,x0749",,,,,,,FALSE,FALSE,3.233342989,0.4045876,3,,02/04/2020,,,-1,2,FALSE,15,1,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-83dacf15-1,STU-CHA-83dacf15,NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2,,Stuart Ward,FALSE,TRUE,TRUE,TRUE,FALSE,Combination of covalent fragment x0770 with non-covalent x0195. Docking compound in to crystal structure shows very good fragment overlap. Sulfonamide NH2 interacts with Glu166 (N-O 2. 8A) and a weaker interaction of sulfonamide O with GLN189 (O-N 3. 1A). Ideas related to main compound have alternative warheads,19.5,4.709965389,"x0195,x0770",,,,,,,FALSE,FALSE,2.432073874,0.062748015,0,02/04/2020,02/04/2020,17/04/2020,16/06/2020,3,2,FALSE,20,3,313,47,47,DOCKING,9.22,14.3621,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-83dacf15-2,STU-CHA-83dacf15,C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1,,Stuart Ward,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of covalent fragment x0770 with non-covalent x0195. Docking compound in to crystal structure shows very good fragment overlap. Sulfonamide NH2 interacts with Glu166 (N-O 2. 8A) and a weaker interaction of sulfonamide O with GLN189 (O-N 3. 1A). Ideas related to main compound have alternative warheads,,,"x0195,x0770",,,,,,,FALSE,FALSE,2.503071016,0.09086662,1,,02/04/2020,,,-1,2,FALSE,20,3,313,47,47,DOCKING,9.22,14.3621,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-83dacf15-3,STU-CHA-83dacf15,N#CCC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1,,Stuart Ward,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of covalent fragment x0770 with non-covalent x0195. Docking compound in to crystal structure shows very good fragment overlap. Sulfonamide NH2 interacts with Glu166 (N-O 2. 8A) and a weaker interaction of sulfonamide O with GLN189 (O-N 3. 1A). Ideas related to main compound have alternative warheads,,,"x0195,x0770",,,,,,,FALSE,FALSE,2.533848035,0.13343585,1,,02/04/2020,,,-1,2,FALSE,20,3,313,47,47,DOCKING,9.22,14.3621,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-09bcc2f6-1,STU-CHA-09bcc2f6,Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CCN(C(=O)CCl)CC1)CC2,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,Combination of covalent fragment x0770 with non-covalent x0195. Docking compound in to crystal structure shows very good fragment overlap. Sulfonamide NH2 interacts weakly with Glu166 (N-O 3. 0A). Additional methyl fills pocket slightly better.,,,"x0195,x0770",,,,,,,FALSE,FALSE,2.581410259,0.1714612,1,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,245,34,34,DOCKING,7.796,14.08167556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-814c6126-1,STU-CHA-814c6126,NS(=O)(=O)c1cc2c(cc1C(F)F)CCN(CC1CCN(C(=O)CCl)CC1)C2,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,"Combination of covalent fragment x0770 with non-covalent x0195. Docking compound in to crystal structure shows very good fragment overlap. Sulfonamide NH2 interacts weakly with Glu166 (N-O 2. 9A). CF2H utilised to fill small pocket, however, does not score quite as well as CH3 in docking score.",,,"x0195,x0770",,,,,,,FALSE,FALSE,2.861300452,0.352398,4,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,296,46,46,DOCKING,6.249666667,11.67870167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-07310c75-1,STU-CHA-07310c75,Cc1cccc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c1,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,Modification of covalent fragment x0692 looking to occupy region filled by fragment x0395. Docking into crystal structure scores highly with spiro cyclobutyl amide interacting with Arg188 (NH-O 2. 2A).,,,"x0395,x0692",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.702678259,0.11155111,1,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,202,29,29,DOCKING,8.891505376,14.33613011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-0f79177c-1,STU-CHA-0f79177c,NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,Modification hybrid of covalent fragments x0692 and non-covalent fragments x0305 and x0195. Docking into crystal structure scores highly with the sulfonamide S=O making interactions with Gln189 (S=O - NH 2. 7A) and the S-NH2 with Glu166 (N-O 1. 8A).,,,"x0195,x0305,x0692",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.707788379,0.17205927,2,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,250,41,41,DOCKING,6.878787879,14.77101212,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-0be58c98-1,STU-CHA-0be58c98,Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,Modification of covalent fragment x0692. Pendent amide makes additonal interactions with Glu166 backbone (NH-C=O 2. 3A and C=O-NH 1. 9A).,,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.786028698,0.309891,2,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,137,22,22,MANUAL_POSSIBLY,5.641666667,15.8758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-b33c5197-1,PAU-UNI-b33c5197,O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1,,Paul Brear,FALSE,FALSE,FALSE,FALSE,FALSE,combination of covalent fragment x0749 and non covalent 0678.,,,"x0678,x0749",,,,,,,FALSE,FALSE,2.818296467,0.20608935,1,,02/04/2020,,,-1,2,FALSE,15,1,63,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-545e7bd3-1,STU-CHA-545e7bd3,Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)cc(=O)[nH]1,,Stuart Ward,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of covalent fragment x0692 looking to occupy region filled by fragment x0395. Not docked in to crystal structure but parent example (STU-CHA-073) sees spiro cyclobutyl amide interact with Arg188. Looking to exploit possible interaction of pyridone with Gln189.,,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.139300331,0.258427,2,,02/04/2020,,,-1,2,FALSE,20,2,275,39,39,DOCKING,9.350813953,13.34993256,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-545e7bd3-2,STU-CHA-545e7bd3,Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c[nH]c1=O,,Stuart Ward,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of covalent fragment x0692 looking to occupy region filled by fragment x0395. Not docked in to crystal structure but parent example (STU-CHA-073) sees spiro cyclobutyl amide interact with Arg188. Looking to exploit possible interaction of pyridone with Gln189.,,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.113546485,0.1975045,2,,02/04/2020,,,-1,2,FALSE,20,2,275,39,39,DOCKING,9.350813953,13.34993256,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STU-CHA-464c0256-1,STU-CHA-464c0256,NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1,,Stuart Ward,FALSE,TRUE,FALSE,FALSE,FALSE,Modification of covalent fragment x0692 and x0305. Not docked in to crystal structure. Modest docking score for parent N-Et amine-pyridine. Looking for sulfonamide to make interactions with Glu166 or Gln189.,,,"x0305,x0692",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.472921438,0.1611913,2,,02/04/2020,17/04/2020,,-1,2,FALSE,20,1,209,30,30,DOCKING,6.584666667,12.09810242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-UNI-c79d77dd-1,KEN-UNI-c79d77dd,CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21,,Ken Lewtas,FALSE,FALSE,FALSE,FALSE,FALSE,"The rationale behind the structure came from looking at target site and also the HIT molecules. It occurred to me that the sizes of the HIT molecules and the placement of the functional groups were similar to commercial CNS antidepressants. My question was ""could such drugs work as antiviral agents?"" If so, use could be very quick. Taking Imipramine and converting the end group to an amide produced a molecule that, under superposition with HITs, produced a close match with their functional groups. The trans-gauche side-chain structure is the most stable conformer in solution. Hence I thought it was worth submitting at this early stage of participation. Further modification could be removing one of the aromatic rings. I have submitted a. pdb file but not as a ""bound"" structure. I do not have this capability at the moment but will do soon. Details are given in the Notes section This is probably more relevant to the non-covalent round. If not is unacceptable for this round, perhaps it could be submitted for a future round. I have very little protein experience but quite a lot of experience in molecular design and interactions in different and vary varied fields (including CNS drugs). I have started work with the Hartree Centre so this will enable more realistic and bigger simulations, including MD for example. Details of this submission: C20H24N2O MW: 308. 4 Dipole moment: 3. 41D Area: 370A2 Volume: 350A3 Ovality: 1. 54 LogP: 3. 25 Polarizability: 67. 65 HBD: 0, HBA: 3",,,x0830,,,,,,,FALSE,FALSE,2.098079633,0.08415409,1,,02/04/2020,,,-1,2,FALSE,1,1,1511,250,250,MANUAL_POSSIBLY,9.805111111,10.67299429,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAC-SHE-fb00f511-1,JAC-SHE-fb00f511,Cc1nc(-c2ccccc2)c(NCC(C2CCC(c3cn(C)nn3)N2)S(C)(=O)=O)s1,,Jack Slater,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments: X1226_0 ; X1235_0 Phenyl ring and thiazole ring occupy hydrophobic pockets. Both -NH groups form key hydrogen-bonding interactions with Histidine-80 residue. Triazole N1 undergoes hydrogen-bonding interaction with Histidine-80 residue. Triazole N2 undergoes hydrogen-bonding interaction with Asparagine-63 residue. Sulfone group undergoes relatively weaker hydrogen-bonding interactions with surface H2O (anchoring interaction). Cannot comment on ease of synthesis or prior experience",,,x1249,,,,,,,FALSE,FALSE,4.310271487,0.5794127,4,,02/04/2020,,,-1,2,FALSE,4,1,518,60,60,MANUAL_POSSIBLY,15.01333333,15.26791042,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEA-WAB-7f018ee1-1,NEA-WAB-7f018ee1,CC(=O)N(CCC1CCON1)C1CC(c2ccc3c(c2)N(C)CCC3)CC(S(N)(O)O)C1,,Neal Hayhurst,FALSE,FALSE,FALSE,FALSE,FALSE,"There are three sub-regions of the binding pocket targeted for non-covalent binding by this molecule. First, the 0072 fragment is designed to interact with Cys 44, Ser 46, and Met 49. The 0195 double ring structure targets the sub-pocket defined by residues Glu 189, Arg 188, His 41, and Met 49. The five-membered ring from fragment 0397 targets the sub-pocket defined by residues Leu 141, Asn 142, Gly 143, Ser 144, the catalytic Cys 145, and His 163, His 164, Met 165, and Glu 166. The carbonyl from fragment 0752 is designed to covalently bind to Cys 145",,,"x0072,x0195,x0397,x0752",,,,,,,FALSE,FALSE,4.733277133,1,,,02/04/2020,,,-1,2,FALSE,1,1,559,98,98,MANUAL_POSSIBLY,9.216828283,13.55029717,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAC-SHE-fc18d444-1,JAC-SHE-fc18d444,CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1,,Jack Slater,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by fragments: X0194_0 ; X0177_0 Interactions judged by eye. Phenyl ring occupies a hydrophobic pocket. meta-positioned pyridyl nitrogen undergoes hydrogen-bonding with H2O network. Amide carbonyl undergoes key hydrogen-bonding interaction with Histidine-80 (A. N/0). Pyrrole nitrogen also engages Histidine-80 in hydrogen bonding (A. NE2/0). Terminal acetamide chain engages in peripheral hydrogen-bonding interactions with Glutamic acid-55 residue (A. CA/0)/. Cannot comment on ease of synthesis or prior experience",,,x0195,,,,,,,FALSE,FALSE,2.582835852,0.19033532,1,,02/04/2020,,,-1,2,FALSE,4,1,529,69,69,MANUAL_POSSIBLY,13.52625755,15.25930402,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-a58865cc-1,EMI-TUK-a58865cc,N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine X0434 with X0991 to add the ""chelating interaction"" of X0091 to X0434. The aromatic bridge between the two fragments ensures planarity, as the proximity of the binding motifs require such a relation. One can try different functions here, that are capable of ""chelating interactions"". One could also hope for self assembly when using a chained bridge. This may have the benefit of easier entry into the cavity The activity may be pH dependent, especially for the carbonic acids. One may want to swap the trifunctionalized amine (meaning no H substituent) for a carbon, if this makes synthesis easier. It serves no special purpose other than keeping close analogy to X0434",,,"x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.202264698,0.09176383,1,,02/04/2020,,,-1,2,FALSE,10,7,678,111,111,MANUAL_POSSIBLY,9.738074534,10.6300528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-a58865cc-2,EMI-TUK-a58865cc,O=C(Nc1cccnc1)N(c1ccccc1)c1cccc([N+](=O)[O-])c1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine X0434 with X0991 to add the ""chelating interaction"" of X0091 to X0434. The aromatic bridge between the two fragments ensures planarity, as the proximity of the binding motifs require such a relation. One can try different functions here, that are capable of ""chelating interactions"". One could also hope for self assembly when using a chained bridge. This may have the benefit of easier entry into the cavity The activity may be pH dependent, especially for the carbonic acids. One may want to swap the trifunctionalized amine (meaning no H substituent) for a carbon, if this makes synthesis easier. It serves no special purpose other than keeping close analogy to X0434",,,"x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.144460852,0.08085894,1,,02/04/2020,,,-1,2,FALSE,10,7,678,111,111,MANUAL_POSSIBLY,9.738074534,10.6300528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-a58865cc-3,EMI-TUK-a58865cc,O=C(O)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine X0434 with X0991 to add the ""chelating interaction"" of X0091 to X0434. The aromatic bridge between the two fragments ensures planarity, as the proximity of the binding motifs require such a relation. One can try different functions here, that are capable of ""chelating interactions"". One could also hope for self assembly when using a chained bridge. This may have the benefit of easier entry into the cavity The activity may be pH dependent, especially for the carbonic acids. One may want to swap the trifunctionalized amine (meaning no H substituent) for a carbon, if this makes synthesis easier. It serves no special purpose other than keeping close analogy to X0434",,,"x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.052112775,0.08425871,1,,02/04/2020,,,-1,2,FALSE,10,7,678,111,111,MANUAL_POSSIBLY,9.738074534,10.6300528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-a58865cc-4,EMI-TUK-a58865cc,O=C(Nc1cccnc1)N(CCC[N+](=O)[O-])c1ccccc1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine X0434 with X0991 to add the ""chelating interaction"" of X0091 to X0434. The aromatic bridge between the two fragments ensures planarity, as the proximity of the binding motifs require such a relation. One can try different functions here, that are capable of ""chelating interactions"". One could also hope for self assembly when using a chained bridge. This may have the benefit of easier entry into the cavity The activity may be pH dependent, especially for the carbonic acids. One may want to swap the trifunctionalized amine (meaning no H substituent) for a carbon, if this makes synthesis easier. It serves no special purpose other than keeping close analogy to X0434",,,"x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.360439841,0.16073416,2,,02/04/2020,,,-1,2,FALSE,10,7,678,111,111,MANUAL_POSSIBLY,9.738074534,10.6300528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-a58865cc-5,EMI-TUK-a58865cc,O=C(O)CCCN(C(=O)Nc1cccnc1)c1ccccc1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine X0434 with X0991 to add the ""chelating interaction"" of X0091 to X0434. The aromatic bridge between the two fragments ensures planarity, as the proximity of the binding motifs require such a relation. One can try different functions here, that are capable of ""chelating interactions"". One could also hope for self assembly when using a chained bridge. This may have the benefit of easier entry into the cavity The activity may be pH dependent, especially for the carbonic acids. One may want to swap the trifunctionalized amine (meaning no H substituent) for a carbon, if this makes synthesis easier. It serves no special purpose other than keeping close analogy to X0434",,,"x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.000556324,0.087859474,1,,02/04/2020,,,-1,2,FALSE,10,7,678,111,111,MANUAL_POSSIBLY,9.738074534,10.6300528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-a58865cc-6,EMI-TUK-a58865cc,NC(N)=NCCN(C(=O)Nc1cccnc1)c1ccccc1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine X0434 with X0991 to add the ""chelating interaction"" of X0091 to X0434. The aromatic bridge between the two fragments ensures planarity, as the proximity of the binding motifs require such a relation. One can try different functions here, that are capable of ""chelating interactions"". One could also hope for self assembly when using a chained bridge. This may have the benefit of easier entry into the cavity The activity may be pH dependent, especially for the carbonic acids. One may want to swap the trifunctionalized amine (meaning no H substituent) for a carbon, if this makes synthesis easier. It serves no special purpose other than keeping close analogy to X0434",,,"x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.2979805,0.14358304,1,,02/04/2020,,,-1,2,FALSE,10,7,678,111,111,MANUAL_POSSIBLY,9.738074534,10.6300528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-a58865cc-7,EMI-TUK-a58865cc,N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine X0434 with X0991 to add the ""chelating interaction"" of X0091 to X0434. The aromatic bridge between the two fragments ensures planarity, as the proximity of the binding motifs require such a relation. One can try different functions here, that are capable of ""chelating interactions"". One could also hope for self assembly when using a chained bridge. This may have the benefit of easier entry into the cavity The activity may be pH dependent, especially for the carbonic acids. One may want to swap the trifunctionalized amine (meaning no H substituent) for a carbon, if this makes synthesis easier. It serves no special purpose other than keeping close analogy to X0434",,,"x0434,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.23305083,0.16686492,2,,02/04/2020,,,-1,2,FALSE,10,7,678,111,111,MANUAL_POSSIBLY,9.738074534,10.6300528,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-1,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,TRUE,TRUE,2.140569833,0.08103789,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-2,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.203931046,0.08114907,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-3,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.266025189,0.080556035,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-4,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.308714314,0.08686598,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-5,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.270134473,0.090583235,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-6,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.247624621,0.08726445,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-7,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.351403438,0.0808479,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-8,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.308714314,0.08636096,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-9,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.312823598,0.086714916,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-10,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.208137019,0.08755455,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-11,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.274243757,0.080801465,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-12,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.312823598,0.086876065,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VID-DNY-1d288c6c-13,VID-DNY-1d288c6c,O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Br)cc3)nn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,By Eye. I am working in the field of medicinal chemistry in designing targets for infectious diseases. Designed tyrosine kinase and enoyl acp reductase inhibitors,,,x1385,,,,,,,FALSE,FALSE,2.428318136,0.09473591,1,,02/04/2020,,,-1,2,FALSE,54,13,163,25,25,MANUAL_POSSIBLY,11.59321678,12.72498951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-1,JON-UIO-f971c856,COC1C=C(O)CC1NCCN1C(C)=CCC(C)=C1C(O)/C=C/F,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,5.115843841,1,,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-2,JON-UIO-f971c856,C=CC1=C(NCC(=O)NC2C=NC=CC2)C(C)C(C(C)(C)C)=C1O,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,4.703107914,1,,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-3,JON-UIO-f971c856,CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,4.442567526,0.9753219,,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-4,JON-UIO-f971c856,C=C1N2C(NCS(N)(=O)=O)=C(C)CCC2CCN1[C@H]1CC[C@@H](C(=O)NC)O1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,4.638551854,0.9527453,,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-5,JON-UIO-f971c856,CC(O)N1CCN(C2=C(C#N)C(F)=C(Cl)CC2C(O)S(N)(=O)=O)CC1C,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,4.915796554,1,,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-6,JON-UIO-f971c856,CCNC1CC=C(F)C=C1CNC(=O)[C@@]1(C)[C@H]2C(CC[C@@]2(C)O)C2(C)CCC21C(=O)O,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,5.312193136,1,,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-7,JON-UIO-f971c856,CNC(=O)C1=C(C)CCC2C(CO)CN(CCS(N)(=O)=O)CN12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,4.060266473,0.9006847,,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-f971c856-8,JON-UIO-f971c856,CC1CCCC(NCS(N)(=O)=O)N1CC/C(F)=C/CO,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the COVID-19 / SARS-CoV-2 protease transition state analogue inhibitor template generated by the Quantum Corona project. The resulting high-scoring molecules were filtered on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. All molecules presented here are P-glycoprotein substrates, have a high GI absorption and have a favorable bioavailability score. The final subsection of molecules presented here was decided on by hand based on a range of factors including synthetic accessibility and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to Jarvist Moore Frost at Imperial College London's Blackett Laboratory for kick-starting the the Quantum Corona project and making the protease transition state analogue inhibitor template widely available",,,x1382,,,,,,,FALSE,FALSE,4.389137533,0.49499545,5,,02/04/2020,,,-1,2,FALSE,160,8,1189,173,173,MANUAL_POSSIBLY,19.30126437,12.51616437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-1,DAN-RED-da448e80,Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.649769767,0.20105633,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-2,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccccc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.928991305,0.20047668,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-3,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccccc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.944198077,0.20040059,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-4,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccccc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.01166785,0.20075662,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-5,DAN-RED-da448e80,Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(F)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.724529581,0.16344747,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-6,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(F)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.994287054,0.20379893,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-7,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(F)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.00868746,0.18085113,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-8,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccc(F)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.074308746,0.1638807,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-9,DAN-RED-da448e80,Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.719112798,0.20357326,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-10,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(Cl)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.989179802,0.20088412,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-11,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(Cl)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.003790095,0.20323984,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-12,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccc(Cl)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.06941138,0.20287193,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-13,DAN-RED-da448e80,COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)Nc2cnccc2C)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.694841933,0.23620248,2,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-14,DAN-RED-da448e80,COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCc3ccncc32)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.958238145,0.21221308,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-15,DAN-RED-da448e80,COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCCc3ccncc32)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.976105146,0.21672985,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-16,DAN-RED-da448e80,COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCOc3ccncc32)cc1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.039136118,0.21628639,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-17,DAN-RED-da448e80,Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,2.9705775,0.24022025,2,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-18,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1cccs1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.221894442,0.21805373,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-19,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1cccs1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.221977956,0.22117876,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-RED-da448e80-20,DAN-RED-da448e80,CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1cccs1,,Daniel Cox,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragments x0072 and x0107. Linking the methyl and amino groups of the 3-amino-4-methylpyridine as a 5- or 6-membered ring removes a rotational bond. Fragment x0104 has a fluorophenyl group which merges well with the phenyl group of x0072, hence analogues containing hydrogen bond acceptors are included. Likewise x1418 has a thiophene group which merges well with the phenyl of x0072 so these analogues are also suggested The molecules would be simple to synthesise. Starting with the relevant 3-​amino-​2-​arylpropanoic acid, sulfonamide formation and amide formation with the relevant amine is all that is required. All the relevant building blocks are stocked by Enamine",,,"x0072,x0104,x0107,x1418",,,,,,3-aminopyridine-like,FALSE,FALSE,3.292424336,0.22145662,1,,02/04/2020,,,-1,2,FALSE,20,20,688,107,107,MANUAL,11.19315789,12.33539123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-1,AMI-CSI-2ea5bed6,O=C1C2C=CC=CC2[Se]N1c1cc(O)cc(O)c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.561696439,1,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-2,AMI-CSI-2ea5bed6,O=C1C2C=CC=CC2[Se]N1c1ccc(F)cc1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.195436357,0.9162535,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-3,AMI-CSI-2ea5bed6,NC(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.175260424,0.9646973,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-4,AMI-CSI-2ea5bed6,NC(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.121832219,0.9534921,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-5,AMI-CSI-2ea5bed6,O=C1C2C=CC=CC2[Se]N1CCO,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.971879159,0.8936648,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-6,AMI-CSI-2ea5bed6,CC(C)(CO)N1[Se]C2C=CC=CC2C1=O,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.908352792,0.8998864,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-7,AMI-CSI-2ea5bed6,O=C1C2C=CC=CC2[Se]N1c1cccc2ccccc12,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,3.917570518,0.9875218,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-8,AMI-CSI-2ea5bed6,O=C1C2C=CC=CC2[Se]N1c1ccc2ccccc2c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,3.96445031,0.99274033,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-9,AMI-CSI-2ea5bed6,NS(=O)(=O)c1ccc2c(N3[Se]C4C=CC=CC4C3=O)cccc2c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.036691872,0.9044434,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-10,AMI-CSI-2ea5bed6,NS(=O)(=O)c1ccc2ccc(N3[Se]C4C=CC=CC4C3=O)cc2c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.082392324,1,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-11,AMI-CSI-2ea5bed6,NS(=O)(=O)c1ccc(N2[Se]C3C=CC=CC3C2=O)cc1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.159610884,0.99185735,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-CSI-2ea5bed6-12,AMI-CSI-2ea5bed6,NS(=O)(=O)c1cccc(N2[Se]C3C=CC=CC3C2=O)c1,,Amit Vernekar,FALSE,FALSE,FALSE,FALSE,FALSE,"The drawn oragnoselenium compound is an analogue of the antioxidant glutathione peroxidase mimetic, ebselen. Ebselen is in clinical trials as a potent catalytic antioxidant. From previous studies, ebselen is known to inhibit helicase related to hepatitis C virus. It is also known capsid inhibitor of HIV replication. Recently, a report appeared in Biorxiv on the descovery of viral inhibitors, which mentions the target of SARS-CoV-2 that covalently binds to a catalytic dyad in COVID-19 virus Mpro. In this regard, the analogues of ebselen may be effective. Structures are also proposed by visual understanding I am a medicinal, bioinorganic and biomimetic chemist, working in the area of antioxidant chemistry, biofilms, and nanomaterials. I have an exprience in synthesizing organoselenium compounds",,,x0749,,,,,,,FALSE,FALSE,4.242472698,1,,,02/04/2020,,,-1,2,FALSE,16,12,806,119,119,MANUAL_POSSIBLY,14.44014463,12.73843554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-1,JON-UIO-cc955e79,CCC(C1N=CC=C1CO)C(O)/C(C1=C(CO)NC(=O)CC1)=C(\C)Cl,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,5.046876383,1,,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-2,JON-UIO-cc955e79,CCNC1=NC=CCC1CC1(C2(O)CC(F)=CCO2)CCN(C)C1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,5.238369715,1,,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-3,JON-UIO-cc955e79,CCCNC1=NCC(C#N)C=C1CC1C(C)NC2=NC=CCC21,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,5.339374464,1,,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-4,JON-UIO-cc955e79,CNC(=O)N[C@H]1CCOC(N)(CO)O1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,4.525167505,0.9756227,,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-5,JON-UIO-cc955e79,CC(CCO)(C1=C(O)COC(O)=C1)[C@H]1CC[C@@H](CO)O1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,4.812822077,1,,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-6,JON-UIO-cc955e79,C[C@H](C1=C(O)CC(O)=C1)C1(C(=O)O)CC=C(O)CC1C(=O)O,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,4.94569316,1,,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-7,JON-UIO-cc955e79,CNC(=O)NC1=C([C@H](C)C(=O)NC)CC(O)C1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,3.979963704,0.62557864,4,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-cc955e79-8,JON-UIO-cc955e79,N#CC1=CCCC=C1C1=NC(SCC(=O)NC2=CCN=CC2C(F)F)=NC(O)C1C#N,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a generative machine learning model trained on very broad collection of known anti-viral compounds (HIV-1 Protease inhibitors, Ebola and Herpes antivirals,. ) and a hand curated selection of related molecules. The set of molecules generated by this model are then scored on chemical similarity to the relevant conformers of Umifenovir (in Covid-19 trials as a single agent), Vonoprazan (highest scoring compound in the recent FOLDING@HOME docking run), and Galidesivir (known for broad-spectrum antiviral activity). The resulting high-scoring molecules were filtered (softly) on a series of AMDE and toxicity conditions, including Veber, Egan and Muegge violations. Most molecules presented here are P-glycoprotein substrates and have a high GI absorption, and all have a favorable bioavailability score. The final selection of molecules was decided on by hand based on a range of factors including synthetic accessibility (ASKCOS), toxicity (SwissADME) and some diversity measures Special thanks to Jeriek Van den Abeele at UiO's Department of Physics for computational support and to ASKCOS and SwissADME for their publicly accessible servers",,,x1382,,,,,,,FALSE,FALSE,5.427584647,1,,,02/04/2020,,,-1,2,FALSE,160,8,1175,172,172,DOCKING,18.83025048,12.18582408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-b780fc43-1,EMI-TUK-b780fc43,CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Combine non-covalent X0434 with prominent common demeaner of covalent fragments, the acetyle function. The hexahydropyrimidine may facilitate the correct orientation. However the flexibility of a chain may facilitate entry into the cavity. This comes at the cost of having to protect the second amine (for example with a methyle group). The chain length may be varied, estimation by eye suggests two methylene groups are required to bridge to the acetyle function Synthesis of a more symmetric molecule might be easier, therefore the phenyl group of the X0434 backbone was substituted by a pyridine. Goal is to combine the non covalent interaction of X0434 with the common demeaner of the covalent fragments, the acetyle function. The hexahydropyrimidine is employed to facilitate the correct orientation. However a chain might facilitate entry into the cavity and have beneficial flexibility. This probably comes at the cost of having to protect the second amine, though (e. g. with a methyl group). The chain length is estimated by eye to two bridging methylene groups to the acetyle function The phenyl group of the X0434 backbone was substituted with a pyridine as the synthesis of a more symmetric molecule might be easier",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.086635851,0.4126964,3,,02/04/2020,,,-1,2,FALSE,10,3,2455,1013,,MANUAL_POSSIBLY,378.034,68.24313295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-3099a863-1,SIM-SYN-3099a863,Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1,,Simon Williams,FALSE,TRUE,TRUE,FALSE,FALSE,By eye and also building the compound and minimising in Flare to check the fit. Attempts to grow the covalent fragments e. g. x0731 containing the aryl sulfonamide piperazine and pick up H bonds with the His164 or Glu166. Frag x0397 suggests this is possible as it contains both the H bond to the backbone NH of Gly143 and to His164. Other aryl groups clearly possible on the sulfonamide,,,"x0397,x0731",,,,,,,TRUE,TRUE,2.33740932,0,0,,02/04/2020,29/04/2020,26/05/2020,2,2,FALSE,13,3,389,69,69,MANUAL_POSSIBLY,7.689021879,11.55189125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-3099a863-2,SIM-SYN-3099a863,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cc(C)on3)CC2)cc1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and also building the compound and minimising in Flare to check the fit. Attempts to grow the covalent fragments e. g. x0731 containing the aryl sulfonamide piperazine and pick up H bonds with the His164 or Glu166. Frag x0397 suggests this is possible as it contains both the H bond to the backbone NH of Gly143 and to His164. Other aryl groups clearly possible on the sulfonamide,,,"x0397,x0731",,,,,,,FALSE,FALSE,2.3020755,0.09176587,1,,02/04/2020,,,-1,2,FALSE,13,3,389,69,69,MANUAL_POSSIBLY,7.689021879,11.55189125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-3099a863-3,SIM-SYN-3099a863,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cccnc3)CC2)cc1,,Simon Williams,FALSE,TRUE,FALSE,FALSE,FALSE,By eye and also building the compound and minimising in Flare to check the fit. Attempts to grow the covalent fragments e. g. x0731 containing the aryl sulfonamide piperazine and pick up H bonds with the His164 or Glu166. Frag x0397 suggests this is possible as it contains both the H bond to the backbone NH of Gly143 and to His164. Other aryl groups clearly possible on the sulfonamide,,,"x0397,x0731",,,,,,,TRUE,TRUE,2.117680415,0.08004406,0,,02/04/2020,29/04/2020,,-1,2,FALSE,13,3,389,69,69,MANUAL_POSSIBLY,7.689021879,11.55189125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMI-TUK-b780fc43-2,EMI-TUK-b780fc43,CC(=O)CCN(C(=O)N(C)c1cccnc1)c1cccnc1,,Emiel Dobbelaar,FALSE,FALSE,FALSE,FALSE,FALSE,"Goal is to combine the non covalent interaction of X0434 with the common demeaner of the covalent fragments, the acetyle function. The hexahydropyrimidine is employed to facilitate the correct orientation. However a chain might facilitate entry into the cavity and have beneficial flexibility. This probably comes at the cost of having to protect the second amine, though (e. g. with a methyl group). The chain length is estimated by eye to two bridging methylene groups to the acetyle function The phenyl group of the X0434 backbone was substituted with a pyridine as the synthesis of a more symmetric molecule might be easier",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.588071992,0.17133005,1,,02/04/2020,,,-1,2,FALSE,10,3,626,102,102,MANUAL_POSSIBLY,11.69352941,10.36224902,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-a98e6a07-1,SIM-SYN-a98e6a07,O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion of fragment x0434 combining elements of x0397, x0161, x0731 and x0426. By eye with help from Flare software to check the fit. More complex combinations are clearly possible. As are combinations with the side chain of x0678 rather than x0434",,,"x0161,x0397,x0426,x0434,x0731",,,,,,3-aminopyridine-like,FALSE,FALSE,2.275591453,0.0811839,0,,02/04/2020,,,-1,2,FALSE,13,6,254,41,41,MANUAL_POSSIBLY,3.571428571,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-a98e6a07-2,SIM-SYN-a98e6a07,O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion of fragment x0434 combining elements of x0397, x0161, x0731 and x0426. By eye with help from Flare software to check the fit. More complex combinations are clearly possible. As are combinations with the side chain of x0678 rather than x0434",,,"x0161,x0397,x0426,x0434,x0731",,,,,,3-aminopyridine-like,FALSE,FALSE,2.078178934,0.08115732,0,,02/04/2020,,,-1,2,FALSE,13,6,254,41,41,MANUAL_POSSIBLY,3.571428571,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-a98e6a07-3,SIM-SYN-a98e6a07,NS(=O)(=O)Cc1cccc(NC(=O)N(CC(=O)NC2CC2)c2cccnc2)c1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion of fragment x0434 combining elements of x0397, x0161, x0731 and x0426. By eye with help from Flare software to check the fit. More complex combinations are clearly possible. As are combinations with the side chain of x0678 rather than x0434",,,"x0161,x0397,x0426,x0434,x0731",,,,,,3-aminopyridine-like,FALSE,FALSE,2.454008136,0.18456738,1,,02/04/2020,,,-1,2,FALSE,13,6,254,41,41,MANUAL_POSSIBLY,3.571428571,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-a98e6a07-4,SIM-SYN-a98e6a07,CC(=O)NCCc1ccncc1N(CC(=O)NC1CC1)C(=O)Nc1ccccc1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion of fragment x0434 combining elements of x0397, x0161, x0731 and x0426. By eye with help from Flare software to check the fit. More complex combinations are clearly possible. As are combinations with the side chain of x0678 rather than x0434",,,"x0161,x0397,x0426,x0434,x0731",,,,,,3-aminopyridine-like,FALSE,FALSE,2.440351413,0.17386629,1,,02/04/2020,,,-1,2,FALSE,13,6,254,41,41,MANUAL_POSSIBLY,3.571428571,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-a98e6a07-5,SIM-SYN-a98e6a07,O=C(NC1CC1)C1CCN(c2ccccc2)C(=O)N1c1cccnc1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion of fragment x0434 combining elements of x0397, x0161, x0731 and x0426. By eye with help from Flare software to check the fit. More complex combinations are clearly possible. As are combinations with the side chain of x0678 rather than x0434",,,"x0161,x0397,x0426,x0434,x0731",,,,,,3-aminopyridine-like,FALSE,FALSE,2.780210076,0.3393196,3,,02/04/2020,,,-1,2,FALSE,13,6,254,41,41,MANUAL_POSSIBLY,3.571428571,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-a98e6a07-6,SIM-SYN-a98e6a07,O=C(NC1CC1)C1CCCN(c2ccccc2)C(=O)N1c1cccnc1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion of fragment x0434 combining elements of x0397, x0161, x0731 and x0426. By eye with help from Flare software to check the fit. More complex combinations are clearly possible. As are combinations with the side chain of x0678 rather than x0434",,,"x0161,x0397,x0426,x0434,x0731",,,,,,3-aminopyridine-like,FALSE,FALSE,2.731373176,0.37910604,3,,02/04/2020,,,-1,2,FALSE,13,6,254,41,41,MANUAL_POSSIBLY,3.571428571,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIY-UNK-62612a68-1,NIY-UNK-62612a68,C#Cc1ccc(Nc2csc(CS(=O)(=O)Cc3cccc4c3CN(C(=O)CCl)CC4)c2)nc1,,Niyaz Zaman,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Conducted preliminary evaluation with KDeep - OC1CCN(CC2C=C(NS(CC3C4CN(C(CCl)=O)CCC=4C=CC=3)(=O)=O)SC=2)CC1 appears to be the most promising candidate",,,"x0195,x0305,x0387,x0689,x0736,x1374",,,,,,,FALSE,FALSE,3.270959867,0.31463063,3,,02/04/2020,,,-1,2,FALSE,6,6,243,42,42,MANUAL_POSSIBLY,11.05333333,16.33183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIY-UNK-62612a68-2,NIY-UNK-62612a68,C#Cc1ccc(Nc2csc(CS(=N)(=O)Cc3cccc4c3CN(C(=O)CCl)CC4)c2)nc1,,Niyaz Zaman,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Conducted preliminary evaluation with KDeep - OC1CCN(CC2C=C(NS(CC3C4CN(C(CCl)=O)CCC=4C=CC=3)(=O)=O)SC=2)CC1 appears to be the most promising candidate",,,"x0195,x0305,x0387,x0689,x0736,x1374",,,,,,,FALSE,FALSE,3.931585197,0.7126729,,,02/04/2020,,,-1,2,FALSE,6,6,243,42,42,MANUAL_POSSIBLY,11.05333333,16.33183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIY-UNK-62612a68-3,NIY-UNK-62612a68,C#Cc1ccc(Nc2csc(NS(=O)(=O)Cc3cccc4c3CN(C(C)=O)CC4)c2)nc1,,Niyaz Zaman,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Conducted preliminary evaluation with KDeep - OC1CCN(CC2C=C(NS(CC3C4CN(C(CCl)=O)CCC=4C=CC=3)(=O)=O)SC=2)CC1 appears to be the most promising candidate",,,"x0195,x0305,x0387,x0689,x0736,x1374",,,,,,,FALSE,FALSE,3.216618378,0.4380109,4,,02/04/2020,,,-1,2,FALSE,6,6,243,42,42,MANUAL_POSSIBLY,11.05333333,16.33183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIY-UNK-62612a68-4,NIY-UNK-62612a68,C#Cc1cncc(Nc2csc(NS(=O)(=O)CCN3CCN(C(=O)CCl)CC3)c2)c1,,Niyaz Zaman,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Conducted preliminary evaluation with KDeep - OC1CCN(CC2C=C(NS(CC3C4CN(C(CCl)=O)CCC=4C=CC=3)(=O)=O)SC=2)CC1 appears to be the most promising candidate",,,"x0195,x0305,x0387,x0689,x0736,x1374",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.180817924,0.19427998,3,,02/04/2020,,,-1,2,FALSE,6,6,243,42,42,MANUAL_POSSIBLY,11.05333333,16.33183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIY-UNK-62612a68-5,NIY-UNK-62612a68,C#Cc1cncc(Nc2csc(NS(=O)(=O)c3ccc4c(c3)CCN(C(=O)CCl)C4)c2)c1,,Niyaz Zaman,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Conducted preliminary evaluation with KDeep - OC1CCN(CC2C=C(NS(CC3C4CN(C(CCl)=O)CCC=4C=CC=3)(=O)=O)SC=2)CC1 appears to be the most promising candidate",,,"x0195,x0305,x0387,x0689,x0736,x1374",,,,,,,FALSE,FALSE,3.134775436,0.21275006,2,,02/04/2020,,,-1,2,FALSE,6,6,243,42,42,MANUAL_POSSIBLY,11.05333333,16.33183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIY-UNK-62612a68-6,NIY-UNK-62612a68,O=C(CCl)N1CCc2cccc(CS(=O)(=O)Nc3cc(CN4CCC(O)CC4)cs3)c2C1,,Niyaz Zaman,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye, attempting to combine both covalent and non-covalent fragments. Conducted preliminary evaluation with KDeep - OC1CCN(CC2C=C(NS(CC3C4CN(C(CCl)=O)CCC=4C=CC=3)(=O)=O)SC=2)CC1 appears to be the most promising candidate",,,"x0195,x0305,x0387,x0689,x0736,x1374",,,,,,,FALSE,FALSE,3.038030381,0.42026713,3,,02/04/2020,,,-1,2,FALSE,6,6,243,42,42,MANUAL_POSSIBLY,11.05333333,16.33183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-f15aaa3a-1,SIM-SYN-f15aaa3a,O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1,CC(=O)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1x,Simon Williams,FALSE,TRUE,TRUE,TRUE,TRUE,Noting that the benzylic group on fragments such as x0692 and x1334 can orient in different directions but the rest of the fragments overlay very well. Combination of these two fragment should fill both hydrophobic pockets. A simpler combination would be to have symmetrical aryl groups,1.98,5.70333481,"x0692,x1334",x3348,x3348,,Chloroacetamide,,piperazine-chloroacetamide,TRUE,TRUE,1.897589142,0,0,02/04/2020,02/04/2020,17/04/2020,07/05/2020,2,2,FALSE,13,2,288,46,46,MANUAL_POSSIBLY,8.942056738,9.452928369,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-f15aaa3a-2,SIM-SYN-f15aaa3a,Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,Noting that the benzylic group on fragments such as x0692 and x1334 can orient in different directions but the rest of the fragments overlay very well. Combination of these two fragment should fill both hydrophobic pockets. A simpler combination would be to have symmetrical aryl groups,,,"x0692,x1334",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.787261667,0.15480775,1,,02/04/2020,,,-1,2,FALSE,13,2,288,46,46,MANUAL_POSSIBLY,8.942056738,9.452928369,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-7db9eb24-1,SIM-SYN-7db9eb24,O=C(NC1CCN(C(=O)CCl)CC1NCc1ccccc1)c1ccccc1,,Simon Williams,FALSE,TRUE,FALSE,FALSE,FALSE,Growing fragment x1351 to try and pick up either interactions with the hydrophobic pocket filled by fragment x0692 or the H bond to His164 that is captured by x0397,,,"x0397,x0692,x1351",,,,,,,FALSE,FALSE,2.83804119,0.3323733,2,,02/04/2020,17/04/2020,,-1,2,FALSE,13,2,166,29,29,MANUAL_POSSIBLY,12.17709677,11.28635806,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-SYN-7db9eb24-2,SIM-SYN-7db9eb24,Cc1cc(CN(C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)no1,,Simon Williams,FALSE,FALSE,FALSE,FALSE,FALSE,Growing fragment x1351 to try and pick up either interactions with the hydrophobic pocket filled by fragment x0692 or the H bond to His164 that is captured by x0397,,,"x0397,x0692,x1351",,,,,,,FALSE,FALSE,2.232730945,0.09046568,1,,02/04/2020,,,-1,2,FALSE,13,2,166,29,29,MANUAL_POSSIBLY,12.17709677,11.28635806,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-1,JAR-IMP-ed466bb3,CN1CCCc2ccc(S(=O)(=O)C(=O)N3Cc4ccccc4C(c4ccccc4)C3)cc21,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,3.124362974,0.7044444,,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-2,JAR-IMP-ed466bb3,O=C(CCl)N1CC2C(=CC=C2C2CN(C(=O)CCl)Cc3ccccc32)C(c2ccccc2)C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,4.030215608,1,,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-3,JAR-IMP-ed466bb3,O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,TRUE,TRUE,2.440353804,0.15671307,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-4,JAR-IMP-ed466bb3,O=C(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.871002525,0.15823834,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-5,JAR-IMP-ed466bb3,Cc1ccc(NC(=O)CN2Cc3ccccc3C(c3ccccc3)C2)cc1N1CCCC1=O,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.755289309,0.15520164,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-6,JAR-IMP-ed466bb3,NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.921256019,0.15871747,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-7,JAR-IMP-ed466bb3,CC1CN(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CCO1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,3.052651583,0.20401648,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-8,JAR-IMP-ed466bb3,O=C(CN1Cc2ccccc2C(c2ccccc2)C1)N1Cc2ccccc2C(c2ccccc2)C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,3.105268049,0.19650719,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-9,JAR-IMP-ed466bb3,O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.625115136,0.15844199,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-10,JAR-IMP-ed466bb3,Cc1nc(-c2ccccc2)c(NC(=O)C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)s1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.395874106,0.13850129,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-12,JAR-IMP-ed466bb3,O=C(Nc1ccccc1O)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.873154003,0.20450057,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-13,JAR-IMP-ed466bb3,NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1,,Jarvist Moore Frost,FALSE,TRUE,TRUE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,TRUE,TRUE,2.520252346,0,0,,02/04/2020,29/04/2020,20/05/2020,2,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-14,JAR-IMP-ed466bb3,Cc1cc(N2Cc3ccccc3C(c3ccccc3)C2)ccc1CS(N)(=O)=O,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.827252731,0.18515019,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-15,JAR-IMP-ed466bb3,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.877587256,0.16013864,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-16,JAR-IMP-ed466bb3,c1ccc(C2CN(c3ccc(Oc4ncccn4)cc3)Cc3ccccc32)cc1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.724509637,0.15698527,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-17,JAR-IMP-ed466bb3,O=C(Nc1ccccc1O)C1CCN(N2Cc3ccccc3C(c3ccccc3)C2)CC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.951786581,0.41165704,4,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-18,JAR-IMP-ed466bb3,CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,3.183598087,0.1580242,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-19,JAR-IMP-ed466bb3,CC(=O)NCCc1c[nH]c2ccc(CC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc12,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.432962257,0.1374772,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-ed466bb3-20,JAR-IMP-ed466bb3,O=C(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)N1CCC(C(=O)N2CCCCC2)CC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"I adapted Jan Jensen's graph-based genetic-algorithm (GB-GA) code to take the 92 fragments from Diamond as the population input, and then carry out ~100'000 cross-over and mutations against this population. The generated children SMILES each have two parents. These SMILES were then used to generated a 3d conformer (with `smi23d`) which was refined with the MM94FF in `obminimize`. The resulting candidate molecule was then docked with Autodock Vina, against 6YB7 selecting near the catalytic site. From these 100'000 data points, the 20 highest scoring docked compounds were selected for submission. No additional human or algorithmic filtering has been done. (Note the double sulphone warhead in one of the molecules!) I chose this method due to bitter experience in molecular design with both computational and machine learning approaches. Due to the exponentially large chemical configuration space, any attempt to optimise a metric with errors (such as docking) will lead to the selection of the much more numerous false-positives than a genuine hit. By constraining the design algorithm to mixing two known-valid molecules (the fragments from Diamond), you strongly bias the exploration of chemical space to plausible regions, while giving sufficient freedom for the algorithm to select arbitrary combinations that would not be considered by a human. As the structures are two fused fragments, they are approaching the size of a drug-like molecule. All of these structures docked (Vina) at -9. 0 -- -9. 7 kcal/mol. For all 200 top scoring structures and docked `pdbqt` files, see: https://github. com/QuantumCorona/AutodockVina_3CL-pro/tree/master/0009_hpc_fragment_outputs. I'm sorry, but I did not retain information about which two fragments are the compounds parents. Probably this can be done by eye if there's sufficient interest in a given molecule. For future rounds, I'll add some code to the GA step that tracks this information. This worked benefited enormously from Jan Jensen's open-source GB-GA python code, and compute resources from Imperial College London's Research Computing Service. I trained as a physicist, so lack the skills to 'eyeball' these predictions",,,x0072,,,,,,,FALSE,FALSE,2.20162224,0.13591348,1,,02/04/2020,,,-1,2,FALSE,50,19,2216,342,342,DOCKING,12.06256881,10.76664924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-026187e6-1,VIT-UNK-026187e6,CC(C)(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,2.300842788,0.09388935,1,,02/04/2020,,,-1,2,FALSE,1878,7,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-026187e6-2,VIT-UNK-026187e6,O=C1NC(=O)C(CCCCC(O)c2ccc(/C=C/c3cc(O)cc(O)c3)cc2)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,3.352818741,0.31581688,2,,02/04/2020,,,-1,2,FALSE,1878,7,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-026187e6-3,VIT-UNK-026187e6,NC(=O)/C=C/CCC(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,3.09616112,0.27028942,2,,02/04/2020,17/04/2020,,-1,2,FALSE,1878,7,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-026187e6-4,VIT-UNK-026187e6,Oc1cc(O)cc(/C=C/c2ccc(C(O)CCl)cc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,2.839911449,0.17175241,1,,02/04/2020,,,-1,2,FALSE,1878,7,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-026187e6-5,VIT-UNK-026187e6,CC(C)(O)C1COC(/C=C/c2cc(O)cc(O)c2)C(F)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,4.246975268,1,,,02/04/2020,,,-1,2,FALSE,1878,7,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-026187e6-6,VIT-UNK-026187e6,CC(C)(O)c1cnc(Nc2cc(O)cc(O)c2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,2.686964328,0.083426714,1,,02/04/2020,,,-1,2,FALSE,1878,7,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-UNK-026187e6-7,VIT-UNK-026187e6,CC(C)(O)c1cnc(/C=C/c2cc(O)cc(O)c2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,x0692,,,,,,,FALSE,FALSE,2.841585446,0.13250631,1,,02/04/2020,,,-1,2,FALSE,1878,7,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-87c379ac-1,CHA-KIN-87c379ac,Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNC(CS)C(=O)O,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating a parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft. I previously designed some non-covalent molecules based on the above with either a benzyl or butyramide group replacing the bromopropyne group of fragment 967. These ligands mostly project away from the covalent cysteine attachment point so could possibly be converted to covalents by attaching a suitable warhead I have subsequently downloaded SeeSAR and checked through my ligands finding one predicted to retain nanomolar affinity when trimmed back to a free N pointing toward the active cysteine. The above structures have a couple of possible warheads attached to this I have uploaded the 'trimmed' parental compound which has nanomolar SeeSAR predicted potency. I'm not a chemist / have limited experience of covalent screening so if anyone can download this model and see better warheads that would enhance affinity then that would be great",,,x0967,,,,,,,FALSE,FALSE,3.567566371,0.39304286,3,,02/04/2020,,,-1,2,FALSE,33,2,1480,232,232,DOCKING,16.41079787,12.0142234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-87c379ac-2,CHA-KIN-87c379ac,Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCN1CCCN(C(=O)CCl)C1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 967 is potentially very useful as it has very good 3D-shape complementarity, and the phenol has induced a sidechain flip in N142 creating a parallel surface and nicely burying the phenol aromatic group. Phenol oxygen pincered between His163 and main-chain oxygen of Phe140 with 2 H-bonds. Fragment 967 is also well positioned for extension into the cleft between Pro168 and E189, which region is largely unexploited in the initial fragment set. Terminal carbon in this direction ~3. 3A from main-chain oxygen of E166, potential enhancement by shift from amide to ureido with further extension into the P168/E189 cleft. I previously designed some non-covalent molecules based on the above with either a benzyl or butyramide group replacing the bromopropyne group of fragment 967. These ligands mostly project away from the covalent cysteine attachment point so could possibly be converted to covalents by attaching a suitable warhead I have subsequently downloaded SeeSAR and checked through my ligands finding one predicted to retain nanomolar affinity when trimmed back to a free N pointing toward the active cysteine. The above structures have a couple of possible warheads attached to this I have uploaded the 'trimmed' parental compound which has nanomolar SeeSAR predicted potency. I'm not a chemist / have limited experience of covalent screening so if anyone can download this model and see better warheads that would enhance affinity then that would be great",,,x0967,,,,,,,FALSE,FALSE,3.459664616,0.39023715,5,,02/04/2020,,,-1,2,FALSE,33,2,1480,232,232,DOCKING,16.41079787,12.0142234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-400afb01-1,SER-UNI-400afb01,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,,Serena Piticchio,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of DrugBank for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. The molecules provided corresponds to 3 approved drugs (DB08816 Ticagrelor, DB00619 Imatinib, DB01127 Econazole) and one experimental compound showing particular perfect fit in the cavity (DB07660). Since this last one seems very interesting and boron-containing molecules have known activity in proteases, a second virtual screening was done with boron-containing molecules from EnamineBB database, giving the molecule EN300-7375076 I suggest to prioritize DB07660 if the synthesis is possible",,,"x0107,x0434,x0678,x0946,x0967",,,,,,,TRUE,TRUE,4.513961635,0,0,,02/04/2020,,,-1,2,FALSE,5,6,663,90,90,DOCKING,15.87697802,12.74665824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-400afb01-2,SER-UNI-400afb01,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,,Serena Piticchio,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of DrugBank for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. The molecules provided corresponds to 3 approved drugs (DB08816 Ticagrelor, DB00619 Imatinib, DB01127 Econazole) and one experimental compound showing particular perfect fit in the cavity (DB07660). Since this last one seems very interesting and boron-containing molecules have known activity in proteases, a second virtual screening was done with boron-containing molecules from EnamineBB database, giving the molecule EN300-7375076 I suggest to prioritize DB07660 if the synthesis is possible. worth a punt at seeing if it cocrystallises? Might unearth novel binding?",,,",x0107,x0434,x0946,x0967,x0678",,,,,,,TRUE,TRUE,2.331659765,0,0,,02/04/2020,,,-1,2,FALSE,5,6,1487,621,,MANUAL_POSSIBLY,226.4744224,48.5721363,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-400afb01-3,SER-UNI-400afb01,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,,Serena Piticchio,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of DrugBank for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. The molecules provided corresponds to 3 approved drugs (DB08816 Ticagrelor, DB00619 Imatinib, DB01127 Econazole) and one experimental compound showing particular perfect fit in the cavity (DB07660). Since this last one seems very interesting and boron-containing molecules have known activity in proteases, a second virtual screening was done with boron-containing molecules from EnamineBB database, giving the molecule EN300-7375076 I suggest to prioritize DB07660 if the synthesis is possible",,,"x0107,x0434,x0678,x0946,x0967",,,,,,,TRUE,TRUE,2.715794738,0,0,,02/04/2020,,,-1,2,FALSE,5,6,663,90,90,DOCKING,15.87697802,12.74665824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-400afb01-4,SER-UNI-400afb01,CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)B(O)O,,Serena Piticchio,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of DrugBank for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. The molecules provided corresponds to 3 approved drugs (DB08816 Ticagrelor, DB00619 Imatinib, DB01127 Econazole) and one experimental compound showing particular perfect fit in the cavity (DB07660). Since this last one seems very interesting and boron-containing molecules have known activity in proteases, a second virtual screening was done with boron-containing molecules from EnamineBB database, giving the molecule EN300-7375076 I suggest to prioritize DB07660 if the synthesis is possible",,,"x0107,x0434,x0678,x0946,x0967",,,,,,Ugi,FALSE,FALSE,3.463720212,0.7375681,,,02/04/2020,,,-1,2,FALSE,5,6,663,90,90,DOCKING,15.87697802,12.74665824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-400afb01-5,SER-UNI-400afb01,OB(O)c1cc(OCc2ccccc2)ccc1F,,Serena Piticchio,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of DrugBank for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. The molecules provided corresponds to 3 approved drugs (DB08816 Ticagrelor, DB00619 Imatinib, DB01127 Econazole) and one experimental compound showing particular perfect fit in the cavity (DB07660). Since this last one seems very interesting and boron-containing molecules have known activity in proteases, a second virtual screening was done with boron-containing molecules from EnamineBB database, giving the molecule EN300-7375076 I suggest to prioritize DB07660 if the synthesis is possible",,,"x0107,x0434,x0678,x0946,x0967",,,,,,,TRUE,TRUE,2.070371987,0,0,,02/04/2020,,,-1,2,FALSE,5,6,663,90,90,DOCKING,15.87697802,12.74665824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-2f6a9876-1,RAI-NOV-2f6a9876,CN(C)C(=O)C[C@@H]1CN(C(=O)c2cnn3c2CCC3)c2ccc(Cl)cc21,,Rainer Wilcken,FALSE,TRUE,FALSE,FALSE,FALSE,"This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014. Joint submission Rainer Wilcken & John Manchester",,,x0434,,,,,,,TRUE,TRUE,3.322350263,0,0,,02/04/2020,29/04/2020,,-1,2,FALSE,19,7,652,72,72,DOCKING,10.60427027,12.26558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-2f6a9876-2,RAI-NOV-2f6a9876,N[C@H]1CCn2ncc(C(=O)N3C[C@@H](c4ccccc4)[C@@H]4CCC[C@H]43)c2C1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014. Joint submission Rainer Wilcken & John Manchester",,,x0434,,,,,,,FALSE,FALSE,3.985819738,0.27488822,1,,02/04/2020,,,-1,2,FALSE,19,7,652,72,72,DOCKING,10.60427027,12.26558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-2f6a9876-3,RAI-NOV-2f6a9876,NCc1cncc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCC[C@@H]32)c1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014. Joint submission Rainer Wilcken & John Manchester",,,x0434,,,,,,,TRUE,TRUE,3.330925539,0.22816135,1,,02/04/2020,,,-1,2,FALSE,19,7,652,72,72,DOCKING,10.60427027,12.26558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-2f6a9876-4,RAI-NOV-2f6a9876,Cn1cc(C(=O)N2C[C@@H](c3ccccc3)[C@@H]3CCCC[C@H]32)cn1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014. Joint submission Rainer Wilcken & John Manchester",,,x0434,,,,,,,TRUE,TRUE,3.28312456,0.22316015,1,,02/04/2020,,,-1,2,FALSE,19,7,652,72,72,DOCKING,10.60427027,12.26558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-2f6a9876-5,RAI-NOV-2f6a9876,NCCn1cc(C(=O)N2CC3(CCC3)c3cc(Br)ccc32)cn1,,Rainer Wilcken,FALSE,TRUE,TRUE,FALSE,FALSE,"This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014. Joint submission Rainer Wilcken & John Manchester",,,x0434,,,,,,,TRUE,TRUE,3.14123953,0,0,,02/04/2020,29/04/2020,26/05/2020,2,2,FALSE,19,7,652,72,72,DOCKING,10.60427027,12.26558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-2f6a9876-6,RAI-NOV-2f6a9876,O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014. Joint submission Rainer Wilcken & John Manchester",,,x0434,,,,,,,FALSE,FALSE,3.377448211,0.20156348,1,,02/04/2020,,,-1,2,FALSE,19,7,652,72,72,DOCKING,10.60427027,12.26558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-2f6a9876-7,RAI-NOV-2f6a9876,OC[C@@]1(F)CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCC4)C1,,Rainer Wilcken,FALSE,TRUE,FALSE,FALSE,FALSE,"This is a follow-up submission to RAI-NOV-c18, using the MPro-X0434 fragment structure again and keeping synthetic accessibility in mind. Compounds were selected by a shape-based similarity searching algorithm followed by docking and scoring, and finally visual inspection. All proposed compounds are from the REAL space and therefore accessible using Enamine's chemistry. The REAL space building block identifiers are: s11__5582044__14916256 s240690__10872146__13777356 s240690__10872146__13902254 s22__9017578__134190 s240690__12297612__15499792 s22__2019588__14580422 s27__9878126__61014. Joint submission Rainer Wilcken & John Manchester",,,x0434,,,,,,,TRUE,TRUE,3.343386609,0.123684384,0,,02/04/2020,29/04/2020,,-1,2,FALSE,19,7,652,72,72,DOCKING,10.60427027,12.26558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAM-UNK-fcc74568-1,JAM-UNK-fcc74568,CCO,,Jame Cole,FALSE,FALSE,FALSE,FALSE,FALSE,"Common sense. I'm sure it works, on a dish at least",,,x0072,,,,,,,TRUE,TRUE,1.980257039,0,0,,02/04/2020,,,-1,2,FALSE,1,1,51,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-1,WAR-XCH-b0339bbe,Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.859654253,0.18885094,1,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-2,WAR-XCH-b0339bbe,Cc1ncc(C2(Cc3nc4c(C)ccnc4[nH]3)CCCCC2)s1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.211041495,0.25458112,3,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-3,WAR-XCH-b0339bbe,Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12,,Warren Thompson,TRUE,TRUE,TRUE,TRUE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.686601313,0.17725454,1,,02/04/2020,17/04/2020,24/06/2020,3,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-4,WAR-XCH-b0339bbe,NS(=O)(=O)c1cccc(C2(c3ccc4ccccc4c3)CCCCC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.279865797,0.21592155,2,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-5,WAR-XCH-b0339bbe,NS(=O)(=O)c1cccc(C2(Cc3ccc4ccccc4c3)CCCCC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.303195193,0.242213,3,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-6,WAR-XCH-b0339bbe,O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,3-aminopyridine-like,FALSE,FALSE,3.149554929,0.49028385,,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-7,WAR-XCH-b0339bbe,O=C(CCl)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.009835641,0.40955555,,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-8,WAR-XCH-b0339bbe,N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.881409004,0.6830299,,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-9,WAR-XCH-b0339bbe,O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,3-aminopyridine-like,FALSE,FALSE,2.842777623,0.46182436,,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-10,WAR-XCH-b0339bbe,O=C(O)c1nc(Cl)[nH]c1CCC1(C#CC2CCCC2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.44549568,0.5085923,,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-11,WAR-XCH-b0339bbe,Cc1cc2ncn(C3(C#CC4CCCCC4)CCCCC3)c2cc1C,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.116314461,0.49276143,,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-1,WAR-XCH-79d12f6e,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates. 1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1458,x1493,x1478",,,,,,,FALSE,FALSE,1.771289774,0.08921447,1,,02/04/2020,,,-1,2,FALSE,236,21,1501,591,,MANUAL_POSSIBLY,219.6339456,47.8125415,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-13,WAR-XCH-b0339bbe,N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.753920995,0.16023242,2,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-14,WAR-XCH-b0339bbe,N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.71714093,0.16019674,2,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-15,WAR-XCH-b0339bbe,OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.255491361,0.16026214,2,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-16,WAR-XCH-b0339bbe,N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.958065957,0.32129395,4,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-17,WAR-XCH-b0339bbe,O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.65975698,0.16388315,2,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-18,WAR-XCH-b0339bbe,O=C(CCl)N1CCC(N2CCN(C(=O)CCl)CC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.350423213,0.077833526,0,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-19,WAR-XCH-b0339bbe,O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1,,Warren Thompson,TRUE,TRUE,TRUE,TRUE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",18.2,4.739928612,"x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.359298923,0,0,02/04/2020,02/04/2020,17/04/2020,16/06/2020,3,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-10,WAR-XCH-79d12f6e,O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates. 1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1458,x1493,x1478",,,,,,,FALSE,FALSE,1.611903982,1,0,,02/04/2020,,,-1,2,FALSE,236,21,1501,591,,MANUAL_POSSIBLY,219.6339456,47.8125415,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-b0339bbe-21,WAR-XCH-b0339bbe,O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Used top 40 compounds from Moonshot Folding docking scores and covalent frags 2. Use BRICS algo to break up into synthetic frags 3. Enumerate using BRICS algo 4. Filter using rule of 5 6. Filter using regression model trained on Moonshot Folding docking scores to get top hits 7. Finally filter against submitted compounds to remove duplicates.",,,"x1458,x1478,x1493",,,,,,3-aminopyridine-like,FALSE,FALSE,2.731424922,0.1624483,2,,02/04/2020,,,-1,2,FALSE,236,19,355,58,58,DOCKING,6.723888889,11.80413089,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-2,WAR-XCH-79d12f6e,Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,2.012566167,0.08343023,1,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-3,WAR-XCH-79d12f6e,O=C(Nc1ccccc1)NS(=O)(=O)c1c(F)cccc1F,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,1.898588448,0.080510944,0,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-4,WAR-XCH-79d12f6e,Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1,,Warren Thompson,TRUE,TRUE,TRUE,TRUE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",33.5,4.474955193,"x1478,x1493",,,,,,,FALSE,FALSE,2.031726379,0,0,02/04/2020,02/04/2020,17/04/2020,20/05/2020,2,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-5,WAR-XCH-79d12f6e,O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,2.685660554,0.08968559,1,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-6,WAR-XCH-79d12f6e,Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1,Cc1ccc(C)c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C,Warren Thompson,TRUE,TRUE,TRUE,TRUE,TRUE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds. Second batch of submissions of fragments in order to generate Moonshot CID. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available. Docking.",14.2,4.847711656,",x1478,x1493",x1336,x1336,,Chloroacetamide,5RFI,piperazine-chloroacetamide,TRUE,TRUE,2.044435523,0,0,02/04/2020,02/04/2020,17/04/2020,16/04/2021,6,2,FALSE,236,21,1899,758,,MANUAL_POSSIBLY,281.9574468,55.78081968,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-7,WAR-XCH-79d12f6e,O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1,,Warren Thompson,TRUE,TRUE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.374581049,0.08518285,1,,02/04/2020,17/04/2020,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-8,WAR-XCH-79d12f6e,O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.599808213,0.09967381,1,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-9,WAR-XCH-79d12f6e,Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1,,Warren Thompson,TRUE,TRUE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.945338742,0.0937012,1,,02/04/2020,17/04/2020,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-11,WAR-XCH-79d12f6e,Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C#N)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,1.997149191,0.0831961,1,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-12,WAR-XCH-79d12f6e,Cc1cc2ncn(C3(c4cccnc4)CCCCC3)c2cc1C,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,2.71221417,0.19118129,2,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-13,WAR-XCH-79d12f6e,OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,2.559565154,0.16944347,2,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-14,WAR-XCH-79d12f6e,Cc1ccnc2[nH]c(C3(C#CC4CCCCC4)CCCCC3)nc12,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,3.264496943,0.4168519,3,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-15,WAR-XCH-79d12f6e,OCc1ccncc1-c1cc(C2(C#Cc3ccccn3)CCCCC2)ccn1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,3.020300964,0.22848725,2,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-79d12f6e-16,WAR-XCH-79d12f6e,Cn1ccc2cccc(C3(C#Cc4ccccn4)CCCCC3)c21,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Top 40 docking score compounds (John Chodera's docking - thanks!) and covalent fragments. 2. BRICS algo to break into synthetic frags - exclude leaf nodes 3. Enumerate using BRICS algo 4. Filter using rule of 5 5. Filter using regression model trained on John's docking scores to ones that have lowest estimated binding energy 6. Filter by comparing to list of submitted compounds.",,,"x1478,x1493",,,,,,,FALSE,FALSE,2.933612869,0.17875022,2,,02/04/2020,,,-1,2,FALSE,236,21,392,66,66,DOCKING,6.304237405,12.49773948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-1,WAR-XCH-bdd24732,CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,3-aminopyridine-like,FALSE,FALSE,3.147789847,0.28248826,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-2,WAR-XCH-bdd24732,COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,3-aminopyridine-like,FALSE,FALSE,2.674301999,0.20264612,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-3,WAR-XCH-bdd24732,COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.169872145,0.16311264,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-4,WAR-XCH-bdd24732,COc1ccc(CCc2ccnc(-n3cnc4cc(C)c(C)cc43)c2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.225605252,0.1630169,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-5,WAR-XCH-bdd24732,COc1ccc(N(c2cc(C)cc(F)c2)C2CCC(O)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.410435745,0.12995973,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-6,WAR-XCH-bdd24732,COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.142797352,0.08361086,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-7,WAR-XCH-bdd24732,COc1ccc(N(c2cccc3ccn(C)c23)C2CCC(O)CC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.59967872,0.13241418,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-8,WAR-XCH-bdd24732,O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#Cc2cccnc2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.088280806,0.20989098,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-9,WAR-XCH-bdd24732,N#Cc1cccc(N(C2CCC(O)CC2)C2(C#Cc3cccnc3)CCCCC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.151374208,0.24075526,3,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-10,WAR-XCH-bdd24732,Cc1ccnc2[nH]c(C3(C#CC4CCC[N]C4)CCCCC3)nc12,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,4.169729808,0.8320112,,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-11,WAR-XCH-bdd24732,Cc1cc(F)cc(-c2cc(CCc3nc4c(C)ccnc4[nH]3)ccn2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.621225182,0.16629215,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-12,WAR-XCH-bdd24732,Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.584444672,0.16313249,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-13,WAR-XCH-bdd24732,Cc1ccc(C(=O)N(CC2CCCCC2)c2nc3c(C)ccnc3[nH]2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.594851997,0.15424669,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-14,WAR-XCH-bdd24732,C(#CC1(c2nc(-c3cccnc3)nc3ccccc23)CCCCC1)C1CCCNC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.505158642,0.6873808,,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-16,WAR-XCH-bdd24732,O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.825779119,0,0,,02/04/2020,17/04/2020,24/06/2020,3,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-17,WAR-XCH-bdd24732,Cc1cc(F)cc(-c2nc(-c3cccnc3)nc3ccccc23)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.126090606,0.08426355,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-18,WAR-XCH-bdd24732,N#Cc1cccc(-c2nc(-c3cccnc3)nc3ccccc23)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.092037788,0.08016066,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-19,WAR-XCH-bdd24732,N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.931215637,0.26189172,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-20,WAR-XCH-bdd24732,Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.158643949,0.3329608,3,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-21,WAR-XCH-bdd24732,OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.084399184,0.27637604,3,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-22,WAR-XCH-bdd24732,Cn1ccc2cccc(-c3cc(CCC4CCN(C(=O)CCl)CC4)ccn3)c21,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.609927203,0.18122174,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-23,WAR-XCH-bdd24732,Cc1cc(F)cc(CCc2ccnc(Nc3cnccc3C)c2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.315621433,0.17093454,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-24,WAR-XCH-bdd24732,O=C(CCl)Nc1cccc(-c2cc3c(s2)CCCC3)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.177336485,0.08938953,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-25,WAR-XCH-bdd24732,O=C(CCl)N1CCCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.816280715,0.19414261,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-26,WAR-XCH-bdd24732,O=C(CCl)N1CCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.795181463,0.1608859,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-27,WAR-XCH-bdd24732,O=C(CCl)N1CCC(C(=O)N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.973045644,0.16295938,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-28,WAR-XCH-bdd24732,O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,3-aminopyridine-like,FALSE,FALSE,2.855896696,0.16358294,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-29,WAR-XCH-bdd24732,O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,3-aminopyridine-like,FALSE,FALSE,2.865091635,0.09171196,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-30,WAR-XCH-bdd24732,O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,3-aminopyridine-like,FALSE,FALSE,2.664652162,0.09116902,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-31,WAR-XCH-bdd24732,O=S(=O)(c1ccc(Cl)s1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.053443003,0.16279727,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-32,WAR-XCH-bdd24732,O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.069318861,0.16081186,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-33,WAR-XCH-bdd24732,c1ccc2cc(Cc3cc(CCc4cn[nH]c4)ccn3)ccc2c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.323023189,0.24218746,3,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-34,WAR-XCH-bdd24732,c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.462652029,0.1183242,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-35,WAR-XCH-bdd24732,C(#CC1(c2cc(CCc3cn[nH]c3)ccn2)CCCCC1)c1ccccn1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.098524252,0.25059912,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-36,WAR-XCH-bdd24732,O=C(NC1CCCCC1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.456388499,0.08770172,0,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-37,WAR-XCH-bdd24732,O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.210983128,0.08221376,0,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-38,WAR-XCH-bdd24732,N#Cc1cccc(N(CC2CCCCC2)S(=O)(=O)c2ccccc2F)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.303305165,0.08147076,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-39,WAR-XCH-bdd24732,O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.186483147,0.48608413,,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-40,WAR-XCH-bdd24732,O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.341395981,0.2494163,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-41,WAR-XCH-bdd24732,O=S(=O)(c1cccc(F)c1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.11158599,0.2096385,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-42,WAR-XCH-bdd24732,O=C(NC1CCCCC1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.09198536,0.2410826,3,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-43,WAR-XCH-bdd24732,O=C(Nc1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,3-aminopyridine-like,FALSE,FALSE,2.923491362,0.24124716,3,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-44,WAR-XCH-bdd24732,O=C(c1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.922113368,0.24108917,3,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-45,WAR-XCH-bdd24732,Cc1ccncc1NCc1ccncc1NC1(C#Cc2ccccn2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.991822866,0.1764098,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-46,WAR-XCH-bdd24732,Cc1ccc(S(=O)(=O)N(C(=O)C(C)C2CCCCC2)C2CCC(O)CC2)c(C)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,3.178885877,0.30218357,2,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-bdd24732-47,WAR-XCH-bdd24732,Cc1ccc(S(=O)(=O)N(Cc2ccccc2C)C2CCC(O)CC2)c(C)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020).",,,"x1334,x1336",,,,,,,FALSE,FALSE,2.2935795,0.13307202,1,,02/04/2020,,,-1,2,FALSE,236,46,346,59,59,DOCKING,4.883333333,12.9975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-CRI-83f800fc-1,MAT-CRI-83f800fc,CC(=O)NC(C(=O)NC(C#CBr)NC(=O)N(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O,,Matthew Cottee,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to connect high occupancy covalent active site ligand x0978 with adjacent high occupancy non-covalent ligands to optimise coverage of active site,,,"x0397,x0434,x0978",,,,,,Ugi,FALSE,FALSE,4.642983107,1,,,02/04/2020,,,-1,2,FALSE,5,2,155,22,22,MANUAL_POSSIBLY,51.19695652,20.32484783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-CRI-83f800fc-2,MAT-CRI-83f800fc,CC(=O)NC(C(=O)NC(C#CBr)NCN(CC1C=C(C)C=N1)C(=O)Nc1ccccc1)[C@@H](C)O,,Matthew Cottee,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to connect high occupancy covalent active site ligand x0978 with adjacent high occupancy non-covalent ligands to optimise coverage of active site,,,"x0397,x0434,x0978",,,,,,Ugi,FALSE,FALSE,4.671745616,1,,,02/04/2020,,,-1,2,FALSE,5,2,155,22,22,MANUAL_POSSIBLY,51.19695652,20.32484783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-1,JAR-KUA-672ec752,O=C(c1cc2sccc2s1)N1CCOC(CN2CCOCC2)C1,,Jarryl D,FALSE,TRUE,TRUE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,3.071303704,0,0,,02/04/2020,29/04/2020,10/06/2020,3,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-2,JAR-KUA-672ec752,c1ccc(OC2CN(Cc3c[nH]cn3)C2)cc1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.415286274,0.05366033,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-3,JAR-KUA-672ec752,CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1,,Jarryl D,FALSE,TRUE,TRUE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.27534728,0,0,,02/04/2020,29/04/2020,26/05/2020,2,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-4,JAR-KUA-672ec752,c1cc(CN2CC3(CCOC3)C2)c2cccnc2c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,FALSE,FALSE,2.861900091,0.08570991,1,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-5,JAR-KUA-672ec752,O=S1(=O)c2ccccc2CN1CCN1CCCCC1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.434225447,0.05374619,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-6,JAR-KUA-672ec752,O=S(=O)(Nc1nsc2ccccc12)c1ccc2ccccc2c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.133773527,0.053404603,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-7,JAR-KUA-672ec752,c1ccc(N(Cc2ccsc2)Cc2cccc(CN3CCOCC3)c2)cc1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.164454167,0.084065676,1,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-8,JAR-KUA-672ec752,c1coc(CC2CN(Cc3cc4ccccc4[nH]3)C2)c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.371456082,0.054138653,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-9,JAR-KUA-672ec752,c1ccc2ncc(CN3CC(Cc4ccoc4)C3)cc2c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.363076623,0.05376375,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-10,JAR-KUA-672ec752,Cc1ccnc(CN2CCCC3(CCOC3)C2)c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,3.470230566,0.122939155,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-11,JAR-KUA-672ec752,Cc1ccc2cc(CNCC(=O)N3CCN(C)CC3)[nH]c2c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.288173907,0.055036087,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-12,JAR-KUA-672ec752,CS(=O)(=O)c1ccc(CNc2nc3ccccc3[nH]2)s1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.383271261,0.08104138,1,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-13,JAR-KUA-672ec752,CCc1ccc(CN2CCN(CCc3ccns3)CC2)cc1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.377932351,0.054128133,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-672ec752-14,JAR-KUA-672ec752,CCNCc1cn(CC(=O)N2CCN(C)CC2)nn1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"Our main goal was the discovery of new inhibitors of M-pro using machine learning. We started with the M-pro crystallography dataset and literature binding affinity dataset,  which was carefully curated based on removing duplicates, selecting highest quality data sources, removing salts, heavy atoms etc. We used this dataset to train a deep-learning classification model based on a graph convolutional architecture. Selecting a large enough number of negative data points to train the model on was crucial to enable effective screening, as otherwise false positives end up dominating the output and destroy any meaningful chance of selecting binders. Team members working on the submission have extensive experience in getting these criteria right. Fortunately the dataset was diverse enough to enable an efficient virtual screening process, and form prior a hit rate as high as 5% would not be an unreasonable expectation. Virtual screening itself was performed on pre-curated subsets of the REAL diverse dataset using this model as a metric. In addition to this we incorporated a number of selection criteria in post processing, priority was synthesisability but also included novelty and stability We didn't use x0072 as a fragment!",,,x0072,,,,,,,TRUE,TRUE,2.319195097,0.05558303,0,,02/04/2020,,,-1,2,FALSE,53,14,1242,190,190,DOCKING,15.66868421,10.54876316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-d666e5ae-1,VOL-CHA-d666e5ae,C=C(CC)COC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"We used a structure-based fragment growing approach for building on the complexes of different fragments bound to the virus main protease available from DiamondX. As starting point in this submission, fragment Mpro-x0967 was chosen based on its size, it being found as match in our focused library (molecules binding to similar proteins to the virus protease) and its good estimated affinity using BioSolveIT's SeeSAR software. SeeSAR was then used to grow (Recore) the fragment choosing a bond towards the bromide tail. To guarantee synthetic accessibility, similar compounds within Enamine REAL space were searched using FTrees, based on the most promising compounds (estimated affinity and visual inspection). The so found compounds (no duplicates in current postera submissions, 31. 03. 2020) were clustered to find a diverse subset and the remaining compounds were redocked using SeeSAR. Based on the fit and the estimated binding affinity (and no tox. predictions (CPs) in eMolTox webserver), the five molecules were selected. More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,x0967,,,,,,,FALSE,FALSE,2.773654218,0.2105207,1,,02/04/2020,,,-1,2,FALSE,9,5,1176,178,178,DOCKING,13.57956892,11.19485536,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-d666e5ae-2,VOL-CHA-d666e5ae,CC(=O)NC(Cc1ccc(O)cc1)C(=O)NOCC(F)(F)C(F)F,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"We used a structure-based fragment growing approach for building on the complexes of different fragments bound to the virus main protease available from DiamondX. As starting point in this submission, fragment Mpro-x0967 was chosen based on its size, it being found as match in our focused library (molecules binding to similar proteins to the virus protease) and its good estimated affinity using BioSolveIT's SeeSAR software. SeeSAR was then used to grow (Recore) the fragment choosing a bond towards the bromide tail. To guarantee synthetic accessibility, similar compounds within Enamine REAL space were searched using FTrees, based on the most promising compounds (estimated affinity and visual inspection). The so found compounds (no duplicates in current postera submissions, 31. 03. 2020) were clustered to find a diverse subset and the remaining compounds were redocked using SeeSAR. Based on the fit and the estimated binding affinity (and no tox. predictions (CPs) in eMolTox webserver), the five molecules were selected. More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,x0967,,,,,,,FALSE,FALSE,3.103073856,0.15455928,1,,02/04/2020,,,-1,2,FALSE,9,5,1176,178,178,DOCKING,13.57956892,11.19485536,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-d666e5ae-3,VOL-CHA-d666e5ae,CC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)c1nccs1,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"We used a structure-based fragment growing approach for building on the complexes of different fragments bound to the virus main protease available from DiamondX. As starting point in this submission, fragment Mpro-x0967 was chosen based on its size, it being found as match in our focused library (molecules binding to similar proteins to the virus protease) and its good estimated affinity using BioSolveIT's SeeSAR software. SeeSAR was then used to grow (Recore) the fragment choosing a bond towards the bromide tail. To guarantee synthetic accessibility, similar compounds within Enamine REAL space were searched using FTrees, based on the most promising compounds (estimated affinity and visual inspection). The so found compounds (no duplicates in current postera submissions, 31. 03. 2020) were clustered to find a diverse subset and the remaining compounds were redocked using SeeSAR. Based on the fit and the estimated binding affinity (and no tox. predictions (CPs) in eMolTox webserver), the five molecules were selected. More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,x0967,,,,,,,FALSE,FALSE,2.822171699,0.15571775,1,,02/04/2020,,,-1,2,FALSE,9,5,1176,178,178,DOCKING,13.57956892,11.19485536,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-d666e5ae-4,VOL-CHA-d666e5ae,CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"We used a structure-based fragment growing approach for building on the complexes of different fragments bound to the virus main protease available from DiamondX. As starting point in this submission, fragment Mpro-x0967 was chosen based on its size, it being found as match in our focused library (molecules binding to similar proteins to the virus protease) and its good estimated affinity using BioSolveIT's SeeSAR software. SeeSAR was then used to grow (Recore) the fragment choosing a bond towards the bromide tail. To guarantee synthetic accessibility, similar compounds within Enamine REAL space were searched using FTrees, based on the most promising compounds (estimated affinity and visual inspection). The so found compounds (no duplicates in current postera submissions, 31. 03. 2020) were clustered to find a diverse subset and the remaining compounds were redocked using SeeSAR. Based on the fit and the estimated binding affinity (and no tox. predictions (CPs) in eMolTox webserver), the five molecules were selected. More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,x0967,,,,,,Ugi,FALSE,FALSE,2.745538238,0.1965058,1,,02/04/2020,,,-1,2,FALSE,9,5,1176,178,178,DOCKING,13.57956892,11.19485536,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-d666e5ae-5,VOL-CHA-d666e5ae,CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"We used a structure-based fragment growing approach for building on the complexes of different fragments bound to the virus main protease available from DiamondX. As starting point in this submission, fragment Mpro-x0967 was chosen based on its size, it being found as match in our focused library (molecules binding to similar proteins to the virus protease) and its good estimated affinity using BioSolveIT's SeeSAR software. SeeSAR was then used to grow (Recore) the fragment choosing a bond towards the bromide tail. To guarantee synthetic accessibility, similar compounds within Enamine REAL space were searched using FTrees, based on the most promising compounds (estimated affinity and visual inspection). The so found compounds (no duplicates in current postera submissions, 31. 03. 2020) were clustered to find a diverse subset and the remaining compounds were redocked using SeeSAR. Based on the fit and the estimated binding affinity (and no tox. predictions (CPs) in eMolTox webserver), the five molecules were selected. More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,x0967,,,,,,,FALSE,FALSE,2.808427328,0.24926518,2,,02/04/2020,,,-1,2,FALSE,9,5,1176,178,178,DOCKING,13.57956892,11.19485536,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-e179b1f5-1,CAS-DEP-e179b1f5,O=C(NC1=CC=CC[C@H]1C(=O)NC1=CC=CC1)Nc1cccnc1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc, https://covid. postera. ai/covid/submissions/167c18e3-3388-4802-bfa0-f8dc23d34258), higher precision was used for the genetic algorithm. This submission includes compounds that are predicted to be good binders but with lower synthetic availability than our previous submissions Our ASKCOS and molecule. one predictions of synthetic availability states that these molecules are perhaps more difficult than our previous submissions",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.70828071,0.88148236,,,02/04/2020,,,-1,2,FALSE,14,4,1678,250,250,DOCKING,17.43849731,11.56523147,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-e179b1f5-2,CAS-DEP-e179b1f5,O=C(NC1=CC=C(F)C1)Nc1ccc(CNc2ccccc2)cc1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc, https://covid. postera. ai/covid/submissions/167c18e3-3388-4802-bfa0-f8dc23d34258), higher precision was used for the genetic algorithm. This submission includes compounds that are predicted to be good binders but with lower synthetic availability than our previous submissions Our ASKCOS and molecule. one predictions of synthetic availability states that these molecules are perhaps more difficult than our previous submissions",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,2.37737654,0.40577516,4,,02/04/2020,,,-1,2,FALSE,14,4,1678,250,250,DOCKING,17.43849731,11.56523147,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-e179b1f5-3,CAS-DEP-e179b1f5,O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc, https://covid. postera. ai/covid/submissions/167c18e3-3388-4802-bfa0-f8dc23d34258), higher precision was used for the genetic algorithm. This submission includes compounds that are predicted to be good binders but with lower synthetic availability than our previous submissions Our ASKCOS and molecule. one predictions of synthetic availability states that these molecules are perhaps more difficult than our previous submissions",,,x0104,,,,,,,FALSE,FALSE,2.383138625,0.7076524,,,02/04/2020,,,-1,2,FALSE,14,4,1678,250,250,DOCKING,17.43849731,11.56523147,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAS-DEP-e179b1f5-4,CAS-DEP-e179b1f5,O=C(NC1=CC=C(F)C1)Nc1ccc(C(=O)Nc2cn[nH]c2)cc1,,Casper Steinmann,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules are designed using a Graph-Based Genetic Algorithm developed by Jan H Jensen (https://pubs. rsc. org/en/content/articlelanding/2019/SC/C8SC05372C) and modified by me to work with Glide docking. We use the PDB: 6LU7 structure as suggested on this site where the covalently bound ligand was removed and the CYS had a hydrogen atom added accordingly. We use the Zinc database to start from, but otherwise the algorithm just optimises for better binders without human intervention. The algorithm uses 50 generations to generate 400000 molecules of which 4 are submitted. We use functional group filters from the ChEMBL database to remove unlikely molecules when they are generated and use a synthetic accesibility heuristic to remove particularly hard-to-synthesize molecules. Out of the final ~ 8000 molecules we use ASKCOS to remove molecules once again that are particularly hard to synthesize and the final 44 molecules were re-docked with Glide using eXtra precision (XP) and the submitted molecules had a glide score between -8 and -7. 6 kcal/mol. The suggested fragments listed below are just referring to the binding site. Compared to our last submission (https://covid. postera. ai/covid/submissions/751a2458-4d70-431d-ad9e-3151895919bc, https://covid. postera. ai/covid/submissions/167c18e3-3388-4802-bfa0-f8dc23d34258), higher precision was used for the genetic algorithm. This submission includes compounds that are predicted to be good binders but with lower synthetic availability than our previous submissions Our ASKCOS and molecule. one predictions of synthetic availability states that these molecules are perhaps more difficult than our previous submissions",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,2.753926449,0.59514475,,,02/04/2020,,,-1,2,FALSE,14,4,1678,250,250,DOCKING,17.43849731,11.56523147,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-a7d52b4a-1,RAI-NOV-a7d52b4a,O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Mpro-x1392 was chosen as start structure with the aim to change the electrophile away from chloroacetamide and to fill the S1 pocket. The proposed designs all fill this area of the site better than the start fragment, which leaves it untargeted. The nitrile-containing electrophile moieties are designed reminiscent of the covalently reversible warheads of Taunton and coworkers. See one examplary binding pose attached (PDB) Joint submission Rainer Wilcken & Callum Dickson",,,x1392,,,,,,,FALSE,FALSE,3.209536253,0.42434675,4,,02/04/2020,,,-1,2,FALSE,19,5,476,70,70,MANUAL_POSSIBLY,14.26555556,11.98958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-a7d52b4a-2,RAI-NOV-a7d52b4a,O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Mpro-x1392 was chosen as start structure with the aim to change the electrophile away from chloroacetamide and to fill the S1 pocket. The proposed designs all fill this area of the site better than the start fragment, which leaves it untargeted. The nitrile-containing electrophile moieties are designed reminiscent of the covalently reversible warheads of Taunton and coworkers. See one examplary binding pose attached (PDB) Joint submission Rainer Wilcken & Callum Dickson",,,x1392,,,,,,,FALSE,FALSE,3.116907943,0.23590206,2,,02/04/2020,,,-1,2,FALSE,19,5,476,70,70,MANUAL_POSSIBLY,14.26555556,11.98958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-a7d52b4a-3,RAI-NOV-a7d52b4a,CN(C)C(=O)C=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Mpro-x1392 was chosen as start structure with the aim to change the electrophile away from chloroacetamide and to fill the S1 pocket. The proposed designs all fill this area of the site better than the start fragment, which leaves it untargeted. The nitrile-containing electrophile moieties are designed reminiscent of the covalently reversible warheads of Taunton and coworkers. See one examplary binding pose attached (PDB) Joint submission Rainer Wilcken & Callum Dickson",,,x1392,,,,,,,FALSE,FALSE,2.965720758,0.38668624,3,,02/04/2020,,,-1,2,FALSE,19,5,476,70,70,MANUAL_POSSIBLY,14.26555556,11.98958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-a7d52b4a-4,RAI-NOV-a7d52b4a,N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cscn1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Mpro-x1392 was chosen as start structure with the aim to change the electrophile away from chloroacetamide and to fill the S1 pocket. The proposed designs all fill this area of the site better than the start fragment, which leaves it untargeted. The nitrile-containing electrophile moieties are designed reminiscent of the covalently reversible warheads of Taunton and coworkers. See one examplary binding pose attached (PDB) Joint submission Rainer Wilcken & Callum Dickson",,,x1392,,,,,,,FALSE,FALSE,3.279358147,0.28336865,2,,02/04/2020,,,-1,2,FALSE,19,5,476,70,70,MANUAL_POSSIBLY,14.26555556,11.98958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAI-NOV-a7d52b4a-5,RAI-NOV-a7d52b4a,N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cc[nH]n1,,Rainer Wilcken,FALSE,FALSE,FALSE,FALSE,FALSE,"Mpro-x1392 was chosen as start structure with the aim to change the electrophile away from chloroacetamide and to fill the S1 pocket. The proposed designs all fill this area of the site better than the start fragment, which leaves it untargeted. The nitrile-containing electrophile moieties are designed reminiscent of the covalently reversible warheads of Taunton and coworkers. See one examplary binding pose attached (PDB) Joint submission Rainer Wilcken & Callum Dickson",,,x1392,,,,,,,FALSE,FALSE,3.471015206,0.27633557,2,,02/04/2020,,,-1,2,FALSE,19,5,476,70,70,MANUAL_POSSIBLY,14.26555556,11.98958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-6bd61028-1,TIM-UNK-6bd61028,O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1,,Tim Rooney,FALSE,TRUE,FALSE,FALSE,FALSE,"Designs by eye, modify covalent hits to access His163 - Glu166 pocket. Other compounds related to main structures: O=C(N1CCCC2CN(CC12)C(=O)C1CCC1)CCl, O=C(CCl)N1C2C(CN(C(C3CCC3)=O)C2)CCC1, O=C(N1CCOC2C(=CC=C(C1=2)C1C=CC=NC=1)CC1CC1)CCl.",,,"x0434,x0678,x0759,x0774",,,,,,,FALSE,FALSE,3.38496061,0.27416342,2,,02/04/2020,17/04/2020,,-1,2,FALSE,2,2,238,49,49,MANUAL_POSSIBLY,4.249393939,18.03910606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-6bd61028-2,TIM-UNK-6bd61028,O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21,,Tim Rooney,FALSE,TRUE,TRUE,FALSE,FALSE,"Designs by eye, modify covalent hits to access His163 - Glu166 pocket. Other compounds related to main structures: O=C(N1CCCC2CN(CC12)C(=O)C1CCC1)CCl, O=C(CCl)N1C2C(CN(C(C3CCC3)=O)C2)CCC1, O=C(N1CCOC2C(=CC=C(C1=2)C1C=CC=NC=1)CC1CC1)CCl.",,,"x0434,x0678,x0759,x0774",,,,,,,FALSE,FALSE,2.495318183,0,0,,02/04/2020,17/04/2020,30/06/2020,3,2,FALSE,2,2,238,49,49,MANUAL_POSSIBLY,4.249393939,18.03910606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-985a0e14-1,SER-UNI-985a0e14,CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl,,Serillon Dylan,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Enamine for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. Some molecules have been modified manually to interact more specifically with the pocket (molecule 1 and 2). Four molecules with an interesting fit in the pocket are selected by the eye and the docking score, and proposed for future analysis Sulfonamides are carrying natural antiviral activity in litterature",,,"x0104,x0107,x0195,x0434",,,,,,,FALSE,FALSE,2.641097004,0.24698998,3,,02/04/2020,,,-1,2,FALSE,4,4,480,71,71,DOCKING,14.25640845,10.74394225,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-985a0e14-2,SER-UNI-985a0e14,O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1,,Serillon Dylan,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Enamine for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. Some molecules have been modified manually to interact more specifically with the pocket (molecule 1 and 2). Four molecules with an interesting fit in the pocket are selected by the eye and the docking score, and proposed for future analysis Sulfonamides are carrying natural antiviral activity in litterature",,,"x0104,x0107,x0195,x0434",,,,,,,FALSE,FALSE,2.033153042,0.0769421,0,,02/04/2020,,,-1,2,FALSE,4,4,480,71,71,DOCKING,14.25640845,10.74394225,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-985a0e14-3,SER-UNI-985a0e14,Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21,,Serillon Dylan,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Enamine for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. Some molecules have been modified manually to interact more specifically with the pocket (molecule 1 and 2). Four molecules with an interesting fit in the pocket are selected by the eye and the docking score, and proposed for future analysis Sulfonamides are carrying natural antiviral activity in litterature",,,"x0104,x0107,x0195,x0434",,,,,,,TRUE,TRUE,2.247128461,0,0,,02/04/2020,,,-1,2,FALSE,4,4,480,71,71,DOCKING,14.25640845,10.74394225,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SER-UNI-985a0e14-4,SER-UNI-985a0e14,CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1,,Serillon Dylan,FALSE,TRUE,TRUE,FALSE,FALSE,"Virtual screening of Enamine for drug repurposing with rDock. Pharmacophores created from the non-covalent fragments poses provided are used for guiding the docking. Some molecules have been modified manually to interact more specifically with the pocket (molecule 1 and 2). Four molecules with an interesting fit in the pocket are selected by the eye and the docking score, and proposed for future analysis Sulfonamides are carrying natural antiviral activity in litterature",,,"x0104,x0107,x0195,x0434",,,,,,,TRUE,TRUE,2.497049234,0,0,,02/04/2020,29/04/2020,13/05/2020,2,2,FALSE,4,4,480,71,71,DOCKING,14.25640845,10.74394225,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-1,HAR-NEW-e34cb1ae,C#CC(=O)CNc1ccc(NCCC(=O)Nc2cccnc2)c2[nH]c(CN)cc12,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,,FALSE,FALSE,3.024366497,0.37612942,3,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-2,HAR-NEW-e34cb1ae,C#CC(=O)c1ccc(S(N)(=O)=O)c2cc(CN)n(CN3CCC(O)CC3)c12,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,,FALSE,FALSE,3.27184592,0.59631145,,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-3,HAR-NEW-e34cb1ae,C=CC(=O)c1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,,FALSE,FALSE,3.439727347,0.4926904,4,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-4,HAR-NEW-e34cb1ae,Cc1ccncc1NC(=O)CCN1CC(C#N)Cc2ccc(S(N)(=O)=O)cc21,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,,FALSE,FALSE,3.164593456,0.4037904,4,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-5,HAR-NEW-e34cb1ae,CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.01322633,0.43512434,3,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-6,HAR-NEW-e34cb1ae,CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,,FALSE,FALSE,2.963396714,0.43887475,3,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-7,HAR-NEW-e34cb1ae,NCc1cc2c(S(N)(=O)=O)ccc(NCCC(=O)Nc3cccnc3)c2[nH]1,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,,FALSE,FALSE,2.70566827,0.38028938,4,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-e34cb1ae-8,HAR-NEW-e34cb1ae,NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Series based on combination of 0195, 0107, 0305, 0387 by visual inspection; series of non-covalent inhibitors then designed (included above) followed by docking. Visual inspection of these results to indicate where suitability of covalent warhead to be best placed",,,"x0107,x0195,x0305,x0387",,,,,,,FALSE,FALSE,2.809004133,0.27010718,3,,02/04/2020,,,-1,2,FALSE,12,8,266,39,39,DOCKING,18.61166667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-1,MIH-UNI-e573136b,O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cnc2[nH]cccc1-2,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.109148782,0.3349092,3,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-2,MIH-UNI-e573136b,O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.695861944,0.23063725,2,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-3,MIH-UNI-e573136b,O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.726031816,0.2784787,2,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-4,MIH-UNI-e573136b,NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1,,Mihaela Smilova,TRUE,TRUE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.184269258,0.3221207,4,,02/04/2020,17/04/2020,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-5,MIH-UNI-e573136b,NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1,,Mihaela Smilova,TRUE,TRUE,TRUE,TRUE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,2.72,5.565431096,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.295840013,0,0,02/04/2020,02/04/2020,17/04/2020,08/07/2020,3,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-6,MIH-UNI-e573136b,Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.97343123,0.23761562,2,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-7,MIH-UNI-e573136b,Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.969807612,0.23964176,2,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-8,MIH-UNI-e573136b,NCc1cccc(N2CN(C(=O)CCl)Cc3ccccc32)c1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,,FALSE,FALSE,2.365129951,0.24050015,2,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-10,MIH-UNI-e573136b,O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,,FALSE,FALSE,2.741152845,0.32850343,2,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-11,MIH-UNI-e573136b,O=C(CCl)N1Cc2ccccc2C(C2CCCS2)C1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,,FALSE,FALSE,3.475948863,0.4708153,4,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-13,MIH-UNI-e573136b,Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,,FALSE,FALSE,3.360141248,0.72927046,,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-14,MIH-UNI-e573136b,O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Cc1cnc2[nH]cccc1-2,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,,FALSE,FALSE,3.574428812,0.7879329,,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-e573136b-15,MIH-UNI-e573136b,CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from the covalent and non-covalent sets,,,"x0072,x0104,x0107,x0678,x0830,x0874,x1093",,,,,,,FALSE,FALSE,2.843435186,0.31919652,3,,02/04/2020,,,-1,2,FALSE,37,13,218,31,31,DOCKING,16.29958333,13.34760417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-ca1d46ce-1,HAR-NEW-ca1d46ce,C=CC(=O)COc1cccc(NC(=O)Nc2cnccc2CC2CCNC(=O)N2)c1,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Visual inspection of 0434, 0540, 0678 to give non-covalent molecule (included); docking of structure and visual inspection to determine best site to place covalent warhead.",,,"x0434,x0540,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.346934885,0.45403656,4,,02/04/2020,,,-1,2,FALSE,12,2,175,25,25,DOCKING,8.76962963,14.24795185,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAR-NEW-ca1d46ce-2,HAR-NEW-ca1d46ce,O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1,,Harriet StanwayGordon,FALSE,FALSE,FALSE,FALSE,FALSE,"Visual inspection of 0434, 0540, 0678 to give non-covalent molecule (included); docking of structure and visual inspection to determine best site to place covalent warhead.",,,"x0434,x0540,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.145848538,0.37698928,3,,02/04/2020,,,-1,2,FALSE,12,2,175,25,25,DOCKING,8.76962963,14.24795185,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-1,MIH-UNI-3396182e,Cc1ccncc1Nc1cccc(N)n1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,2.243816482,0.08077863,0,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-2,MIH-UNI-3396182e,Cc1ccncc1Nc1cc(-c2ccccc2)cc(N)n1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,2.158841351,0.08176882,1,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-3,MIH-UNI-3396182e,Cc1ccncc1Nc1cc(-c2ccccc2CCS(N)(=O)=O)cc(N)n1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,2.620722116,0.21588886,2,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-4,MIH-UNI-3396182e,Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,2.616014973,0.17528704,2,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-5,MIH-UNI-3396182e,CS(=O)(=O)NCc1ccc(CC2=CNC3NC=CC=C23)nc1N,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,4.130491838,1,,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-6,MIH-UNI-3396182e,Nc1nc(CC2=CNC3NC=CC=C23)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,4.422132941,1,,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-7,MIH-UNI-3396182e,Nc1nc(Cc2cccnc2)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,3.039985476,0.26185113,3,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-8,MIH-UNI-3396182e,CS(=O)(=O)NCc1ccc2cc(N3CCN(O)CC3)c(Cc3cccnc3)nc2c1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,2.807271707,0.28611824,3,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-9,MIH-UNI-3396182e,CS(=O)(=O)NCc1cc2ccc(CS(N)(=O)=O)cc2nc1Cc1cccnc1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,2.666960207,0.3765313,5,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-10,MIH-UNI-3396182e,Cc1ccncc1N[C@@H]1C[C@@H](c2ccccc2)C[C@H](N)O1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,3.704141566,0.6788221,,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-11,MIH-UNI-3396182e,Cc1ccncc1CN1C[C@@H](c2ccccc2CNS(C)(=O)=O)C[C@H](N)O1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,3.797824015,0.84335524,,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-12,MIH-UNI-3396182e,NC(=O)CCc1ccccc1-c1cc(N)nc(Nc2cccnc2)c1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,2.35449739,0.17376962,2,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIH-UNI-3396182e-13,MIH-UNI-3396182e,NC(=O)CC1Cc2ccccc2CC1Nc1cccnc1,,Mihaela Smilova,TRUE,FALSE,FALSE,FALSE,FALSE,Used fragment hotspot mapping to identify highly scoring areas within the bound fragments in the fragment screen. Linked and merged combinations of highly scoring subfragments from only the noncovalent set,,,"x0072,x0107,x0161,x0387,x0434,x0678,x0874,x1093",,,,,,,FALSE,FALSE,3.153169897,0.29121417,2,,02/04/2020,,,-1,2,FALSE,37,13,207,30,30,DOCKING,15.92344086,13.06751075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-64c64eb2-1,YUN-WES-64c64eb2,CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide, and explored the chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/. These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x1493,x1348,x0752,x1374,x0689,x1458",,,,,,,FALSE,FALSE,3.851462796,0.528694,3,,02/04/2020,,,-1,2,FALSE,17,11,2391,963,,MANUAL_POSSIBLY,347.3197835,64.00942165,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-64c64eb2-2,YUN-WES-64c64eb2,CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)Nc1cc(O)c(F)cc1F,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide, and explored the chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/. These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x1493,x1348,x0752,x1374,x0689,x1458",,,,,,,FALSE,FALSE,3.735043051,0.50684756,3,,02/04/2020,,,-1,2,FALSE,17,11,2391,963,,MANUAL_POSSIBLY,347.3197835,64.00942165,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-64c64eb2-3,YUN-WES-64c64eb2,COc1cccc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)Nc2c(F)ccc(O)c2F)c1,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide, and explored the chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/. These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x1493,x1348,x0752,x1374,x0689,x1458",,,,,,,FALSE,FALSE,3.838988944,0.53741,4,,02/04/2020,,,-1,2,FALSE,17,11,2391,963,,MANUAL_POSSIBLY,347.3197835,64.00942165,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-64c64eb2-4,YUN-WES-64c64eb2,COc1cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)N(Cc2ccccc2)C2CCCCO2)cc(OC)c1,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide, and explored the chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/. These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x1493,x1348,x0752,x1374,x0689,x1458",,,,,,,FALSE,FALSE,4.202520157,0.6343716,5,,02/04/2020,,,-1,2,FALSE,17,11,2391,963,,MANUAL_POSSIBLY,347.3197835,64.00942165,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-64c64eb2-5,YUN-WES-64c64eb2,CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)Nc1cc(O)c(F)cc1F,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide, and explored the chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,x0689,,,,,,,FALSE,FALSE,3.937548275,0.549849,4,,02/04/2020,,,-1,2,FALSE,17,11,589,95,95,MANUAL_POSSIBLY,9.583379791,13.07533345,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-64c64eb2-6,YUN-WES-64c64eb2,COc1cc(F)cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)c1,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide, and explored the chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/. These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x1493,x1348,x0752,x1374,x0689,x1458",,,,,,,FALSE,FALSE,3.629867754,0.5042943,3,,02/04/2020,,,-1,2,FALSE,17,11,2391,963,,MANUAL_POSSIBLY,347.3197835,64.00942165,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAL-WAB-df110a02-1,WAL-WAB-df110a02,O=C(CCl)Nc1nc2c(C(=O)NCCc3cccc(F)c3)cccc2s1,,Walter Novak,FALSE,TRUE,FALSE,FALSE,FALSE,"This time I looked at both covalent and noncovalent hits, and I began with 1348 and used an amide bond to link to 0072 (but with a fluorine like 1382. I also created another derivative using 692 and 1334, they had a similar scaffold, but branched to two areas of the pocket",,,"x0072,x0692,x1334,x1348,x1382",,,,,,,FALSE,FALSE,2.203105789,0.1668579,2,,02/04/2020,17/04/2020,,-1,2,FALSE,4,2,275,52,52,MANUAL,10.73283019,10.90939057,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAL-WAB-df110a02-2,WAL-WAB-df110a02,Cc1cccc(C(c2ccc(C)s2)N2CCN(C(=O)CCl)CC2)c1,,Walter Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"This time I looked at both covalent and noncovalent hits, and I began with 1348 and used an amide bond to link to 0072 (but with a fluorine like 1382. I also created another derivative using 692 and 1334, they had a similar scaffold, but branched to two areas of the pocket",,,"x0072,x0692,x1334,x1348,x1382",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.772564382,0.15555884,1,,02/04/2020,,,-1,2,FALSE,4,2,275,52,52,MANUAL,10.73283019,10.90939057,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-SHA-46bf737e-1,AMI-SHA-46bf737e,Cc1cccc([C@H](C)c2cc(CN)c(CC(=O)O)cc2C)c1,,Amir Bitran,FALSE,FALSE,FALSE,FALSE,FALSE,"We have been taking a unique approach to this problem. Rather than targeting the Sars Cov2 protease in the native state, we are attempting to stabilize folding intermediates by designing compounds that are predicted to bind non-native cavities within these intermediates, thus stabilizing them. Our approach is akin to allosteric drug design, except that we aim to stabilize less structured states which may be prone to proteolytic degradation and/or aggregation in the cell. We expect it may be harder for the virus to evolve resistance to such compounds, as nonnative cavities often involve residues that are buried in the native state--thus, mutation of these residues may be detrimental to native stability. We model folding intermediates of a single subunit of the protease's N-terminal domain, on the assumptions that the domains fold independently, and dimerization precedes subunit folding. To predict these intermediates, we apply the algorithm in (1) (see Notes), which can rapidly simulate folding of complex proteins at the atomistic level while accounting for non-native states. We then grow compounds that are predicted to bind these intermediates at specific cavities using the OpenGrowth algorithm detailed in (2), keeping only compounds that predicted to bind with sub-micromolar affinity whose synthetic accessibility is less than 4. 0, and which are predicted to bind a large number of representative snapshots assigned to a given folding intermediate with a similar binding profile, as computed using the AlphaSpace method (3). Three such compounds, each bound to a predicted folding intermediate, are included as separate submissions Citations: 1. Bitran et. al. PNAS (2020), 117 (3), 1485-1495. 2. Chérot et. al. (2016) J. Med. Chem. 59, 9, 4171-4188. 3. Katigbak et. al. (2020) J. Chem. Inf. Model. 60, 3, 1494-1508",,,x0072,,,,,,,FALSE,FALSE,2.819591813,0.33904535,3,,02/04/2020,,,-1,2,FALSE,4,1,1842,285,285,MANUAL_POSSIBLY,9.432018779,11.78484178,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-85ecc354-1,YUN-WES-85ecc354,CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccc2c(c1)OCO2,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/. These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x1493,x1348,x0752,x1374,x0689,x1458",,,,,,,FALSE,FALSE,3.663080758,0.5260979,3,,02/04/2020,,,-1,2,FALSE,17,2,2419,976,,MANUAL_POSSIBLY,352.2599253,64.65467759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEH-REV-107bcf72-1,NEH-REV-107bcf72,Nc1cc2c(cn1)N(Cc1cc(O)ccc1O)CCN2C(=O)CCl,,Neha Rana,FALSE,FALSE,FALSE,FALSE,FALSE,"In addition to the covalent bond between chloroacetamide and Cys145, the benzyl group attached to the piperazine forms a conserved aromatic interaction with His41. While the -OH group in meta position is expected to make a hydrogen bond with the backbone CO of His164, the -OH group in ortho position would make a hydrogen bond with the side-chain amide of Gln189. The 2-aminopyridine fused with piperazine in the first molecule also forms a hydrogen bond between primary amine and backbone CO of Thr26 All the molecules were searched in SciFinder to identify those with easily available building blocks in Enamine and 2-3 steps of chemistry",,,"x0770,x1392",,,,,,,FALSE,FALSE,2.84850766,0.24891566,3,,02/04/2020,,,-1,2,FALSE,6,5,641,105,105,DOCKING,18.6681982,12.44206036,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEH-REV-107bcf72-2,NEH-REV-107bcf72,O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1,,Neha Rana,FALSE,FALSE,FALSE,FALSE,FALSE,"In addition to the covalent bond between chloroacetamide and Cys145, the benzyl group attached to the piperazine forms a conserved aromatic interaction with His41. While the -OH group in meta position is expected to make a hydrogen bond with the backbone CO of His164, the -OH group in ortho position would make a hydrogen bond with the side-chain amide of Gln189. The 2-aminopyridine fused with piperazine in the first molecule also forms a hydrogen bond between primary amine and backbone CO of Thr26 All the molecules were searched in SciFinder to identify those with easily available building blocks in Enamine and 2-3 steps of chemistry",,,"x0770,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.928182698,0.173147,1,,02/04/2020,,,-1,2,FALSE,6,5,641,105,105,DOCKING,18.6681982,12.44206036,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEH-REV-107bcf72-3,NEH-REV-107bcf72,O=C(CCl)N1CCN(Cc2cc(O)cc3c2OCO3)CC1,,Neha Rana,FALSE,FALSE,FALSE,FALSE,FALSE,"In addition to the covalent bond between chloroacetamide and Cys145, the benzyl group attached to the piperazine forms a conserved aromatic interaction with His41. While the -OH group in meta position is expected to make a hydrogen bond with the backbone CO of His164, the -OH group in ortho position would make a hydrogen bond with the side-chain amide of Gln189. The 2-aminopyridine fused with piperazine in the first molecule also forms a hydrogen bond between primary amine and backbone CO of Thr26 All the molecules were searched in SciFinder to identify those with easily available building blocks in Enamine and 2-3 steps of chemistry",,,"x0770,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.424378236,0.18372367,1,,02/04/2020,,,-1,2,FALSE,6,5,641,105,105,DOCKING,18.6681982,12.44206036,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEH-REV-107bcf72-4,NEH-REV-107bcf72,O=C(CCl)N1CCN(Cc2cc(O)ccc2O)C[C@@H]1O,,Neha Rana,FALSE,FALSE,FALSE,FALSE,FALSE,"In addition to the covalent bond between chloroacetamide and Cys145, the benzyl group attached to the piperazine forms a conserved aromatic interaction with His41. While the -OH group in meta position is expected to make a hydrogen bond with the backbone CO of His164, the -OH group in ortho position would make a hydrogen bond with the side-chain amide of Gln189. The 2-aminopyridine fused with piperazine in the first molecule also forms a hydrogen bond between primary amine and backbone CO of Thr26 All the molecules were searched in SciFinder to identify those with easily available building blocks in Enamine and 2-3 steps of chemistry",,,"x0770,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.11176544,0.45706216,4,,02/04/2020,,,-1,2,FALSE,6,5,641,105,105,DOCKING,18.6681982,12.44206036,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NEH-REV-107bcf72-5,NEH-REV-107bcf72,O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1,,Neha Rana,FALSE,TRUE,TRUE,TRUE,FALSE,"In addition to the covalent bond between chloroacetamide and Cys145, the benzyl group attached to the piperazine forms a conserved aromatic interaction with His41. While the -OH group in meta position is expected to make a hydrogen bond with the backbone CO of His164, the -OH group in ortho position would make a hydrogen bond with the side-chain amide of Gln189. The 2-aminopyridine fused with piperazine in the first molecule also forms a hydrogen bond between primary amine and backbone CO of Thr26 All the molecules were searched in SciFinder to identify those with easily available building blocks in Enamine and 2-3 steps of chemistry",37.4,4.427128398,"x0770,x1392",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.1591189,0,0,03/04/2020,03/04/2020,17/04/2020,13/05/2020,2,2,FALSE,6,5,641,105,105,DOCKING,18.6681982,12.44206036,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-SHA-7fcb2bd6-1,AMI-SHA-7fcb2bd6,FCc1ccccc1Cc1cccc(CS)c1,,Amir Bitran,FALSE,FALSE,FALSE,FALSE,FALSE,"We have been taking a unique approach to this problem. Rather than targeting the Sars Cov2 protease in the native state, we are attempting to stabilize folding intermediates by designing compounds that are predicted to bind non-native cavities within these intermediates, thus stabilizing them. Our approach is akin to allosteric drug design, except that we aim to stabilize less structured states which may be prone to proteolytic degradation and/or aggregation in the cell. We expect it may be harder for the virus to evolve resistance to such compounds, as nonnative cavities often involve residues that are buried in the native state--thus, mutation of these residues may be detrimental to native stability. We model folding intermediates of a single subunit of the protease's N-terminal domain, on the assumptions that the domains fold independently, and dimerization precedes subunit folding. To predict these intermediates, we apply the algorithm in (1) (see Notes), which can rapidly simulate folding of complex proteins at the atomistic level while accounting for non-native states. We then grow compounds that are predicted to bind these intermediates at specific cavities using the OpenGrowth algorithm detailed in (2), keeping only compounds that predicted to bind with sub-micromolar affinity whose synthetic accessibility is less than 4. 0, and which are predicted to bind a large number of representative snapshots assigned to a given folding intermediate with a similar binding profile, as computed using the AlphaSpace method (3). Three such compounds, each bound to a predicted folding intermed. 1. Bitran et. al. PNAS (2020), 117 (3), 1485-1495. 2. Chérot et. al. (2016) J. Med. Chem. 59, 9, 4171-4188. 3. Katigbak et. al. (2020) J. Chem. Inf. Model. 60, 3, 1494-1508",,,x0072,,,,,,,FALSE,FALSE,2.281797822,0.1915678,1,,03/04/2020,,,-1,2,FALSE,4,1,1789,279,279,MANUAL_POSSIBLY,8.967254676,11.74226063,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-WAB-916db9c0-1,AUS-WAB-916db9c0,C=CN(c1cnccc1C)[C@@H](O)[C@@H](C)C1CN=Cc2cc(OC)ccc21,,Austin Chivington,FALSE,FALSE,FALSE,FALSE,FALSE,"I examined the protease in chimera along with the non-covalent and covalent hits in the active site. Surfaces were made for all hits and the the interactions with the pocket was examined. Further, the hits that by eye, and interactions, resembled at core quinine. Using quinine as a template and the structures of the hits, I developed these two structures and then examined their surfaces and stereochemistry in relationship to the active site pocket and was happy with the fit. Further, I followed Lipinski's rule. One of the structures has a LogP of 1. 4392.",,,"x0107,x1077,x1374",,,,,,,FALSE,FALSE,4.422237317,1,,,03/04/2020,,,-1,2,FALSE,2,2,562,96,96,MANUAL_POSSIBLY,8.198721805,9.462169173,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AUS-WAB-916db9c0-2,AUS-WAB-916db9c0,O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1,,Austin Chivington,FALSE,FALSE,FALSE,FALSE,FALSE,"I examined the protease in chimera along with the non-covalent and covalent hits in the active site. Surfaces were made for all hits and the the interactions with the pocket was examined. Further, the hits that by eye, and interactions, resembled at core quinine. Using quinine as a template and the structures of the hits, I developed these two structures and then examined their surfaces and stereochemistry in relationship to the active site pocket and was happy with the fit. Further, I followed Lipinski's rule. One of the structures has a LogP of 1. 4392.",,,"x0107,x1077,x1374",,,,,,,FALSE,FALSE,3.944122596,0.482992,4,,03/04/2020,,,-1,2,FALSE,2,2,562,96,96,MANUAL_POSSIBLY,8.198721805,9.462169173,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-58b0dbae-1,YUN-WES-58b0dbae,CC(=O)N1CCN(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)CC1,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x0689,x0752,x1348,x1374,x1458,x1493",,,,,,,FALSE,FALSE,3.869098326,0.5583633,4,,03/04/2020,,,-1,2,FALSE,17,4,603,97,97,MANUAL_POSSIBLY,9.900952381,13.25455714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-58b0dbae-3,YUN-WES-58b0dbae,CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCC(C(=O)N(C)C(C)C)CC1,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x0689,x0752,x1348,x1374,x1458,x1493",,,,,,,FALSE,FALSE,4.055835591,0.55679023,4,,03/04/2020,,,-1,2,FALSE,17,4,603,97,97,MANUAL_POSSIBLY,9.900952381,13.25455714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-58b0dbae-4,YUN-WES-58b0dbae,Cc1ccc(N(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)C2C=CS(=O)(=O)C2)cc1,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x0689,x0752,x1348,x1374,x1458,x1493",,,,,,,FALSE,FALSE,4.426583888,0.55325633,4,,03/04/2020,,,-1,2,FALSE,17,4,603,97,97,MANUAL_POSSIBLY,9.900952381,13.25455714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUN-WES-58b0dbae-5,YUN-WES-58b0dbae,COc1cccc2sc(NC(=O)C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc3ccccc3)nc12,,Yun Lyna Luo,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are inspired by the alpha-ketoamide bound crystal structure (6Y2F) and designed based on our experience on the lead-optimization of alpha-ketoamides for inhibiting a cysteine protease calpain2 (J Am Chem Soc. 2017,doi. org/10. 1021/jacs. 7b08938). To achieve the optimal binding, we kept the P1 and P2 sidechains to mimic the substrate peptide and focused on exploring larger chemical space of P1' and P3 using the fragment map-based approach described in J. Chem. Inf. Model. 2019, doi. org/10. 1021/acs. jcim. 8b00959. The fragment maps were obtained from http://demo. silcsbio. com/covid-19/",,,"x0689,x0752,x1348,x1374,x1458,x1493",,,,,,,FALSE,FALSE,3.932606118,0.52843046,4,,03/04/2020,,,-1,2,FALSE,17,4,603,97,97,MANUAL_POSSIBLY,9.900952381,13.25455714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMI-SHA-0ab64bbd-1,AMI-SHA-0ab64bbd,CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12,,Amir Bitran,FALSE,FALSE,FALSE,FALSE,FALSE,"We have been taking a unique approach to this problem. Rather than targeting the Sars Cov2 protease in the native state, we are attempting to stabilize folding intermediates by designing compounds that are predicted to bind non-native cavities within these intermediates, thus stabilizing them. Our approach is akin to allosteric drug design, except that we aim to stabilize less structured states which may be prone to proteolytic degradation and/or aggregation in the cell. We expect it may be harder for the virus to evolve resistance to such compounds, as nonnative cavities often involve residues that are buried in the native state--thus, mutation of these residues may be detrimental to native stability. We model folding intermediates of a single subunit of the protease's N-terminal domain, on the assumptions that the domains fold independently, and dimerization precedes subunit folding. To predict these intermediates, we apply the algorithm in (1) (see Notes), which can rapidly simulate folding of complex proteins at the atomistic level while accounting for non-native states. We then grow compounds that are predicted to bind these intermediates at specific cavities using the OpenGrowth algorithm detailed in (2), keeping only compounds that predicted to bind with sub-micromolar affinity whose synthetic accessibility is less than 4. 0, and which are predicted to bind a large number of representative snapshots assigned to a given folding intermediate with a similar binding profile, as computed using the AlphaSpace method (3). Three such compounds, each bound to a predicted folding intermediate, are included as separate submissions Citations: 1. Bitran et. al. PNAS (2020), 117 (3), 1485-1495. 2. Chéron et. al. (2016) J. Med. Chem. 59, 9, 4171-4188. 3. Katigbak et. al. (2020) J. Chem. Inf. Model. 60, 3, 1494-1508. We have been taking a unique approach to this problem. Rather than targeting the Sars Cov2 protease in the native state, we are attempting to stabilize folding intermediates by designing compounds that are predicted to bind non-native cavities within these intermediates, thus stabilizing them. Our approach is akin to allosteric drug design, except that we aim to stabilize less structured states which may be prone to proteolytic degradation and/or aggregation in the cell. We expect it may be harder for the virus to evolve resistance to such compounds, as nonnative cavities often involve residues that are buried in the native state--thus, mutation of these residues may be detrimental to native stability. We model folding intermediates of a single subunit of the protease's N-terminal domain, on the assumptions that the domains fold independently, and dimerization precedes subunit folding. To predict these intermediates, we apply the algorithm in (1) (see Notes), which can rapidly simulate folding of complex proteins at the atomistic level while accounting for non-native states. We then grow compounds that are predicted to bind these intermediates at specific cavities using the OpenGrowth algorithm detailed in (2), keeping only compounds that predicted to bind with sub-micromolar affinity whose synthetic accessibility is less than 4. 0, and which are predicted to bind a large number of representative snapshots assigned to a given folding intermediate with a similar binding profile, as computed using the AlphaSpace method (3). Three such compounds, each bound to a predicted folding intermediate, are included as separate submissions Citations: 1. Bitran et. al. PNAS (2020), 117 (3), 1485-1495. 2. Chéron et. al. (2016) J. Med. Chem. 59, 9, 4171-4188. 3. Katigbak et. al. (2020) J. Chem. Inf. Model. 60, 3, 1494-1508",,,,,,,,,,FALSE,FALSE,2.910797328,0.34067,2,,03/04/2020,,,-1,2,FALSE,4,2,7375,2982,,MANUAL_POSSIBLY,1106.874,163.1656433,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAT-FAI-9b65c29e-1,KAT-FAI-9b65c29e,Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2C#N)c1,,Kathleen Frey,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent inhibitor was optimized for physiochemical/ADME properties,,,"x0689,x0708",,,,,,,FALSE,FALSE,2.920878034,0.23093662,2,,03/04/2020,,,-1,2,FALSE,4,3,69,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAT-FAI-9b65c29e-2,KAT-FAI-9b65c29e,Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2N2CCOCC2)c1,,Kathleen Frey,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent inhibitor was optimized for physiochemical/ADME properties,,,"x0689,x0708",,,,,,,FALSE,FALSE,2.94131085,0.23233835,2,,03/04/2020,,,-1,2,FALSE,4,3,69,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAT-FAI-9b65c29e-3,KAT-FAI-9b65c29e,CC1CCCC(C2CN(C(=O)CS)CCN2C2CCCCC2N2CCOCC2)C1,,Kathleen Frey,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent inhibitor was optimized for physiochemical/ADME properties,,,"x0689,x0708",,,,,,,FALSE,FALSE,4.08262929,0.44287485,2,,03/04/2020,,,-1,2,FALSE,4,3,69,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UND-c13ee042-1,JAS-UND-c13ee042,NC(=O)c1nc(Cl)cnc1O,,Jasper Shide,FALSE,FALSE,FALSE,FALSE,FALSE,"The suggested drugs are relatively simple modifications of an already known drug, further described in the notes. Fragments were chosen by visually screening where the piperazine motif seemed most fitting. The first variants are halogen substitutions. The use of fluorine in the 6 position is likely to increase solubility of the drug, and I suspect that substitution with more pharmacologically interesting halogens will retain this property. The other designs are more focused on its role as a pyrimidine analogue following phosphorylation in-vivo. Substituents in the 5 position increase steric hindrance of this molecule and may lead to greater dysfunction of viral RNA incorporating these compounds. Changes to the amide moiety will affect the ability of this molecule to engage in hydrogen bonding with other nitrogenous bases, again affecting the functionality of this molecule as a component of viral RNA. There are far too many possible changes here to list and so the example given was picked to represent this and not for the properties of that particular configuration The following compounds are modifications of the the antiviral 'Favipiravir', a pyrazine-based compound with exceptional albeit not entirely understood efficacy against various RNA viruses. Favipiravir has already demonstrated in-vivo efficacy against SARS-CoV-2 in preliminary trials. I consider variations of this compound to be particularly attractive targets as it is both simple to synthesize (https://doi. org/10. 1007/s11696-018-0654-9) and essentially nontoxic (https://doi. org/10. 1016%2Fj. antiviral. 2009. 02. 198)",,,"x0107,x0434,x0946,x0981",,,,,,,TRUE,TRUE,2.934642246,0,0,,03/04/2020,,,-1,2,FALSE,5,5,1612,240,240,DOCKING,16.79194714,11.57924819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UND-c13ee042-2,JAS-UND-c13ee042,NC(=O)c1nc(Br)cnc1O,,Jasper Shide,FALSE,FALSE,FALSE,FALSE,FALSE,"The suggested drugs are relatively simple modifications of an already known drug, further described in the notes. Fragments were chosen by visually screening where the piperazine motif seemed most fitting. The first variants are halogen substitutions. The use of fluorine in the 6 position is likely to increase solubility of the drug, and I suspect that substitution with more pharmacologically interesting halogens will retain this property. The other designs are more focused on its role as a pyrimidine analogue following phosphorylation in-vivo. Substituents in the 5 position increase steric hindrance of this molecule and may lead to greater dysfunction of viral RNA incorporating these compounds. Changes to the amide moiety will affect the ability of this molecule to engage in hydrogen bonding with other nitrogenous bases, again affecting the functionality of this molecule as a component of viral RNA. There are far too many possible changes here to list and so the example given was picked to represent this and not for the properties of that particular configuration The following compounds are modifications of the the antiviral 'Favipiravir', a pyrazine-based compound with exceptional albeit not entirely understood efficacy against various RNA viruses. Favipiravir has already demonstrated in-vivo efficacy against SARS-CoV-2 in preliminary trials. I consider variations of this compound to be particularly attractive targets as it is both simple to synthesize (https://doi. org/10. 1007/s11696-018-0654-9) and essentially nontoxic (https://doi. org/10. 1016%2Fj. antiviral. 2009. 02. 198)",,,"x0107,x0434,x0946,x0981",,,,,,,TRUE,TRUE,3.112173811,0,0,,03/04/2020,,,-1,2,FALSE,5,5,1612,240,240,DOCKING,16.79194714,11.57924819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UND-c13ee042-3,JAS-UND-c13ee042,CC(C)(C)c1nc(O)c(C(N)=O)nc1F,,Jasper Shide,FALSE,FALSE,FALSE,FALSE,FALSE,"The suggested drugs are relatively simple modifications of an already known drug, further described in the notes. Fragments were chosen by visually screening where the piperazine motif seemed most fitting. The first variants are halogen substitutions. The use of fluorine in the 6 position is likely to increase solubility of the drug, and I suspect that substitution with more pharmacologically interesting halogens will retain this property. The other designs are more focused on its role as a pyrimidine analogue following phosphorylation in-vivo. Substituents in the 5 position increase steric hindrance of this molecule and may lead to greater dysfunction of viral RNA incorporating these compounds. Changes to the amide moiety will affect the ability of this molecule to engage in hydrogen bonding with other nitrogenous bases, again affecting the functionality of this molecule as a component of viral RNA. There are far too many possible changes here to list and so the example given was picked to represent this and not for the properties of that particular configuration The following compounds are modifications of the the antiviral 'Favipiravir', a pyrazine-based compound with exceptional albeit not entirely understood efficacy against various RNA viruses. Favipiravir has already demonstrated in-vivo efficacy against SARS-CoV-2 in preliminary trials. I consider variations of this compound to be particularly attractive targets as it is both simple to synthesize (https://doi. org/10. 1007/s11696-018-0654-9) and essentially nontoxic (https://doi. org/10. 1016%2Fj. antiviral. 2009. 02. 198)",,,"x0107,x0434,x0946,x0981",,,,,,,FALSE,FALSE,3.162269151,0.17023875,2,,03/04/2020,,,-1,2,FALSE,5,5,1612,240,240,DOCKING,16.79194714,11.57924819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UND-c13ee042-4,JAS-UND-c13ee042,NC(=O)c1nc(F)c(C=O)nc1O,,Jasper Shide,FALSE,FALSE,FALSE,FALSE,FALSE,"The suggested drugs are relatively simple modifications of an already known drug, further described in the notes. Fragments were chosen by visually screening where the piperazine motif seemed most fitting. The first variants are halogen substitutions. The use of fluorine in the 6 position is likely to increase solubility of the drug, and I suspect that substitution with more pharmacologically interesting halogens will retain this property. The other designs are more focused on its role as a pyrimidine analogue following phosphorylation in-vivo. Substituents in the 5 position increase steric hindrance of this molecule and may lead to greater dysfunction of viral RNA incorporating these compounds. Changes to the amide moiety will affect the ability of this molecule to engage in hydrogen bonding with other nitrogenous bases, again affecting the functionality of this molecule as a component of viral RNA. There are far too many possible changes here to list and so the example given was picked to represent this and not for the properties of that particular configuration The following compounds are modifications of the the antiviral 'Favipiravir', a pyrazine-based compound with exceptional albeit not entirely understood efficacy against various RNA viruses. Favipiravir has already demonstrated in-vivo efficacy against SARS-CoV-2 in preliminary trials. I consider variations of this compound to be particularly attractive targets as it is both simple to synthesize (https://doi. org/10. 1007/s11696-018-0654-9) and essentially nontoxic (https://doi. org/10. 1016%2Fj. antiviral. 2009. 02. 198)",,,"x0107,x0434,x0946,x0981",,,,,,,FALSE,FALSE,3.454177759,0.24697185,3,,03/04/2020,,,-1,2,FALSE,5,5,1612,240,240,DOCKING,16.79194714,11.57924819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAS-UND-c13ee042-5,JAS-UND-c13ee042,CN(N)C(=O)c1nc(F)cnc1O,,Jasper Shide,FALSE,FALSE,FALSE,FALSE,FALSE,"The suggested drugs are relatively simple modifications of an already known drug, further described in the notes. Fragments were chosen by visually screening where the piperazine motif seemed most fitting. The first variants are halogen substitutions. The use of fluorine in the 6 position is likely to increase solubility of the drug, and I suspect that substitution with more pharmacologically interesting halogens will retain this property. The other designs are more focused on its role as a pyrimidine analogue following phosphorylation in-vivo. Substituents in the 5 position increase steric hindrance of this molecule and may lead to greater dysfunction of viral RNA incorporating these compounds. Changes to the amide moiety will affect the ability of this molecule to engage in hydrogen bonding with other nitrogenous bases, again affecting the functionality of this molecule as a component of viral RNA. There are far too many possible changes here to list and so the example given was picked to represent this and not for the properties of that particular configuration The following compounds are modifications of the the antiviral 'Favipiravir', a pyrazine-based compound with exceptional albeit not entirely understood efficacy against various RNA viruses. Favipiravir has already demonstrated in-vivo efficacy against SARS-CoV-2 in preliminary trials. I consider variations of this compound to be particularly attractive targets as it is both simple to synthesize (https://doi. org/10. 1007/s11696-018-0654-9) and essentially nontoxic (https://doi. org/10. 1016%2Fj. antiviral. 2009. 02. 198)",,,"x0107,x0434,x0946,x0981",,,,,,,FALSE,FALSE,3.490112601,0.1678419,2,,03/04/2020,,,-1,2,FALSE,5,5,1612,240,240,DOCKING,16.79194714,11.57924819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-9085730e-1,AND-WAB-9085730e,CN1CCN(C(O)CC2CNCNC2)CC1,,Andrew Jamison,FALSE,FALSE,FALSE,FALSE,FALSE,This compound retains most of x1093 within the pocket which spans to two areas. A six-membered ring related to x0995 is substituted where these two fragments would overlap. The other is based on x0072 which connects to x0107 and is close enough for a C-C bond there. This compund would retain non-covalent interactions of the individual fragments,,,"x0072,x0107,x0995,x1093",,,,,,,FALSE,FALSE,3.594280978,0.73980445,,,03/04/2020,,,-1,2,FALSE,2,2,351,57,57,MANUAL_POSSIBLY,7.416551724,10.61725172,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-9085730e-2,AND-WAB-9085730e,CC1CCNCC1NC(O)C(CCNS(C)(O)O)C1CCCCC1,,Andrew Jamison,FALSE,FALSE,FALSE,FALSE,FALSE,This compound retains most of x1093 within the pocket which spans to two areas. A six-membered ring related to x0995 is substituted where these two fragments would overlap. The other is based on x0072 which connects to x0107 and is close enough for a C-C bond there. This compund would retain non-covalent interactions of the individual fragments,,,"x0072,x0107,x0995,x1093",,,,,,,FALSE,FALSE,4.45491963,1,,,03/04/2020,,,-1,2,FALSE,2,2,351,57,57,MANUAL_POSSIBLY,7.416551724,10.61725172,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-bfd3647f-1,AND-WAB-bfd3647f,CS(O)(O)NCCC(c1ccccc1)C(O)Nc1ccccn1,,Andrew Wabash College,FALSE,FALSE,FALSE,FALSE,FALSE,This compound retains most of x1093 within the pocket which spans to two areas. A six-membered ring related to x0995 is substituted where these two fragments would overlap. The other is based on x0072 which connects to x0107 and is close enough for a C-C bond there. This compund would retain non-covalent interactions of the individual fragments. *This one contains the appropriate aromatic rings.,,,"x0072,x0107,x0995,x1093",,,,,,,FALSE,FALSE,3.508397605,0.8446483,,,03/04/2020,,,-1,2,FALSE,3,2,403,64,64,MANUAL_POSSIBLY,6.317435897,10.48983333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-bfd3647f-2,AND-WAB-bfd3647f,CN1CCN(C(O)Cc2cncnc2)CC1,,Andrew Wabash College,FALSE,FALSE,FALSE,FALSE,FALSE,This compound retains most of x1093 within the pocket which spans to two areas. A six-membered ring related to x0995 is substituted where these two fragments would overlap. The other is based on x0072 which connects to x0107 and is close enough for a C-C bond there. This compund would retain non-covalent interactions of the individual fragments. *This one contains the appropriate aromatic rings.,,,"x0072,x0107,x0995,x1093",,,,,,,FALSE,FALSE,3.022642516,0.33192238,2,,03/04/2020,,,-1,2,FALSE,3,2,403,64,64,MANUAL_POSSIBLY,6.317435897,10.48983333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADR-MCR-f276533c-1,ADR-MCR-f276533c,CC(C)(C)OC(=O)Nc1cccn(C(c2cc(C(=O)C(=O)NCc3ccccc3)cc3[nH]cc(C=O)c23)C2CC2)c1=O,,Adrian Accurso,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a more rigid version of the alpha-ketoamide inhibitor recently published in Science by the Zhang and Hilgenfeld team at DZIF in Germany. The central peptide connection has been replaced by a carboxy indole group which may provide an alternative synthesis Attribution of the inspirational structure: L. Zhang et al. , Science 10. 1126/science. abb3405 (2020)",,,"x0072,x0104",,,,,,,FALSE,FALSE,3.61935551,0.65120584,6,,03/04/2020,,,-1,2,FALSE,1,1,362,57,57,MANUAL_POSSIBLY,14.90666667,13.9146614,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-1,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.391835025,0.09563431,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-2,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.347464994,0.09965371,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-3,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.35841773,0.09877263,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-4,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3ccccn3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.377786612,0.10080954,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-5,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3cccnc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.362062268,0.1015532,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-6,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3ccncc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.365303897,0.094204254,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-7,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.343779348,0.10055702,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-8,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(Br)cc2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.382067532,0.09939815,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-3e405af9-9,DRV-DNY-3e405af9,O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2cnc3ccccc3n2)c([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1385,,,,,,,FALSE,FALSE,2.506737159,0.10053343,1,,03/04/2020,,,-1,2,FALSE,54,9,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-1,WIL-LEE-23e8b574,CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,,TRUE,TRUE,1.836014981,0,0,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-2,WIL-LEE-23e8b574,CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,,FALSE,FALSE,1.804944697,0.11402463,1,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-3,WIL-LEE-23e8b574,CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,,FALSE,FALSE,1.873056608,0.11429223,1,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-4,WIL-LEE-23e8b574,CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,,FALSE,FALSE,2.021429788,0.12400071,1,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-5,WIL-LEE-23e8b574,CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,,FALSE,FALSE,2.743933054,0.24572022,2,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-6,WIL-LEE-23e8b574,O=C(CN1CCNCC1)Nc1ccccc1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,3-aminopyridine-like,TRUE,TRUE,1.633896757,0,0,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-7,WIL-LEE-23e8b574,CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,,FALSE,FALSE,1.903796497,0.10017525,1,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-23e8b574-8,WIL-LEE-23e8b574,CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Fusion of 0692 with 0072, 0104, 0195, 0387, 0434, 0946, 1249.",,,"x0072,x0104,x0195,x0387,x0434,x0692,x0946,x1249",,,,,,,TRUE,TRUE,1.999551868,0.054463685,0,,03/04/2020,,,-1,2,FALSE,104,8,63,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-PRI-13d3b0af-1,JOH-PRI-13d3b0af,CNC(=O)CCc1nn(C)c(-c2ccc(C(=O)NNC(=O)CCl)s2)c1Cl,,John Deadman,FALSE,FALSE,FALSE,FALSE,FALSE,"Hybrid of covalent fragmnet x0708 and non-covalent x0104. literature supported synthesis (also for analogues) from readily available reagents in 4 steps From CAS1517432-28-8n(suppliers FCH and others) : reaction (1): reductive amination with CAS868-83-7 (available from nmany, including ABCR, AK scientific). reference Acta chimica sinica 2015,73. 1311-1314. reaction (2): regioselective bromination (reference Orglett 2018,20,3114. recation (3): heck reaction (many references) with reagent CAS1187-59-3. (options are available for analogues)",,,"x0104,x0708",,,,,,,FALSE,FALSE,2.907330898,0.2615378,3,,03/04/2020,,,-1,2,FALSE,5,1,547,70,70,MANUAL_POSSIBLY,12.99948718,17.15472564,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-PRI-13a2d501-1,JOH-PRI-13a2d501,CNC(=O)CCc1nn(C)c2c1CCN1CC(C(=O)NNC(=O)CCl)SC21,,John Deadman,FALSE,FALSE,FALSE,FALSE,FALSE,Hybrid of Covalent and non-covalent fragemnet at site 1. Available for commercial starting material by lietraure references,,,"x0104,x0708",,,,,,,FALSE,FALSE,4.212091391,0.9781402,,,03/04/2020,,,-1,2,FALSE,5,1,125,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-1,DRV-DNY-5c7d8ee8,C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,3.721448414,0.13972232,0,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-2,DRV-DNY-5c7d8ee8,Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.165357256,0.07866615,0,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-3,DRV-DNY-5c7d8ee8,Clc1nc2ccccc2cc1-c1nc2ccccc2o1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.037993761,0.08045375,1,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-4,DRV-DNY-5c7d8ee8,Clc1nc2ccccc2cc1-c1nc2cc(Br)ccc2o1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.214468841,0.08692872,1,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-5,DRV-DNY-5c7d8ee8,Fc1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.352283797,0.097695775,1,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-6,DRV-DNY-5c7d8ee8,Clc1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.336477203,0.0936638,1,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-7,DRV-DNY-5c7d8ee8,Clc1nc2ccc(Br)cc2cc1-c1nc2cc(Br)ccc2o1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.388457423,0.09438603,1,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-8,DRV-DNY-5c7d8ee8,O=[N+]([O-])c1ccc2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.447058822,0.13777998,1,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-9,DRV-DNY-5c7d8ee8,O=[N+]([O-])c1cc(F)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.681381786,0.20145714,2,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-10,DRV-DNY-5c7d8ee8,O=[N+]([O-])c1cc(Cl)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.657851236,0.25939414,2,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-11,DRV-DNY-5c7d8ee8,O=[N+]([O-])c1cc(Br)cc2cc(-c3nc4cc(Br)ccc4o3)c(Cl)nc12,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.706261346,0.22334644,2,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-5c7d8ee8-12,DRV-DNY-5c7d8ee8,O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(Cl)c(-c3nc4cc(Br)ccc4o3)cc2c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting good biological activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x0749,,,,,,,FALSE,FALSE,2.73889027,0.21613835,2,,03/04/2020,,,-1,2,FALSE,54,12,331,50,50,DOCKING,12.21933333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-1f71e281-1,WIL-LEE-1f71e281,CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Merger of 1382 with 1249, 0874, 0395, 0387, 0305, 0104, 0072.",,,"x0072,x0104,x0305,x0387,x0395,x0874,x1249,x1382",,,,,,,FALSE,FALSE,2.287508057,0.36680764,4,,03/04/2020,,,-1,2,FALSE,104,6,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-1f71e281-2,WIL-LEE-1f71e281,CC(=O)NCc1cscc1C1CCCC1C(N)=O,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Merger of 1382 with 1249, 0874, 0395, 0387, 0305, 0104, 0072.",,,"x0072,x0104,x0305,x0387,x0395,x0874,x1249,x1382",,,,,,,FALSE,FALSE,3.519135625,0.32440448,2,,03/04/2020,,,-1,2,FALSE,104,6,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-1f71e281-3,WIL-LEE-1f71e281,CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Merger of 1382 with 1249, 0874, 0395, 0387, 0305, 0104, 0072.",,,"x0072,x0104,x0305,x0387,x0395,x0874,x1249,x1382",,,,,,,FALSE,FALSE,2.798748958,0.1956152,1,,03/04/2020,,,-1,2,FALSE,104,6,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-1f71e281-4,WIL-LEE-1f71e281,CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Merger of 1382 with 1249, 0874, 0395, 0387, 0305, 0104, 0072.",,,"x0072,x0104,x0305,x0387,x0395,x0874,x1249,x1382",,,,,,,FALSE,FALSE,2.788339311,0.15402082,0,,03/04/2020,,,-1,2,FALSE,104,6,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-1f71e281-6,WIL-LEE-1f71e281,CC(=O)NCCc1c[nH]c2c(CN(C)C(C)=O)cc(F)cc12,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Merger of 1382 with 1249, 0874, 0395, 0387, 0305, 0104, 0072.",,,"x0072,x0104,x0305,x0387,x0395,x0874,x1249,x1382",,,,,,,FALSE,FALSE,2.519063357,0.25001723,3,,03/04/2020,,,-1,2,FALSE,104,6,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-LEE-1f71e281-7,WIL-LEE-1f71e281,CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,"Merger of 1382 with 1249, 0874, 0395, 0387, 0305, 0104, 0072.",,,"x0072,x0104,x0305,x0387,x0395,x0874,x1249,x1382",,,,,,,FALSE,FALSE,2.607840612,0.15014559,0,,03/04/2020,,,-1,2,FALSE,104,6,63,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-NOV-649f4ed0-1,WIL-NOV-649f4ed0,N#CC1(NC(=O)c2cc(N3CCOCC3)ccc2S(N)(=O)=O)CC1,,Wilian Cortopassi,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale (Second round): Previously, a non-covalent ligand was designed targeting the termini regions of Mpro (https://covid. postera. ai/covid/submissions/066c4001-b6a3-47b7-83a4-5e7933997959), which are important for dimerization and protease activity. We then identified a reactive cysteine (Cys300) in a nearby pocket by using the ICM (MolSoft LLC) cysteine reactivity predictor. This proposal consists on designing compounds that mimic interactions of fragments x1086 and x1187 and are able to form a covalent bond with Cys300. Methodology: The previously identified non-covalent binder of Mpro was modified by introducing a reactive nitrile group in its side chain. Then, this compound was docked to Mpro using the CovDock tool in Schrodinger, and selecting Cys300 as the reactive residue. Although most docking poses had an exposed sulfonamide group, we identified a conformation that was able to mimic interactions observed in the crystal structure of Mpro bound to x1086, i. e. a p-p interaction with Phe8 and hydrogen bond interactions with the backbone of Met6. The non-aromatic 5-membered ring of our previously designed compound was not making favorable interactions with its surrounding residues, and therefore it was removed. Addition of a morpholine group was done aiming at occupying a similar site as observed in the crystal structure of x1187. A further addition of a cyclopropane (or methyl groups) was aimed at improving PK properties, as previously observed for other cysteine protease inhibitors(1). 1. https://journals. plos. org/plosntds/article?id=10. 1371/journal. pntd. 0003916.",,,x1086,,,,,,,FALSE,FALSE,2.6003363,0.17305902,2,,03/04/2020,,,-1,2,FALSE,7,6,1603,240,240,DOCKING,13.84361472,12.31541255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-NOV-649f4ed0-2,WIL-NOV-649f4ed0,N#CCNC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O,,Wilian Cortopassi,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale (Second round): Previously, a non-covalent ligand was designed targeting the termini regions of Mpro (https://covid. postera. ai/covid/submissions/066c4001-b6a3-47b7-83a4-5e7933997959), which are important for dimerization and protease activity. We then identified a reactive cysteine (Cys300) in a nearby pocket by using the ICM (MolSoft LLC) cysteine reactivity predictor. This proposal consists on designing compounds that mimic interactions of fragments x1086 and x1187 and are able to form a covalent bond with Cys300. Methodology: The previously identified non-covalent binder of Mpro was modified by introducing a reactive nitrile group in its side chain. Then, this compound was docked to Mpro using the CovDock tool in Schrodinger, and selecting Cys300 as the reactive residue. Although most docking poses had an exposed sulfonamide group, we identified a conformation that was able to mimic interactions observed in the crystal structure of Mpro bound to x1086, i. e. a p-p interaction with Phe8 and hydrogen bond interactions with the backbone of Met6. The non-aromatic 5-membered ring of our previously designed compound was not making favorable interactions with its surrounding residues, and therefore it was removed. Addition of a morpholine group was done aiming at occupying a similar site as observed in the crystal structure of x1187. A further addition of a cyclopropane (or methyl groups) was aimed at improving PK properties, as previously observed for other cysteine protease inhibitors(1). 1. https://journals. plos. org/plosntds/article?id=10. 1371/journal. pntd. 0003916.",,,x1086,,,,,,,FALSE,FALSE,2.43540936,0.17260274,2,,03/04/2020,,,-1,2,FALSE,7,6,1603,240,240,DOCKING,13.84361472,12.31541255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-NOV-649f4ed0-3,WIL-NOV-649f4ed0,N#CC1(NC(=O)c2ccccc2S(N)(=O)=O)CC1,,Wilian Cortopassi,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale (Second round): Previously, a non-covalent ligand was designed targeting the termini regions of Mpro (https://covid. postera. ai/covid/submissions/066c4001-b6a3-47b7-83a4-5e7933997959), which are important for dimerization and protease activity. We then identified a reactive cysteine (Cys300) in a nearby pocket by using the ICM (MolSoft LLC) cysteine reactivity predictor. This proposal consists on designing compounds that mimic interactions of fragments x1086 and x1187 and are able to form a covalent bond with Cys300. Methodology: The previously identified non-covalent binder of Mpro was modified by introducing a reactive nitrile group in its side chain. Then, this compound was docked to Mpro using the CovDock tool in Schrodinger, and selecting Cys300 as the reactive residue. Although most docking poses had an exposed sulfonamide group, we identified a conformation that was able to mimic interactions observed in the crystal structure of Mpro bound to x1086, i. e. a p-p interaction with Phe8 and hydrogen bond interactions with the backbone of Met6. The non-aromatic 5-membered ring of our previously designed compound was not making favorable interactions with its surrounding residues, and therefore it was removed. Addition of a morpholine group was done aiming at occupying a similar site as observed in the crystal structure of x1187. A further addition of a cyclopropane (or methyl groups) was aimed at improving PK properties, as previously observed for other cysteine protease inhibitors(1). 1. https://journals. plos. org/plosntds/article?id=10. 1371/journal. pntd. 0003916.",,,x1086,,,,,,,FALSE,FALSE,2.355164464,0.08551539,1,,03/04/2020,,,-1,2,FALSE,7,6,1603,240,240,DOCKING,13.84361472,12.31541255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-NOV-649f4ed0-4,WIL-NOV-649f4ed0,N#CCNC(=O)c1ccccc1S(N)(=O)=O,,Wilian Cortopassi,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale (Second round): Previously, a non-covalent ligand was designed targeting the termini regions of Mpro (https://covid. postera. ai/covid/submissions/066c4001-b6a3-47b7-83a4-5e7933997959), which are important for dimerization and protease activity. We then identified a reactive cysteine (Cys300) in a nearby pocket by using the ICM (MolSoft LLC) cysteine reactivity predictor. This proposal consists on designing compounds that mimic interactions of fragments x1086 and x1187 and are able to form a covalent bond with Cys300. Methodology: The previously identified non-covalent binder of Mpro was modified by introducing a reactive nitrile group in its side chain. Then, this compound was docked to Mpro using the CovDock tool in Schrodinger, and selecting Cys300 as the reactive residue. Although most docking poses had an exposed sulfonamide group, we identified a conformation that was able to mimic interactions observed in the crystal structure of Mpro bound to x1086, i. e. a p-p interaction with Phe8 and hydrogen bond interactions with the backbone of Met6. The non-aromatic 5-membered ring of our previously designed compound was not making favorable interactions with its surrounding residues, and therefore it was removed. Addition of a morpholine group was done aiming at occupying a similar site as observed in the crystal structure of x1187. A further addition of a cyclopropane (or methyl groups) was aimed at improving PK properties, as previously observed for other cysteine protease inhibitors(1). 1. https://journals. plos. org/plosntds/article?id=10. 1371/journal. pntd. 0003916.",,,x1086,,,,,,,FALSE,FALSE,2.140870837,0.08557813,1,,03/04/2020,,,-1,2,FALSE,7,6,1603,240,240,DOCKING,13.84361472,12.31541255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-NOV-649f4ed0-5,WIL-NOV-649f4ed0,CC(C)(C#N)NC(=O)c1cc(N2CCOCC2)ccc1S(N)(=O)=O,,Wilian Cortopassi,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale (Second round): Previously, a non-covalent ligand was designed targeting the termini regions of Mpro (https://covid. postera. ai/covid/submissions/066c4001-b6a3-47b7-83a4-5e7933997959), which are important for dimerization and protease activity. We then identified a reactive cysteine (Cys300) in a nearby pocket by using the ICM (MolSoft LLC) cysteine reactivity predictor. This proposal consists on designing compounds that mimic interactions of fragments x1086 and x1187 and are able to form a covalent bond with Cys300. Methodology: The previously identified non-covalent binder of Mpro was modified by introducing a reactive nitrile group in its side chain. Then, this compound was docked to Mpro using the CovDock tool in Schrodinger, and selecting Cys300 as the reactive residue. Although most docking poses had an exposed sulfonamide group, we identified a conformation that was able to mimic interactions observed in the crystal structure of Mpro bound to x1086, i. e. a p-p interaction with Phe8 and hydrogen bond interactions with the backbone of Met6. The non-aromatic 5-membered ring of our previously designed compound was not making favorable interactions with its surrounding residues, and therefore it was removed. Addition of a morpholine group was done aiming at occupying a similar site as observed in the crystal structure of x1187. A further addition of a cyclopropane (or methyl groups) was aimed at improving PK properties, as previously observed for other cysteine protease inhibitors(1). 1. https://journals. plos. org/plosntds/article?id=10. 1371/journal. pntd. 0003916.",,,x1086,,,,,,,FALSE,FALSE,2.601871384,0.17691892,2,,03/04/2020,,,-1,2,FALSE,7,6,1603,240,240,DOCKING,13.84361472,12.31541255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-NOV-649f4ed0-6,WIL-NOV-649f4ed0,CC(C)(C#N)NC(=O)c1ccccc1S(N)(=O)=O,,Wilian Cortopassi,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale (Second round): Previously, a non-covalent ligand was designed targeting the termini regions of Mpro (https://covid. postera. ai/covid/submissions/066c4001-b6a3-47b7-83a4-5e7933997959), which are important for dimerization and protease activity. We then identified a reactive cysteine (Cys300) in a nearby pocket by using the ICM (MolSoft LLC) cysteine reactivity predictor. This proposal consists on designing compounds that mimic interactions of fragments x1086 and x1187 and are able to form a covalent bond with Cys300. Methodology: The previously identified non-covalent binder of Mpro was modified by introducing a reactive nitrile group in its side chain. Then, this compound was docked to Mpro using the CovDock tool in Schrodinger, and selecting Cys300 as the reactive residue. Although most docking poses had an exposed sulfonamide group, we identified a conformation that was able to mimic interactions observed in the crystal structure of Mpro bound to x1086, i. e. a p-p interaction with Phe8 and hydrogen bond interactions with the backbone of Met6. The non-aromatic 5-membered ring of our previously designed compound was not making favorable interactions with its surrounding residues, and therefore it was removed. Addition of a morpholine group was done aiming at occupying a similar site as observed in the crystal structure of x1187. A further addition of a cyclopropane (or methyl groups) was aimed at improving PK properties, as previously observed for other cysteine protease inhibitors(1). 1. https://journals. plos. org/plosntds/article?id=10. 1371/journal. pntd. 0003916.",,,x1086,,,,,,,FALSE,FALSE,2.355676637,0.08584193,1,,03/04/2020,,,-1,2,FALSE,7,6,1603,240,240,DOCKING,13.84361472,12.31541255,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-1,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,1.961178116,0.07546001,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-2,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccc(F)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.027795449,0.076985024,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-3,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.021934667,0.07701945,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-4,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Br)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.082819156,0.07783495,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-5,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccc(I)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.204059257,0.08258309,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-6,DRV-DNY-ae159ed1,Cc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.005920796,0.0792393,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-7,DRV-DNY-ae159ed1,COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.00165004,0.076611474,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-8,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.157934878,0.07935417,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-9,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.20734257,0.07974105,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-10,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.146130127,0.07985399,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-11,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.102837063,0.07767734,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-12,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.173849673,0.07955289,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-13,DRV-DNY-ae159ed1,Nc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.128320796,0.07979669,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-14,DRV-DNY-ae159ed1,Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.190049673,0.07979309,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-15,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.198029485,0.077542625,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-16,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.192960385,0.07930927,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-17,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.235946825,0.07938966,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-18,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.084297593,0.07654237,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-19,DRV-DNY-ae159ed1,O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.096612869,0.077022724,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRV-DNY-ae159ed1-20,DRV-DNY-ae159ed1,Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1,,Vidya Desai,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural features seen of similar compounds exhibiting activity (By eye). I am working in the field of medicinal chemistry in search of potential drug targets for infectious diseases such as tuberculosis, cancer, microbial infections etc. First time trying to work try compounds for target to treat viral disease",,,x1249,,,,,,,FALSE,FALSE,2.186855979,0.080168776,0,,03/04/2020,,,-1,2,FALSE,54,20,315,48,48,DOCKING,11.63166667,11.66718333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-bc954fb0-1,INS-INS-bc954fb0,N#C[C@H]1Cc2cc(-c3sccc3C(=O)c3cccc(C(F)(F)F)c3)cc(N(C(=O)CCl)[C@H]3CCS(=O)(=O)C3)c2C1,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x1311,,,,,,,FALSE,FALSE,4.164501654,0.5182771,4,,03/04/2020,,,-1,2,FALSE,10,1,1455,221,221,MANUAL,11.42433251,10.58752867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-8dbfb37c-1,INS-INS-8dbfb37c,Cc1ccc2cc(-c3[nH]ccc3C(=O)c3ccc(C)c(Cl)c3)cc(N(C(=O)CCl)[C@H]3CCS(=O)(=O)C3)c2c1,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x1311,,,,,,,FALSE,FALSE,3.562250504,0.40571848,4,,03/04/2020,,,-1,2,FALSE,10,1,1455,221,221,MANUAL,11.42433251,10.58752867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-714f82db-1,INS-INS-714f82db,CCCC(=O)c1ccsc1-c1cc(-c2ccc3c(c2C(C)C)CCO3)cc(N(C(=O)CCl)[C@H]2CCS(=O)(=O)C2)c1,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x1311,,,,,,,FALSE,FALSE,3.807507887,0.41932258,5,,03/04/2020,,,-1,2,FALSE,10,1,1455,221,221,MANUAL,11.42433251,10.58752867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-7e24ab41-1,INS-INS-7e24ab41,CNC(=O)c1ccn2c(-n3nccc3-c3cc4c(c(N(C(=O)CCl)[C@H]5CCS(=O)(=O)C5)c3)C(=O)C(C)(C)C4)nnc2c1,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x1311,,,,,,,FALSE,FALSE,4.097934209,0.45586246,5,,03/04/2020,,,-1,2,FALSE,10,1,1455,221,221,MANUAL,11.42433251,10.58752867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-CSI-071a6f1c-1,SCO-CSI-071a6f1c,CC(=O)N1CCCC1COCC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Scott Walker,FALSE,FALSE,FALSE,FALSE,FALSE,Alternate non-covalent warhead based on piperazine sulfonamides (eg. x0771). Attempts to pick up Glu166 backbone H-bond (from eg x0678) while occupying adjacent small hydrophobic pocket. Accessible from simple building blocks. Orientation of proline stereocentre could be predictable from x-ray but probably better to synthesise racemate,,,"x0678,x0771",,,,,,,FALSE,FALSE,2.957436444,0.23412915,2,,03/04/2020,,,-1,2,FALSE,3,1,340,45,45,MANUAL_POSSIBLY,11.25812563,13.26239868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-1,WAR-XCH-72a8c209,N#Cc1ccc(NC(=O)CC2(c3cccc(Cl)c3)CCCCC2)nc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,3-aminopyridine-like,FALSE,FALSE,2.446266621,0.18336566,1,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-2,WAR-XCH-72a8c209,Cc1c(N)cncc1NC(=O)CC1(c2cccc(Cl)c2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,3-aminopyridine-like,FALSE,FALSE,2.585270088,0.20365988,1,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-3,WAR-XCH-72a8c209,COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.299665872,0.18736312,1,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-4,WAR-XCH-72a8c209,O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.122383943,0.08519342,1,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-5,WAR-XCH-72a8c209,O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1,OC1CCC(CC1)N(CC2CCCCC2)C3CCCN(C3)C(=O)C,Warren Thompson,TRUE,TRUE,TRUE,FALSE,TRUE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",x10728,x10728,x10728,Chloroacetamide,,,FALSE,FALSE,3.117923538,0.2222408,1,,03/04/2020,17/04/2020,24/06/2020,3,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-6,WAR-XCH-72a8c209,N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1,,Warren Thompson,TRUE,TRUE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.657984903,0.16016409,2,,03/04/2020,17/04/2020,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-7,WAR-XCH-72a8c209,O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.26936753,0.21933225,2,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-8,WAR-XCH-72a8c209,Cn1ccc2cccc(N(Cc3ccc(Cl)s3)c3cccc(S(N)(=O)=O)c3)c21,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.758778139,0.13174742,1,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-9,WAR-XCH-72a8c209,C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.188669692,0,0,,03/04/2020,17/04/2020,01/06/2020,3,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-10,WAR-XCH-72a8c209,C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1,,Warren Thompson,TRUE,TRUE,TRUE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.72252776,0,0,,03/04/2020,17/04/2020,24/06/2020,3,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-11,WAR-XCH-72a8c209,N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,2.708714653,0.16314471,2,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-12,WAR-XCH-72a8c209,NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.171173101,0.22483921,1,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-13,WAR-XCH-72a8c209,C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.547800039,0.32701635,3,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-72a8c209-14,WAR-XCH-72a8c209,C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Data combo of top 40 scoring docking compounds plus all covalent frags 2. BRICS algo to break down into synthetic frags (Size 8) 3. BRICS algo build frags 4. Filter rule of five 5. Filter using regression model trained on John's docking scores with predicted scores < 0. 5 passing 6. Filter comparing to submission list (Dated 31032020) 7. Made some adjustments to make less toxic by adding derivatives of the chloroacetoamide compounds as shared in the forum.",,,"x1418,x1458,x1478,x1493",,,,,,,FALSE,FALSE,3.059665848,0.26022857,3,,03/04/2020,,,-1,2,FALSE,236,14,470,79,79,DOCKING,6.112317073,12.41015244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-a68edfff-1,INS-INS-a68edfff,O=C(c1cccc(C(F)(F)F)c1)c1ccsc1-c1cc2c(c(N(C(=O)CCl)[C@H]3CCS(=O)(=O)C3)c1)C(=O)NC2,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained. Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x1311,,,,,,,FALSE,FALSE,3.767918385,0.33132604,3,,03/04/2020,,,-1,2,FALSE,10,2,5827,2408,,MANUAL_POSSIBLY,906.3060585,137.2559363,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-bc099708-1,JUA-UNI-bc099708,C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses. For the sake of computational time, this first series of compounds comes from the application of DUckCov only on the best scoring hits by rDock. Further proposals will be generated by applying the workflow also on a diverse selection of compounds with less strict filters All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.840603974,0,0,,03/04/2020,,01/09/2020,4,2,FALSE,19,5,1770,278,278,DOCKING,14.47192567,12.12770076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-bc099708-2,JUA-UNI-bc099708,C=CC(=O)NCc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cc1,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses. For the sake of computational time, this first series of compounds comes from the application of DUckCov only on the best scoring hits by rDock. Further proposals will be generated by applying the workflow also on a diverse selection of compounds with less strict filters All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,TRUE,TRUE,2.370309912,0,0,,03/04/2020,,01/09/2020,4,2,FALSE,19,5,1770,278,278,DOCKING,14.47192567,12.12770076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-bc099708-3,JUA-UNI-bc099708,C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses. For the sake of computational time, this first series of compounds comes from the application of DUckCov only on the best scoring hits by rDock. Further proposals will be generated by applying the workflow also on a diverse selection of compounds with less strict filters All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.683669229,0,0,,03/04/2020,,01/09/2020,4,2,FALSE,19,5,1770,278,278,DOCKING,14.47192567,12.12770076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-bc099708-4,JUA-UNI-bc099708,C=CC(=O)NCc1ccc(C(=O)N[C@H](CO)c2ccc(Br)c(F)c2)cc1,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses. For the sake of computational time, this first series of compounds comes from the application of DUckCov only on the best scoring hits by rDock. Further proposals will be generated by applying the workflow also on a diverse selection of compounds with less strict filters All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,TRUE,TRUE,2.69128833,0,0,,03/04/2020,,01/09/2020,4,2,FALSE,19,5,1770,278,278,DOCKING,14.47192567,12.12770076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-bc099708-5,JUA-UNI-bc099708,C=CC(=O)Nc1cc(C(=O)NC[C@H](Cc2ccccc2)c2ccccn2)ccc1O,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses. For the sake of computational time, this first series of compounds comes from the application of DUckCov only on the best scoring hits by rDock. Further proposals will be generated by applying the workflow also on a diverse selection of compounds with less strict filters All the compounds are from Enamine REAL acrylamide library",99.5,4.002176919,x1382,,,,,,,FALSE,FALSE,2.795316996,0.16096915,1,03/04/2020,03/04/2020,17/04/2020,01/09/2020,4,2,FALSE,19,5,1770,278,278,DOCKING,14.47192567,12.12770076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-68e9753a-1,INS-INS-68e9753a,Cc1cc(-c2cccc([C@@H]3c4cccc(C5CC(F)(F)C5)c4CN(C(=O)CCl)[C@@H]3c3cc(NC(N)=O)ncn3)c2)co1,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x1392,,,,,,,FALSE,FALSE,4.306899831,0.851824,,,03/04/2020,,,-1,2,FALSE,10,1,1455,221,221,MANUAL,11.42433251,10.58752867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-9a4863b0-1,INS-INS-9a4863b0,C[C@H](NC(=O)[C@@H]1[C@H](c2cccc3c2CN(C(=O)CCl)[C@@H](c2cc(NC(N)=O)ncn2)[C@H]3c2ccccc2)CC1(F)F)C(N)=O,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained. Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x1392,,,,,,,FALSE,FALSE,4.732278216,1,,,03/04/2020,,,-1,2,FALSE,10,2,5827,2408,,MANUAL_POSSIBLY,906.3060585,137.2559363,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, INS-INS-9c68b1a9-1,INS-INS-9c68b1a9,Cc1ccc2c(CN3C[C@@H](Cc4ccncn4)N(C(=O)CCl)C[C@H](n4c(C)nnc4C)C3)cc(C)cc2c1,,INSCoV,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REY, 5REN, 5RFG crystals were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0831,,,,,,,FALSE,FALSE,3.819744884,0.7589644,,,03/04/2020,,,-1,2,FALSE,10,1,1455,221,221,MANUAL,11.42433251,10.58752867,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RHY-UNK-4b26e9be-1,RHY-UNK-4b26e9be,NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1,,Rhys Edwards,FALSE,FALSE,FALSE,FALSE,FALSE,"Only found this 24 hours ago, was a bit of a rush to make anything good. Didn't really follow the fragment suggestions too closely but got decent docking scores. X1358 X1351.",,,"x1351,x1358",,,,,,,FALSE,FALSE,2.097599114,0.38255295,,,03/04/2020,,,-1,2,FALSE,2,2,180,32,32,DOCKING,3.32875,7.5865625,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RHY-UNK-4b26e9be-2,RHY-UNK-4b26e9be,NCc1ccc(C(O)NC2CCC(C(=O)O)CC2)c(O)c1,,Rhys Edwards,FALSE,FALSE,FALSE,FALSE,FALSE,"Only found this 24 hours ago, was a bit of a rush to make anything good. Didn't really follow the fragment suggestions too closely but got decent docking scores. X1358 X1351.",,,"x1351,x1358",,,,,,,FALSE,FALSE,3.076278787,0.638174,,,03/04/2020,,,-1,2,FALSE,2,2,180,32,32,DOCKING,3.32875,7.5865625,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SCO-CSI-e56d7cb6-1,SCO-CSI-e56d7cb6,O=C(COCC1CCCN1CC(=O)N1CCOCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Scott Walker,FALSE,FALSE,FALSE,FALSE,FALSE,Attempts to bridge sites revealed x0771 and x1093 by eye. Alternate warhead - could possibly use oxime too. Readily accessible starting materials. Stereocentre may be best as racemate for screening purposes. Related to another submission - may be accessible from common intermediate,,,"x0771,x1093",,,,,,,FALSE,FALSE,3.120112309,0.25236002,2,,03/04/2020,,,-1,2,FALSE,3,1,284,42,42,DOCKING,9.111365854,11.74565902,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-cc800c76-1,VOL-CHA-cc800c76,CC(=O)NS(=O)(=O)c1ccc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)cc1,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"A rational structure-based approach to select screening compounds was investigated. Therefore, similar binding sites for COVID-19 main protease were searched (using ProBis), and the active compounds for the similar proteins were collected from ChEMBL. Furthermore, due to time-constraints, the focused library was filtered to keep the compounds having some resemblance with the 22 non-covalent fragments (using MCS). A representative set of three structures, Mpro-x0387, Mpro-x0946, Mpro-x0967, were then chosen to run multiple dockings with the filtered library using the docking program smina. Based on the docking scores, tox criteria (trying to avoid respiratory toxicity using estimations from eMolTox webserver) and after visual inspection these compounds were selected. ChEMBL IDs: CHEMBL3937948, CHEMBL2059095, CHEMBL3690047, CHEMBL1684519 Note that similar molecules are available in Enamine REAL, such a selection could be added here later (time restriction for now). More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,"x0387,x0946,x0947",,,,,,,FALSE,FALSE,2.854311661,0.28760955,4,,03/04/2020,,,-1,2,FALSE,9,4,1128,155,155,DOCKING,13.51091421,12.22019761,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-cc800c76-2,VOL-CHA-cc800c76,CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"A rational structure-based approach to select screening compounds was investigated. Therefore, similar binding sites for COVID-19 main protease were searched (using ProBis), and the active compounds for the similar proteins were collected from ChEMBL. Furthermore, due to time-constraints, the focused library was filtered to keep the compounds having some resemblance with the 22 non-covalent fragments (using MCS). A representative set of three structures, Mpro-x0387, Mpro-x0946, Mpro-x0967, were then chosen to run multiple dockings with the filtered library using the docking program smina. Based on the docking scores, tox criteria (trying to avoid respiratory toxicity using estimations from eMolTox webserver) and after visual inspection these compounds were selected. ChEMBL IDs: CHEMBL3937948, CHEMBL2059095, CHEMBL3690047, CHEMBL1684519 Note that similar molecules are available in Enamine REAL, such a selection could be added here later (time restriction for now). More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,"x0387,x0946,x0947",,,,,,,FALSE,FALSE,3.556294225,0.35898006,4,,03/04/2020,,,-1,2,FALSE,9,4,1128,155,155,DOCKING,13.51091421,12.22019761,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-cc800c76-3,VOL-CHA-cc800c76,O=C(Nc1ccc(F)c(F)c1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"A rational structure-based approach to select screening compounds was investigated. Therefore, similar binding sites for COVID-19 main protease were searched (using ProBis), and the active compounds for the similar proteins were collected from ChEMBL. Furthermore, due to time-constraints, the focused library was filtered to keep the compounds having some resemblance with the 22 non-covalent fragments (using MCS). A representative set of three structures, Mpro-x0387, Mpro-x0946, Mpro-x0967, were then chosen to run multiple dockings with the filtered library using the docking program smina. Based on the docking scores, tox criteria (trying to avoid respiratory toxicity using estimations from eMolTox webserver) and after visual inspection these compounds were selected. ChEMBL IDs: CHEMBL3937948, CHEMBL2059095, CHEMBL3690047, CHEMBL1684519 Note that similar molecules are available in Enamine REAL, such a selection could be added here later (time restriction for now). More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,"x0387,x0946,x0947",,,,,,,FALSE,FALSE,2.892410772,0.25513265,2,,03/04/2020,,,-1,2,FALSE,9,4,1128,155,155,DOCKING,13.51091421,12.22019761,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOL-CHA-cc800c76-4,VOL-CHA-cc800c76,Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5cccc(F)c5)cc34)[nH]c2c1,,Volkamer Lab,FALSE,FALSE,FALSE,FALSE,FALSE,"A rational structure-based approach to select screening compounds was investigated. Therefore, similar binding sites for COVID-19 main protease were searched (using ProBis), and the active compounds for the similar proteins were collected from ChEMBL. Furthermore, due to time-constraints, the focused library was filtered to keep the compounds having some resemblance with the 22 non-covalent fragments (using MCS). A representative set of three structures, Mpro-x0387, Mpro-x0946, Mpro-x0967, were then chosen to run multiple dockings with the filtered library using the docking program smina. Based on the docking scores, tox criteria (trying to avoid respiratory toxicity using estimations from eMolTox webserver) and after visual inspection these compounds were selected. ChEMBL IDs: CHEMBL3937948, CHEMBL2059095, CHEMBL3690047, CHEMBL1684519 Note that similar molecules are available in Enamine REAL, such a selection could be added here later (time restriction for now). More information - and more compounds if needed - can be found in our github repo: https://github. com/volkamerlab/covid19-SBapproach.",,,"x0387,x0946,x0947",,,,,,,FALSE,FALSE,2.482474748,0.13039976,1,,03/04/2020,,,-1,2,FALSE,9,4,1128,155,155,DOCKING,13.51091421,12.22019761,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-1,KUS-THE-322b9b63,Cc1n[nH]c(C(=O)N2CCC3CN(Cc4nnsc4Cl)CC32)c1O,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.932509745,0.29379502,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-2,KUS-THE-322b9b63,O=C1CCC(c2nnc(N3CCCC3)n2CCNC(=O)c2cccs2)N1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.210720415,0.2169911,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-3,KUS-THE-322b9b63,Cn1cc(C2CN(C(=O)c3cscn3)CC2NC2CCNC2=O)cn1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,4.05021507,0.32384753,2,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-4,KUS-THE-322b9b63,CC1CCN(C(=O)c2cc[nH]n2)C(CNc2nc(C3CCC3)ns2)C1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.930615281,0.28950787,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-5,KUS-THE-322b9b63,Cc1nc(CCn2c(C3CCC(=O)N3)nnc2N2CCOC(C)(C)C2)n[nH]1,,Kusuri Murakumo,FALSE,TRUE,TRUE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.797207055,0.3213875,3,,03/04/2020,29/04/2020,01/06/2020,3,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-6,KUS-THE-322b9b63,OC1(Cn2c(-c3cc(Br)c[nH]3)nnc2N2CCCC2)CCCCCC1,,Kusuri Murakumo,FALSE,TRUE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.020762722,0.1465073,1,,03/04/2020,29/04/2020,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-7,KUS-THE-322b9b63,O=C1CN(c2nnc(C3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1,,Kusuri Murakumo,FALSE,TRUE,TRUE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.621165791,0,0,,03/04/2020,29/04/2020,01/06/2020,3,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-8,KUS-THE-322b9b63,Cn1cc(Nc2nnc(C3CCC(=O)N3)n2CCN2CCCC(C)(C)C2)cn1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.676546385,0.2266748,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-9,KUS-THE-322b9b63,Cc1cc(CC2CN(Cc3ccc(C#CC(C)(C)O)s3)CC2O)on1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.824832534,0.36011803,3,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-10,KUS-THE-322b9b63,O=C(c1cc[nH]n1)N1CC(NCc2noc(C3CC3)n2)C(C(F)(F)F)C1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,4.098143851,0.2877853,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-11,KUS-THE-322b9b63,O=C(Cc1cccc(F)c1)NCCn1c(C2CCC(=O)N2)nnc1N1CCSCC1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.337323523,0.2667485,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-12,KUS-THE-322b9b63,CCSc1cc(Cn2c(C3CCC(=O)N3)nnc2N2CCC(C(N)=O)CC2)ccn1,,Kusuri Murakumo,FALSE,TRUE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.457093919,0.39969227,4,,03/04/2020,29/04/2020,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-13,KUS-THE-322b9b63,CC(C)N1CCC(O)(Cn2c(-c3ccc[nH]3)nnc2N(C)Cc2cnn(C)c2)CC1,,Kusuri Murakumo,FALSE,TRUE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.349965797,0.2970564,4,,03/04/2020,29/04/2020,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-14,KUS-THE-322b9b63,CC(C)(Cn1c(C2CCC(=O)N2)nnc1N1CCCC(C(N)=O)C1)c1ccccc1F,,Kusuri Murakumo,FALSE,TRUE,TRUE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.707609526,0.37057754,3,,03/04/2020,29/04/2020,01/06/2020,3,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-15,KUS-THE-322b9b63,CC(=O)N1CCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2c(C)cccc2C)CC1,,Kusuri Murakumo,FALSE,TRUE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,3-aminopyridine-like,TRUE,TRUE,3.154215583,0.20933048,1,,03/04/2020,29/04/2020,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-16,KUS-THE-322b9b63,NC(=O)C1CCN(c2nnc(C3CCC(=O)N3)n2CCc2cc(F)cc(F)c2)CC1,,Kusuri Murakumo,FALSE,TRUE,TRUE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.296976561,0,0,,03/04/2020,29/04/2020,01/06/2020,3,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-17,KUS-THE-322b9b63,O=C1CN(c2nnc(C3CCC(=O)N3)n2CCc2ccsc2)CCN1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.526996878,0.32742456,2,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-18,KUS-THE-322b9b63,CC1CN(C(=O)c2n[nH]c3c2CCC3)CC1NCc1nnsc1Cl,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.854247518,0.24188074,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-19,KUS-THE-322b9b63,Cc1cc(NC2CCCCC2NC(=O)C2CCC(=O)NC2)n2ncnc2n1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.760969382,0.31629577,1,,03/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-20,KUS-THE-322b9b63,O=S(=O)(NC1CCCCCC1)c1ccsc1-c1nc(C2CCCN2)no1,,Kusuri Murakumo,FALSE,TRUE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.247587621,0.3081146,2,,03/04/2020,29/04/2020,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-21,KUS-THE-322b9b63,Cc1nc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)sc1C,,Kusuri Murakumo,FALSE,TRUE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.642030273,0.31886828,3,,04/04/2020,29/04/2020,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-22,KUS-THE-322b9b63,Cc1nnc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)s1,,Kusuri Murakumo,FALSE,TRUE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,TRUE,TRUE,3.677544692,0.31896055,3,,04/04/2020,29/04/2020,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-23,KUS-THE-322b9b63,O=C1CCC(c2nnc(N3CCC(CO)CC3)n2CCSc2ccccc2)N1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,3.263997107,0.34263536,3,,04/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-24,KUS-THE-322b9b63,O=C1CCCCCN1CCCn1c(-c2ccc[nH]2)nnc1N1CCC(CO)CC1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,,FALSE,FALSE,2.875275057,0.29263297,3,,04/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KUS-THE-322b9b63-25,KUS-THE-322b9b63,CC1CCCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2ccc(F)cc2)CC1,,Kusuri Murakumo,FALSE,FALSE,FALSE,FALSE,FALSE,"The binding poses of x0072, x0161, x0195, x0434, and x1458 were chosen and merged to construct a pharmacophore template using Molegro Virtual Docker (MVD). Compounds were screened from Enamine REAL database by template docking using MVD. The final list of 25 compounds was selected according to several types of scoring functions All these compounds are derived from the Enamine REAL database, so their availability is high. The submissions so far include a lot of amides/sulfonyls. So I avoided those structures as much as possible except tertiary amides and lactams, to improve the chemical diversity, membrane permeability and biostability. You can incorporate covalent warheads after finding hits. Compound list: REALPV-000051523242, ClC=1SN=NC=1CN(C2)CC3C2CCN3C(=O)C=4NN=C(C)C=4O REALPV-002045824567, O=C(N1)CCC1C2=NN=C(N3CCCC3)N2CCNC(=O)C=4SC=CC=4 REALPV-000075146668, O=C(C1=CSC=N1)N(C2)CC(C3=CN(N=C3)C)C2NC4CCNC4=O REALPV-000006496640, O=C(C=1C=CNN=1)N2CCC(C)CC2CNC(=N3)SN=C3C4CCC4 REALPV-002012910222, O=C(N1)CCC1C2=NN=C(N3CCOC(C)(C3)C)N2CCC4=NNC(C)=N4 REALPV-002045938854, BrC(C=1)=CNC=1C2=NN=C(N3CCCC3)N2CC4(O)CCCCCC4 REALPV-002045866855, ClC(=C1)C=NN1CCN2C(C3CCC(N3)=O)=NN=C2N4CCNC(=O)C4 REALPV-002034954482, O=C(N1)CCC1C2=NN=C(NC3=CN(N=C3)C)N2CCN4CC(C)(C)CCC4 MOLPORT046-524-365, OC(C)(C)C#CC(S1)=CC=C1CN(C2)CC(O)C2CC=3ON=C(C)C=3 REALPV-000098404655, FC(F)(F)C1CN(C(C=2C=CNN=2)=O)CC1NCC(N=3)=NOC=3C4CC4 REALPV-002045727683, FC(=C1)C=CC=C1CC(=O)NCCN2C(C3CCC(N3)=O)=NN=C2N4CCSCC4 REALPV-002032287891, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)C(=O)N)N2CC(C=4)=CC=NC=4SCC REALPV-002006901178, OC1(CCN(CC1)C(C)C)CN2C(C3=CC=CN3)=NN=C2N(C)CC4=CN(C)N=C4 REALPV-002004216588, FC1=CC=CC=C1C(C)(C)CN2C(C3CCC(N3)=O)=NN=C2N(C4)CCCC4C(N)=O REALPV-002002816146, O=C(C)N(CC1)CCN1C2=NN=C(C3CCC(N3)=O)N2CC(=O)NC=4C(C)=CC=CC=4C REALPV-002045639389, FC(C=1)=CC(F)=CC=1CCN2C(C3CCC(N3)=O)=NN=C2N4CCC(C(=O)N)CC4 REALPV-002045866790, O=C(C1)NCCN1C2=NN=C(C3CCC(N3)=O)N2CCC4=CSC=C4 REALPV-000061775807, ClC=1SN=NC=1CNC(C2)C(C)CN2C(=O)C=3C=4CCCC=4NN=3 REALPV-000005281048, O=C(C1CCC(NC1)=O)NC2CCCCC2NC=3N4N=CN=C4N=C(C)C=3 REALZ2442610555, O=S(=O)(NC1CCCCCC1)C=2C=CSC=2C(=N3)ON=C3C4NCCC4 REALPV-002009376810, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=C(C)N=4 REALPV-002013544673, O=C(N1)CCC1C2=NN=C(N3CCNC(C3)=O)N2CC=4SC(C)=NN=4 REALPV-002045821025, O=C(N1)CCC1C2=NN=C(N3CCC(CC3)CO)N2CCSC=4C=CC=CC=4 REALPV-002045832122, O=C1CCCCCN1CCCN2C(C3=CC=CN3)=NN=C2N(CC4)CCC4CO REALPV-002014815907, FC(=CC=1)C=CC=1NC(=O)CN2C(C3CCC(N3)=O)=NN=C2N4CCC(C)CCC4",,,"x0072,x0161,x0195,x0434,x1458",,,,,,3-aminopyridine-like,FALSE,FALSE,3.305459992,0.35718146,3,,04/04/2020,,,-1,2,FALSE,25,25,2552,486,486,DOCKING,28.47033613,21.99715546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-1,SEL-UNI-cd366922,Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1,,Selena Mark,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.912170316,0.35718706,3,,04/04/2020,,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-2,SEL-UNI-cd366922,CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1,,Selena Mark,FALSE,TRUE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.6392402,0.15994596,1,,04/04/2020,17/04/2020,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-3,SEL-UNI-cd366922,NS(=O)(=O)C1CCC2CCc3cc(C(=O)NNC(=O)CCl)sc3C2C1,,Selena Mark,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,,FALSE,FALSE,4.013482796,0.9250189,,,04/04/2020,,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-4,SEL-UNI-cd366922,CCNc1ncc(C)cc1C1CC(=O)N(c2cnccc2C)C2C1OC(N[S](=O)=O)CN2C(=O)CCl,,Selena Mark,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,,FALSE,FALSE,4.880240654,1,,,04/04/2020,,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-5,SEL-UNI-cd366922,O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1,,Selena Mark,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.871389387,0.25598156,2,,04/04/2020,,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-6,SEL-UNI-cd366922,CCNc1ccccc1CN1CCN(C(=O)CCl)CC1,,Selena Mark,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.03744535,0.08677313,1,,04/04/2020,,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-7,SEL-UNI-cd366922,NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1,,Selena Mark,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.134274753,0.18705241,1,,04/04/2020,,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-8,SEL-UNI-cd366922,CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1,,Selena Mark,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.796388899,0.6401193,,,04/04/2020,,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-cd366922-9,SEL-UNI-cd366922,Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1,,Selena Mark,FALSE,TRUE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. Seven of the compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 fragments used: x0692 x0705 x0991 x1418 x0072 x0705 x0104 x0161 x0305 x0387 x0708 x0195 x0759 x0107 x0072 x0305",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.750887623,0.20264432,1,,04/04/2020,17/04/2020,,-1,2,FALSE,9,9,444,63,63,MANUAL,13.57727273,14.84299697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-49ab05bd-1,SEL-UNI-49ab05bd,Nc1cncc(NC(=O)c2ccc(N3CCC(CN(C(=O)CCl)C4C=CS(=O)(=O)C4)OCN3C(=O)CCl)cn2)c1,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995",,,x0749,,,,,,,FALSE,FALSE,4.451643587,0.8173889,,,04/04/2020,,,-1,2,FALSE,13,7,361,51,51,MANUAL,13.46259259,14.04032963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-49ab05bd-2,SEL-UNI-49ab05bd,O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995",,,x0749,,,,,,,FALSE,FALSE,4.294403351,0.36206365,3,,04/04/2020,,,-1,2,FALSE,13,7,361,51,51,MANUAL,13.46259259,14.04032963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-49ab05bd-3,SEL-UNI-49ab05bd,Cc1c(N)cncc1NC(=O)CC(c1ccsc1)C1C=C(N(C(=O)CCl)C2C=CS(=O)(=O)C2)C=CN1C(=O)CCl,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995",,,x0749,,,,,,,FALSE,FALSE,4.876681692,0.8581389,,,04/04/2020,,,-1,2,FALSE,13,7,361,51,51,MANUAL,13.46259259,14.04032963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-49ab05bd-4,SEL-UNI-49ab05bd,C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995",,,x0749,,,,,,,FALSE,FALSE,3.611351307,0.26643497,3,,04/04/2020,,,-1,2,FALSE,13,7,361,51,51,MANUAL,13.46259259,14.04032963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-49ab05bd-5,SEL-UNI-49ab05bd,C#Cc1ncnc2c1N=C(C1CN(C(=O)CCl)CCN1[S](=O)=O)[N]2,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995",,,x0749,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.671876862,0.79082733,,,04/04/2020,,,-1,2,FALSE,13,7,361,51,51,MANUAL,13.46259259,14.04032963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-49ab05bd-6,SEL-UNI-49ab05bd,C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995",,,x0749,,,,,,,FALSE,FALSE,3.885026374,0.40723437,3,,04/04/2020,,,-1,2,FALSE,13,7,361,51,51,MANUAL,13.46259259,14.04032963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEL-UNI-49ab05bd-7,SEL-UNI-49ab05bd,C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)CN1C=C(N)C=NC1,,Selena and Mark University of Leeds,FALSE,FALSE,FALSE,FALSE,FALSE,"These are each based on a covalent fragment, retaining the chloroacetemide group modelled as linking to Cys145, and elaborated by copying groups from non-covalent fragments bound at adjacent positions. The compounds have a second reactive group (cloroacetemide or ethynylpurine) modelled to approach Cys44 x1375 x1077 x0107 x0995 x0387 x0749 x0967 x0995",,,x0749,,,,,,,FALSE,FALSE,4.319594315,0.9065045,,,04/04/2020,,,-1,2,FALSE,13,7,361,51,51,MANUAL,13.46259259,14.04032963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-UNK-03d90bbc-1,FAB-UNK-03d90bbc,N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1,,Fabian Rauscher,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragment merging X_0689, X_1249. GA denovo with constant portions of both fragments. Max atoms: 50. Generated compounds scored by crude docking with fixed fragment poses. Merge by GA-based de novo algorithm keeping portions of each fragment fixed. GA-driven merge of fragments with portions kept constant test submission",,,"x0689,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.468996386,0.31414866,2,,04/04/2020,17/04/2020,,-1,2,FALSE,9,3,655,267,267,MANUAL_POSSIBLY,94.59355212,31.29745598,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-UNK-7ad5ab26-2,FAB-UNK-7ad5ab26,N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1,,Fabian Rauscher,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merging X_0689, X_1249. GA denovo with constant portions of both fragments. Max atoms: 50. Generated compounds scored by crude docking with fixed fragment poses",,,"x0689,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.388189647,0.16900751,2,,04/04/2020,,,-1,2,FALSE,9,2,172,25,25,DOCKING,5.651346154,13.75642308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-UNK-7ad5ab26-3,FAB-UNK-7ad5ab26,N#Cc1ccc(/C=C(/N2CCN(C(=O)CCl)CC2)N2C=CC(=O)CC2=O)cc1,,Fabian Rauscher,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment merging X_0689, X_1249. GA denovo with constant portions of both fragments. Max atoms: 50. Generated compounds scored by crude docking with fixed fragment poses",,,"x0689,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.164547564,0.6542483,,,04/04/2020,,,-1,2,FALSE,9,2,172,25,25,DOCKING,5.651346154,13.75642308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-1,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2CCNS(=O)(=O)c2ccccc2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,2.425803253,0.17359851,2,,04/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-2,HUB-UNK-9845d277,O=c1cccc(-c2ccccc2CCNS(=O)(=O)c2ccccc2)[nH]1,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,2.158837775,0.1313201,1,,04/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-3,HUB-UNK-9845d277,O=C(Nc1cccnc1)Nc1ccccc1-c1cccc(=O)[nH]1,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,3-aminopyridine-like,FALSE,FALSE,2.154079842,0.084622376,1,,04/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-4,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2NC(=O)Nc2cccnc2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,3-aminopyridine-like,FALSE,FALSE,2.405944552,0.17270288,2,,04/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-5,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2CCC(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.747887205,0.5403915,4,,04/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-6,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2CC(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.734423316,0.54382336,4,,04/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-7,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CCC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)c2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.698561475,0.5527111,4,,04/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-8,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)c2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.682108135,0.5723546,4,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-9,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CCC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.934309155,0.600659,5,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-10,HUB-UNK-9845d277,O=C(CCc1cccc(-c2cccc(=O)[nH]2)c1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.675942574,0.5295166,4,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-11,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CC(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.909649795,0.58683515,4,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-12,HUB-UNK-9845d277,O=C(Cc1cccc(-c2cccc(=O)[nH]2)c1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,3.654448309,0.49198467,3,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-13,HUB-UNK-9845d277,O=c1cccc(-c2c(F)cccc2CCNS(=O)(=O)c2ccccc2)[nH]1,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,2.312939469,0.14952654,1,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-14,HUB-UNK-9845d277,O=C(Nc1cccnc1)Nc1cccc(F)c1-c1cccc(=O)[nH]1,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,3-aminopyridine-like,FALSE,FALSE,2.341270931,0.16060145,2,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-15,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2c(F)cccc2CCNS(=O)(=O)c2ccccc2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,,FALSE,FALSE,2.554870781,0.17780973,2,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUB-UNK-9845d277-16,HUB-UNK-9845d277,CC(C)(C)OC(=O)Nc1ccc(-c2c(F)cccc2NC(=O)Nc2cccnc2)[nH]c1=O,,Huber Simon,FALSE,FALSE,FALSE,FALSE,FALSE,"Using the crystollagraphic data published by Hilgenfeld et al. (Science 2020), we derived these structures. Thereby, we focused on derivatives with a good synthetic accessibility. Maintaining the pyridinone-moiety, we tried to mimic the binding modes of fragments 0072, 0434, 0678, 0692 and 0770 as well as inhibitor 13b (pdb: 6y2g). The central aromatic ring might be well positioned in the hydrophobic S2 pocket-connecting the residues that address p1 and p3. The structures putativley combine the key interactions of the above mentioned fragments in a single molecule",,,"x0072,x0434,x0678,x0692,x0770",,,,,,3-aminopyridine-like,FALSE,FALSE,2.559410489,0.17447396,2,,05/04/2020,,,-1,2,FALSE,16,16,578,86,86,MANUAL_POSSIBLY,11.07862069,12.70443563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-FAC-8471e121-1,LAU-FAC-8471e121,CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O,,Laura Posada,FALSE,FALSE,FALSE,FALSE,FALSE,docking.,,,"x0395,x0678",,,,,,,FALSE,FALSE,3.182902428,0.40583846,3,,05/04/2020,,,-1,2,FALSE,2,1,10,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-0b2b845a-1,BOG-INS-0b2b845a,CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCN(C)CC1,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecules, ligands from 5REL crystal were used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.558951937,0.4179864,4,,05/04/2020,,,-1,2,FALSE,13,1,1442,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-bdba9cfb-1,BOG-INS-bdba9cfb,CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCOCC1,,Bogdan Zagribelnyy,FALSE,TRUE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5REL crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.553312174,0.35073313,3,,05/04/2020,17/04/2020,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-15b226b5-1,BOG-INS-15b226b5,N[C@H]1C[C@@H]1c1cnc2c(CN3CCN(C(=O)CCl)C4(CC4)C3)cccc2c1,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5REL crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.100318381,0.33204594,3,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-01af3fef-1,BOG-INS-01af3fef,C[C@@H]1CN(Cc2cccc3cc([C@H]4C[C@@H]4N)c(N4CCN(C)CC4)nc23)CCN1C(=O)CCl,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5REL crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.762085897,0.506914,3,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-29936cf2-1,BOG-INS-29936cf2,O=C(CCl)N1CCN(C2(c3cc(C#Cc4ccc(F)cc4O)c4ccccn34)CC2)[C@H]2CC21,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5REL crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.21995018,0.7756742,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-6c21c533-1,BOG-INS-6c21c533,O=C(CCl)N1CCN(C2(c3cc(C#Cc4ccc(F)cc4O)c4ccc(F)cn34)CC2)[C@H]2CC21,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5REL crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.300639368,0.81003594,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-699b5a3a-1,BOG-INS-699b5a3a,O=C(CCl)N1CCN(C2(c3cc(C#Cc4ccc(F)cc4O)c4ccccn34)CC2)CC1,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5REL crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.250579494,0.6822887,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-84cddf90-1,BOG-INS-84cddf90,Cc1ccc2c(C#Cc3ccc(F)cc3O)cc(CN3CCN(C(=O)CCl)CC3)n2c1,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5REL crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.955619263,0.56657606,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-d6bb07dc-1,BOG-INS-d6bb07dc,O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CC[C@@H]3Cc2cc(O)cc(F)c2)C1,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5RER crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0759,,,,,,,FALSE,FALSE,3.698417053,0.7565087,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-8ebd826b-1,BOG-INS-8ebd826b,O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CO[C@@H]3Cc2cc(O)cc(F)c2)C1,,Bogdan Zagribelnyy,FALSE,TRUE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5RER crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0759,,,,,,,FALSE,FALSE,3.872966396,0.8082215,,,05/04/2020,17/04/2020,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-da52c1c2-1,BOG-INS-da52c1c2,CN1C(=O)[C@H](Cc2cc(O)cc(F)c2)c2cc(F)cc([C@@H]3CN(C(=O)CCl)CCO3)c21,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5RER crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0759,,,,,,,FALSE,FALSE,3.84523528,0.8518309,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-16021dc0-1,BOG-INS-16021dc0,C[C@@H](N)C(=O)[C@H]1Cc2c(ccc(F)c2-c2cc(F)ccc2[C@@H]2CN(C(=O)CCl)CCO2)N(C)C1,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5RER crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0759,,,,,,,FALSE,FALSE,4.08602766,0.88387704,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOG-INS-177e97e6-1,BOG-INS-177e97e6,Cc1cc([C@@H]2CN(C(=O)CCl)CCO2)c(-c2c(F)ccc3c2C[C@@H](C(=O)[C@H]2C[C@@H]2O)N(C)C3)cc1F,,Bogdan Zagribelnyy,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular modeling was performed using the Quantum-Based Structure Builder (QSB) module. This module consists of two functional parts. The first provides pharmacophore-based mapping of targeted cavity by molecular fragments (probes) with their further minimization. The second subprogram provides step-by-step linking of building blocks to the probes, taking into account the protein environment. Since ligands of crystal structures acted as initial probes in current experiment, only the second part of QSB module was used. As starting molecule, ligand from 5RER crystal was used. Model was built based on protein structure from 6LU7 crystal. Libraries of building blocks were obtained by fragmentation of molecules from Enamine 10K diverse collection with BRICS algorithm. Five stages of structure building have been completed. In the first two stages, libraries of larger fragments (linkers) were used in order to extend the scaffold structure. At each of these two consecutive steps, the top 20 structures were selected by the module based on calculated energy values and then the top 5 of them were selected for further calculations based on expert evaluation. The next 3 stages were aimed at linking small functional groups and were performed automatically. During the first two stages the 5 best structures were automatically selected for the next step. At the final step, the 20 best structures in terms of energy were retained",,,x0759,,,,,,,FALSE,FALSE,4.424435857,0.9365978,,,05/04/2020,,,-1,2,FALSE,13,1,1439,219,219,MANUAL,11.50060606,10.49207576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-UNK-2931f40a-1,FAB-UNK-2931f40a,N#Cc1ccc(C2=NCc3[nH]cnc3C(N3CCN(C(=O)CCl)CC3)C2)cc1,,Fabian Rauscher,FALSE,FALSE,FALSE,FALSE,FALSE,Docking guided merge of covalent and non covalent fragment with n_rot < 6 and n_atoms < 50,,,"x0689,x1249",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.503114034,0.3946672,3,,05/04/2020,,,-1,2,FALSE,9,1,92,15,15,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-589039f7-1,PAU-UNI-589039f7,Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(F)cc1)N(CCCO)C3=O,,Paula Andrea Mojica Jiménez,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure Based Drug Design (SBDD) A rational design based on target was used, taking as reference SARS-CoV-2 main protease chain A (PDB: 6YB7) and because it presents structural similarity (98. 69 %) and identity (96. 08 %) with The octameric SARS-CoV main protease chain A (PDB:3IWM), using Smith-Waterman Sequence Alignment method; the last protein (chain A) was used to generate a pharmacophoric model and inhibit the protein-protein interaction of the protease, as screening criteria: one molecule per conformation, one hit per molecule and rotary bonds (0-6), 4 molecules were obtained from which, the Pipeline was developed, taking into account PAINS, Druglikeness (Lipinski, Veber, Egan, Ghose and Muegge) and structural alerts BRENKS, The level of toxicity was also taken into account, with criteria such as carcinogenicity, Human either-a-go-go inhibition and Ames mutagenesis, as well as the synthetic feasibility of the molecules. One molecule was discarded for not meeting Druglikeness criteria and binding to the hERG receptor, the other three molecules were identified as bioisosters. The programs Pocketquery, ZincPharmer, AdmetSAR and SwissADME, which are freesoftware, were used The research was carried out jointly by Harold Mateo Mojica Urrego (GESACH: Group of studies in synthesis and applications of heterocyclic compounds) and Paula Andrea Mojica Jimenez (Research group in Natural Products in the area of computational chemistry). Affiliated to the National University of Colombia, Science Faculty, Pharmacy Department. Structure Based Drug Design (SBDD) A rational design based on target was used, taking as reference SARS-CoV-2 main protease chain A (PDB: 6YB7) and because it presents structural similarity (98. 69 %) and identity (96. 08 %) with The octameric SARS-CoV main protease chain A (PDB:3IWM), using Smith-Waterman Sequence Alignment method; the last protein (chain A) was used to generate a pharmacophoric model and inhibit the protein-protein interaction of the protease, as screening criteria: one molecule per conformation, one hit per molecule and rotary bonds (0-6), 4 molecules were obtained from which, the Pipeline was developed, taking into account PAINS, Druglikeness (Lipinski, Veber, Egan, Ghose and Muegge) and structural alerts BRENKS, The level of toxicity was also taken into account, with criteria such as carcinogenicity, Human either-a-go-go inhibition and Ames mutagenesis, as well as the synthetic feasibility of the molecules. One molecule was discarded for not meeting Druglikeness criteria and binding to the hERG receptor, the other three molecules were identified as bioisosters. The programs Pocketquery, ZincPharmer, AdmetSAR and SwissADME, which are freesoftware, were used The research was carried out jointly by Harold Mateo Mojica Urrego (GESACH: Group of studies in synthesis and applications of heterocyclic compounds) and Paula Andrea Mojica Jimenez (Research group in Natural Products in the area of computational chemistry). Affiliated to the National University of Colombia, Science Faculty, Pharmacy Department",,,x0978,,,,,,,TRUE,TRUE,2.814454403,0.1530207,0,,05/04/2020,,,-1,2,FALSE,6,6,6187,2532,,MANUAL_POSSIBLY,948.794,142.3276383,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-589039f7-2,PAU-UNI-589039f7,Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Cl)cc1)N(CCCO)C3=O,,Paula Andrea Mojica Jiménez,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure Based Drug Design (SBDD) A rational design based on target was used, taking as reference SARS-CoV-2 main protease chain A (PDB: 6YB7) and because it presents structural similarity (98. 69 %) and identity (96. 08 %) with The octameric SARS-CoV main protease chain A (PDB:3IWM), using Smith-Waterman Sequence Alignment method; the last protein (chain A) was used to generate a pharmacophoric model and inhibit the protein-protein interaction of the protease, as screening criteria: one molecule per conformation, one hit per molecule and rotary bonds (0-6), 4 molecules were obtained from which, the Pipeline was developed, taking into account PAINS, Druglikeness (Lipinski, Veber, Egan, Ghose and Muegge) and structural alerts BRENKS, The level of toxicity was also taken into account, with criteria such as carcinogenicity, Human either-a-go-go inhibition and Ames mutagenesis, as well as the synthetic feasibility of the molecules. One molecule was discarded for not meeting Druglikeness criteria and binding to the hERG receptor, the other three molecules were identified as bioisosters. The programs Pocketquery, ZincPharmer, AdmetSAR and SwissADME, which are freesoftware, were used The research was carried out jointly by Harold Mateo Mojica Urrego (GESACH: Group of studies in synthesis and applications of heterocyclic compounds) and Paula Andrea Mojica Jimenez (Research group in Natural Products in the area of computational chemistry). Affiliated to the National University of Colombia, Science Faculty, Pharmacy Department. Structure Based Drug Design (SBDD) A rational design based on target was used, taking as reference SARS-CoV-2 main protease chain A (PDB: 6YB7) and because it presents structural similarity (98. 69 %) and identity (96. 08 %) with The octameric SARS-CoV main protease chain A (PDB:3IWM), using Smith-Waterman Sequence Alignment method; the last protein (chain A) was used to generate a pharmacophoric model and inhibit the protein-protein interaction of the protease, as screening criteria: one molecule per conformation, one hit per molecule and rotary bonds (0-6), 4 molecules were obtained from which, the Pipeline was developed, taking into account PAINS, Druglikeness (Lipinski, Veber, Egan, Ghose and Muegge) and structural alerts BRENKS, The level of toxicity was also taken into account, with criteria such as carcinogenicity, Human either-a-go-go inhibition and Ames mutagenesis, as well as the synthetic feasibility of the molecules. One molecule was discarded for not meeting Druglikeness criteria and binding to the hERG receptor, the other three molecules were identified as bioisosters. The programs Pocketquery, ZincPharmer, AdmetSAR and SwissADME, which are freesoftware, were used The research was carried out jointly by Harold Mateo Mojica Urrego (GESACH: Group of studies in synthesis and applications of heterocyclic compounds) and Paula Andrea Mojica Jimenez (Research group in Natural Products in the area of computational chemistry). Affiliated to the National University of Colombia, Science Faculty, Pharmacy Department",,,x0978,,,,,,,TRUE,TRUE,2.809870971,0.15299177,0,,05/04/2020,,,-1,2,FALSE,6,6,6187,2532,,MANUAL_POSSIBLY,948.794,142.3276383,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-UNI-589039f7-3,PAU-UNI-589039f7,Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(Br)cc1)N(CCCO)C3=O,,Paula Andrea Mojica Jiménez,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure Based Drug Design (SBDD) A rational design based on target was used, taking as reference SARS-CoV-2 main protease chain A (PDB: 6YB7) and because it presents structural similarity (98. 69 %) and identity (96. 08 %) with The octameric SARS-CoV main protease chain A (PDB:3IWM), using Smith-Waterman Sequence Alignment method; the last protein (chain A) was used to generate a pharmacophoric model and inhibit the protein-protein interaction of the protease, as screening criteria: one molecule per conformation, one hit per molecule and rotary bonds (0-6), 4 molecules were obtained from which, the Pipeline was developed, taking into account PAINS, Druglikeness (Lipinski, Veber, Egan, Ghose and Muegge) and structural alerts BRENKS, The level of toxicity was also taken into account, with criteria such as carcinogenicity, Human either-a-go-go inhibition and Ames mutagenesis, as well as the synthetic feasibility of the molecules. One molecule was discarded for not meeting Druglikeness criteria and binding to the hERG receptor, the other three molecules were identified as bioisosters. The programs Pocketquery, ZincPharmer, AdmetSAR and SwissADME, which are freesoftware, were used The research was carried out jointly by Harold Mateo Mojica Urrego (GESACH: Group of studies in synthesis and applications of heterocyclic compounds) and Paula Andrea Mojica Jimenez (Research group in Natural Products in the area of computational chemistry). Affiliated to the National University of Colombia, Science Faculty, Pharmacy Department. Structure Based Drug Design (SBDD) A rational design based on target was used, taking as reference SARS-CoV-2 main protease chain A (PDB: 6YB7) and because it presents structural similarity (98. 69 %) and identity (96. 08 %) with The octameric SARS-CoV main protease chain A (PDB:3IWM), using Smith-Waterman Sequence Alignment method; the last protein (chain A) was used to generate a pharmacophoric model and inhibit the protein-protein interaction of the protease, as screening criteria: one molecule per conformation, one hit per molecule and rotary bonds (0-6), 4 molecules were obtained from which, the Pipeline was developed, taking into account PAINS, Druglikeness (Lipinski, Veber, Egan, Ghose and Muegge) and structural alerts BRENKS, The level of toxicity was also taken into account, with criteria such as carcinogenicity, Human either-a-go-go inhibition and Ames mutagenesis, as well as the synthetic feasibility of the molecules. One molecule was discarded for not meeting Druglikeness criteria and binding to the hERG receptor, the other three molecules were identified as bioisosters. The programs Pocketquery, ZincPharmer, AdmetSAR and SwissADME, which are freesoftware, were used The research was carried out jointly by Harold Mateo Mojica Urrego (GESACH: Group of studies in synthesis and applications of heterocyclic compounds) and Paula Andrea Mojica Jimenez (Research group in Natural Products in the area of computational chemistry). Affiliated to the National University of Colombia, Science Faculty, Pharmacy Department",,,x0978,,,,,,,TRUE,TRUE,2.857485764,0.15359196,0,,05/04/2020,,,-1,2,FALSE,6,6,6187,2532,,MANUAL_POSSIBLY,948.794,142.3276383,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-6a16a9ad-1,ANT-OPE-6a16a9ad,CCC(=O)NC[C@@H]1C[C@H]1c1ccccc1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Final round of melatonin like compounds from me - Based off of tasimelteon.,,,x0107,,,,,,,TRUE,TRUE,2.657449847,0.16349861,0,,05/04/2020,,,-1,2,FALSE,42,2,77,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-6a16a9ad-2,ANT-OPE-6a16a9ad,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2ccccc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Final round of melatonin like compounds from me - Based off of tasimelteon.,,,x0107,,,,,,,FALSE,FALSE,2.759020191,0.21707639,1,,05/04/2020,,,-1,2,FALSE,42,2,77,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-2ecfe6d5-1,HOL-KAN-2ecfe6d5,Cc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,Pharmacophore screen from fragments. Followed by virtual screening Pubchem 102195712,,,"x0397,x0434",,,,,,,FALSE,FALSE,2.982882096,0.50298595,,,05/04/2020,,,-1,2,FALSE,12,1,85,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-b13e14cc-1,JOO-IND-b13e14cc,C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1,,Joost Uitdehaag,FALSE,TRUE,TRUE,FALSE,FALSE,"Fragment 0749 is excellently oriented to accommodate these alternative warheads for covalently binding fragments. As suggested by others on the forum, acrylamide (as in ibrutinib), chlorofluoroacetamide and propiolamide warheads (as in acalabrutinib) are less reactive and more drug like than the original chloracetamide warhead of 0749. This is my follow-up attempt to make designs incorporating these warheads. #covalent.",,,x0749,,,,,,,TRUE,TRUE,2.722654672,0,0,,06/04/2020,17/04/2020,07/05/2020,2,2,FALSE,18,3,427,58,58,MANUAL_POSSIBLY,13.54809524,12.36207546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-b13e14cc-2,JOO-IND-b13e14cc,O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1,,Joost Uitdehaag,FALSE,TRUE,TRUE,FALSE,FALSE,"Fragment 0749 is excellently oriented to accommodate these alternative warheads for covalently binding fragments. As suggested by others on the forum, acrylamide (as in ibrutinib), chlorofluoroacetamide and propiolamide warheads (as in acalabrutinib) are less reactive and more drug like than the original chloracetamide warhead of 0749. This is my follow-up attempt to make designs incorporating these warheads. #covalent.",,,x0749,,,,,,,FALSE,FALSE,3.140906359,0,0,,06/04/2020,17/04/2020,13/05/2020,2,2,FALSE,18,3,427,58,58,MANUAL_POSSIBLY,13.54809524,12.36207546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-b13e14cc-3,JOO-IND-b13e14cc,CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment 0749 is excellently oriented to accommodate these alternative warheads for covalently binding fragments. As suggested by others on the forum, acrylamide (as in ibrutinib), chlorofluoroacetamide and propiolamide warheads (as in acalabrutinib) are less reactive and more drug like than the original chloracetamide warhead of 0749. This is my follow-up attempt to make designs incorporating these warheads. #covalent.",,,x0749,,,,,,,TRUE,TRUE,2.977473243,0.15591022,1,,06/04/2020,,,-1,2,FALSE,18,3,427,58,58,MANUAL_POSSIBLY,13.54809524,12.36207546,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-6372a4f3-1,JOO-IND-6372a4f3,C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent fragments with more drug-like warheads as discussed on the forum. Fragments 786 and 0830 (together with 749 in an earlier proposal) have a different way of approaching the catalytic Cys 145. Testing these designs will show which approach is most suitable for which warhead,,,"x0786,x0830",,,,,,,TRUE,TRUE,2.175354072,0.07661593,0,,06/04/2020,,,-1,2,FALSE,18,6,284,45,45,MANUAL_POSSIBLY,10.82501976,11.88206917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-6372a4f3-2,JOO-IND-6372a4f3,O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl,,Joost Uitdehaag,FALSE,TRUE,TRUE,FALSE,FALSE,Covalent fragments with more drug-like warheads as discussed on the forum. Fragments 786 and 0830 (together with 749 in an earlier proposal) have a different way of approaching the catalytic Cys 145. Testing these designs will show which approach is most suitable for which warhead,,,"x0786,x0830",,,,,,,FALSE,FALSE,2.773284251,0,0,,06/04/2020,17/04/2020,13/05/2020,2,2,FALSE,18,6,284,45,45,MANUAL_POSSIBLY,10.82501976,11.88206917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-6372a4f3-3,JOO-IND-6372a4f3,CC#CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent fragments with more drug-like warheads as discussed on the forum. Fragments 786 and 0830 (together with 749 in an earlier proposal) have a different way of approaching the catalytic Cys 145. Testing these designs will show which approach is most suitable for which warhead,,,"x0786,x0830",,,,,,,TRUE,TRUE,2.497983002,0.086862735,1,,06/04/2020,,,-1,2,FALSE,18,6,284,45,45,MANUAL_POSSIBLY,10.82501976,11.88206917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-6372a4f3-4,JOO-IND-6372a4f3,C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1,,Joost Uitdehaag,FALSE,TRUE,TRUE,FALSE,FALSE,Covalent fragments with more drug-like warheads as discussed on the forum. Fragments 786 and 0830 (together with 749 in an earlier proposal) have a different way of approaching the catalytic Cys 145. Testing these designs will show which approach is most suitable for which warhead,,,"x0786,x0830",,,,,,,TRUE,TRUE,1.939858753,0,0,,06/04/2020,17/04/2020,20/05/2020,2,2,FALSE,18,6,284,45,45,MANUAL_POSSIBLY,10.82501976,11.88206917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-6372a4f3-5,JOO-IND-6372a4f3,CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent fragments with more drug-like warheads as discussed on the forum. Fragments 786 and 0830 (together with 749 in an earlier proposal) have a different way of approaching the catalytic Cys 145. Testing these designs will show which approach is most suitable for which warhead,,,"x0786,x0830",,,,,,,TRUE,TRUE,2.204742828,0.0873586,1,,06/04/2020,,,-1,2,FALSE,18,6,284,45,45,MANUAL_POSSIBLY,10.82501976,11.88206917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-6372a4f3-6,JOO-IND-6372a4f3,O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1,,Joost Uitdehaag,FALSE,TRUE,TRUE,FALSE,FALSE,Covalent fragments with more drug-like warheads as discussed on the forum. Fragments 786 and 0830 (together with 749 in an earlier proposal) have a different way of approaching the catalytic Cys 145. Testing these designs will show which approach is most suitable for which warhead,,,"x0786,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.527707747,0,0,,06/04/2020,17/04/2020,26/05/2020,2,2,FALSE,18,6,284,45,45,MANUAL_POSSIBLY,10.82501976,11.88206917,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEM-REL-172c3d60-1,DEM-REL-172c3d60,O=C1CC(=O)CC([C@@H](NS(=O)(=O)c2cccs2)c2ccc(F)cc2)C1,,Demetri Moustakas,TRUE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a number of mergings of the non-warhead portions of X_0759, X_1336, and X_1412. The two sets of warheads were explored in this set - cyclic acrylamides, and a cyclic diketone nucleoplile. The rationale for this choice is to explore whether the nucleophilic thiolate cysteine species is the most abundant, or whether the oxidized electrophilic sulfenic acid species predominates. The non-covalently bound encounter complex of the 3 fragments listed were modeled based on the covalent complex structures. The MOE structure prep and protonate 3D tools were used to prepare the structures for docking. Worth noting that the cysteine is predicted to be deprotonated in the presence of a bound ligand, likely due to the abundance of positive charge in the local environment. Designs were prioritized based on those that didn't move the terminal functional groups (fluoro-phenyl, thiophene) relative to their positions in the non-covalent models from the crystal structures",,,"x0759,x1336,x1412",,,,,,,FALSE,FALSE,3.115442879,0.27713487,2,,06/04/2020,,,-1,2,FALSE,7,7,1007,154,154,DOCKING,13.0764986,11.73839206,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEM-REL-172c3d60-2,DEM-REL-172c3d60,O=C1CC(=O)CC([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)C1,,Demetri Moustakas,TRUE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a number of mergings of the non-warhead portions of X_0759, X_1336, and X_1412. The two sets of warheads were explored in this set - cyclic acrylamides, and a cyclic diketone nucleoplile. The rationale for this choice is to explore whether the nucleophilic thiolate cysteine species is the most abundant, or whether the oxidized electrophilic sulfenic acid species predominates. The non-covalently bound encounter complex of the 3 fragments listed were modeled based on the covalent complex structures. The MOE structure prep and protonate 3D tools were used to prepare the structures for docking. Worth noting that the cysteine is predicted to be deprotonated in the presence of a bound ligand, likely due to the abundance of positive charge in the local environment. Designs were prioritized based on those that didn't move the terminal functional groups (fluoro-phenyl, thiophene) relative to their positions in the non-covalent models from the crystal structures",,,"x0759,x1336,x1412",,,,,,,FALSE,FALSE,2.969694925,0.4193169,3,,06/04/2020,,,-1,2,FALSE,7,7,1007,154,154,DOCKING,13.0764986,11.73839206,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEM-REL-172c3d60-3,DEM-REL-172c3d60,O=C1C=CC[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1,,Demetri Moustakas,TRUE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a number of mergings of the non-warhead portions of X_0759, X_1336, and X_1412. The two sets of warheads were explored in this set - cyclic acrylamides, and a cyclic diketone nucleoplile. The rationale for this choice is to explore whether the nucleophilic thiolate cysteine species is the most abundant, or whether the oxidized electrophilic sulfenic acid species predominates. The non-covalently bound encounter complex of the 3 fragments listed were modeled based on the covalent complex structures. The MOE structure prep and protonate 3D tools were used to prepare the structures for docking. Worth noting that the cysteine is predicted to be deprotonated in the presence of a bound ligand, likely due to the abundance of positive charge in the local environment. Designs were prioritized based on those that didn't move the terminal functional groups (fluoro-phenyl, thiophene) relative to their positions in the non-covalent models from the crystal structures",,,"x0759,x1336,x1412",,,,,,,FALSE,FALSE,3.394534937,0.51926214,4,,06/04/2020,,,-1,2,FALSE,7,7,1007,154,154,DOCKING,13.0764986,11.73839206,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEM-REL-172c3d60-4,DEM-REL-172c3d60,O=C1C=C[C@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)CN1,,Demetri Moustakas,TRUE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a number of mergings of the non-warhead portions of X_0759, X_1336, and X_1412. The two sets of warheads were explored in this set - cyclic acrylamides, and a cyclic diketone nucleoplile. The rationale for this choice is to explore whether the nucleophilic thiolate cysteine species is the most abundant, or whether the oxidized electrophilic sulfenic acid species predominates. The non-covalently bound encounter complex of the 3 fragments listed were modeled based on the covalent complex structures. The MOE structure prep and protonate 3D tools were used to prepare the structures for docking. Worth noting that the cysteine is predicted to be deprotonated in the presence of a bound ligand, likely due to the abundance of positive charge in the local environment. Designs were prioritized based on those that didn't move the terminal functional groups (fluoro-phenyl, thiophene) relative to their positions in the non-covalent models from the crystal structures",,,"x0759,x1336,x1412",,,,,,,FALSE,FALSE,3.444557314,0.3934793,3,,06/04/2020,,,-1,2,FALSE,7,7,1007,154,154,DOCKING,13.0764986,11.73839206,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEM-REL-172c3d60-5,DEM-REL-172c3d60,O=C1C=CC[C@@H]([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)N1,,Demetri Moustakas,TRUE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a number of mergings of the non-warhead portions of X_0759, X_1336, and X_1412. The two sets of warheads were explored in this set - cyclic acrylamides, and a cyclic diketone nucleoplile. The rationale for this choice is to explore whether the nucleophilic thiolate cysteine species is the most abundant, or whether the oxidized electrophilic sulfenic acid species predominates. The non-covalently bound encounter complex of the 3 fragments listed were modeled based on the covalent complex structures. The MOE structure prep and protonate 3D tools were used to prepare the structures for docking. Worth noting that the cysteine is predicted to be deprotonated in the presence of a bound ligand, likely due to the abundance of positive charge in the local environment. Designs were prioritized based on those that didn't move the terminal functional groups (fluoro-phenyl, thiophene) relative to their positions in the non-covalent models from the crystal structures",,,"x0759,x1336,x1412",,,,,,,FALSE,FALSE,3.394534937,0.51926214,4,,06/04/2020,,,-1,2,FALSE,7,7,1007,154,154,DOCKING,13.0764986,11.73839206,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEM-REL-172c3d60-6,DEM-REL-172c3d60,O=C1CC(=O)N(c2ccc(-c3cc[nH]c3)[nH]2)[C@H](Oc2ccc(F)cc2)C1,,Demetri Moustakas,TRUE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a number of mergings of the non-warhead portions of X_0759, X_1336, and X_1412. The two sets of warheads were explored in this set - cyclic acrylamides, and a cyclic diketone nucleoplile. The rationale for this choice is to explore whether the nucleophilic thiolate cysteine species is the most abundant, or whether the oxidized electrophilic sulfenic acid species predominates. The non-covalently bound encounter complex of the 3 fragments listed were modeled based on the covalent complex structures. The MOE structure prep and protonate 3D tools were used to prepare the structures for docking. Worth noting that the cysteine is predicted to be deprotonated in the presence of a bound ligand, likely due to the abundance of positive charge in the local environment. Designs were prioritized based on those that didn't move the terminal functional groups (fluoro-phenyl, thiophene) relative to their positions in the non-covalent models from the crystal structures",,,"x0759,x1336,x1412",,,,,,,FALSE,FALSE,3.697579945,0.36307085,3,,06/04/2020,,,-1,2,FALSE,7,7,1007,154,154,DOCKING,13.0764986,11.73839206,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEM-REL-172c3d60-7,DEM-REL-172c3d60,O=C1C=CC[C@@H](Oc2ccc(F)cc2)N1c1ccc(-c2cc[nH]c2)[nH]1,,Demetri Moustakas,TRUE,FALSE,FALSE,FALSE,FALSE,"These designs are based on a number of mergings of the non-warhead portions of X_0759, X_1336, and X_1412. The two sets of warheads were explored in this set - cyclic acrylamides, and a cyclic diketone nucleoplile. The rationale for this choice is to explore whether the nucleophilic thiolate cysteine species is the most abundant, or whether the oxidized electrophilic sulfenic acid species predominates. The non-covalently bound encounter complex of the 3 fragments listed were modeled based on the covalent complex structures. The MOE structure prep and protonate 3D tools were used to prepare the structures for docking. Worth noting that the cysteine is predicted to be deprotonated in the presence of a bound ligand, likely due to the abundance of positive charge in the local environment. Designs were prioritized based on those that didn't move the terminal functional groups (fluoro-phenyl, thiophene) relative to their positions in the non-covalent models from the crystal structures",,,"x0759,x1336,x1412",,,,,,,FALSE,FALSE,3.731707521,0.8027914,,,06/04/2020,,,-1,2,FALSE,7,7,1007,154,154,DOCKING,13.0764986,11.73839206,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-9269dfbd-1,JOO-IND-9269dfbd,O=C(CC[C@@H]1CCNC1=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,"Overlay of PDB id 6y2g (protease with alpha-keto-amide inhibitor 13g) and fragment 0786 to generate a novel covalent inhibitor. Trimmed down the inhibitor 13g to increase chance that the new scaffold will fit and to make it chemically more feasible. It will improve on 13g that it is a less peptide-like inhibitor. If this workd it can later be combined with other fragments. Zhang et al Science 2020 α-ketoamide inhibitors, 10. 1126/science. abb3405",,,x0786,,,,,,,FALSE,FALSE,3.150262731,0.26276016,2,,06/04/2020,,,-1,2,FALSE,18,2,450,74,74,MANUAL_POSSIBLY,9.918380952,12.52248095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOO-IND-9269dfbd-2,JOO-IND-9269dfbd,N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1cccc(C(=O)N2CCSCC2)c1,,Joost Uitdehaag,FALSE,FALSE,FALSE,FALSE,FALSE,"Overlay of PDB id 6y2g (protease with alpha-keto-amide inhibitor 13g) and fragment 0786 to generate a novel covalent inhibitor. Trimmed down the inhibitor 13g to increase chance that the new scaffold will fit and to make it chemically more feasible. It will improve on 13g that it is a less peptide-like inhibitor. If this workd it can later be combined with other fragments. Zhang et al Science 2020 α-ketoamide inhibitors, 10. 1126/science. abb3405",,,x0786,,,,,,,FALSE,FALSE,3.463984783,0.39318663,3,,06/04/2020,,,-1,2,FALSE,18,2,450,74,74,MANUAL_POSSIBLY,9.918380952,12.52248095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMM-WAB-a20350fa-1,EMM-WAB-a20350fa,O=C(O)C(c1ccccc1)C(O)CC12C3=CC=CC=[Cu]34=C1[Cu]1(=CC=C4)=C2C=CC=C1,,Emmanuel Rugamba Bitega,FALSE,FALSE,FALSE,FALSE,FALSE,"The design above was created using non-covalent hits. Emphasis was put on the following fragment: Mpro-x0397. pdb and Mpro-x01093. pdb. The structure has copper metal in it, it was done for the purpose of making the inhibitor non-competitive hence being a high potency. In addition, the structure is distance is long enough for it to interact with the active site of CYS. The structure also includes both hydrophobic and hydrophilic group which will interact with the enzyme and the right sides will match up together. The inhibitor has multiple rings which make it rigid hence enabling it to bind more tightly to the enzyme Non covalent hits: Mpro-x0397. pdb and Mpro-x01093. pdb",,,"x0397,x1093",,,,,,,FALSE,FALSE,6.664893257,1,,,06/04/2020,,,-1,2,FALSE,4,1,677,112,112,MANUAL_POSSIBLY,9.608746177,10.04233731,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAC-SHE-db4d8af4-1,JAC-SHE-db4d8af4,Cc1[nH]nc(-c2c[nH]c3c(C4CC(CO)CC4C(=O)Nc4cccnc4)cccc23)c1C,,Jack Slater,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by fragments: X0072_0 ; X0104_0 ; X0107_0 Interactions assessed by eye. Pyridyl nitrogen undergoes hydrogen-bonding interaction with Histidine-163 residue. Amide carbonyl group undergoes hydrogen bonding interaction with Glutamic acid-166 residue. Primary alcohol undergoes hydrogen-bonding interaction with Serine-46 residue. Core indole ring undergoes pi-pi stacking interaction with Histidine-41 residue. Pyrazole nitrogens undergo hydrogen-bonding interactions with Glutamic acid-166 and Threonine-190 residues Cannot comment on ease of synthesis or prior experience",,,"x0072,x0104,x0107",,,,,,,FALSE,FALSE,3.85421872,0.55624896,4,,06/04/2020,,,-1,2,FALSE,4,1,586,67,67,MANUAL_POSSIBLY,15.86621005,16.56914475,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEN-EUR-293438d2-1,DEN-EUR-293438d2,O=C(O)c1c[nH]c2cc(F)ccc2c1=O,,Denis Burton,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a quinolone derivative. The synthesis precursors are easy to find. Own experience: I used quinolone compounds to interfere with the HIV-1 integrase metal co-factor. The mechanism is like chelation. Fluoroquinolones are well-known anti-biotics too Aim of the compound: non-covalently bind to the S of Cys145. Chemistry rational: The two carbonyls are used to trap the nucleophilic Sulfur. They are made electrophilic from the F high electronegativity on the aromatic nucleus drag electron density toward it. The aromatic center is in a single plan. Additionally, the carboxylic acid on the side will be negatively charged at physiological pH. The electron density of the carbonyl double bond will be spread (and rotation along the Arom-Alyphatic bond as no impact on the aim of the compound. Also, this Y shape with O's can be a second site to trap the S Other quinolone derivatives could work",,,x0104,,,,,,,TRUE,TRUE,1.998071205,0.0550579,0,,06/04/2020,,,-1,2,FALSE,2,2,919,146,146,MANUAL_POSSIBLY,10.73083538,10.49181843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DEN-EUR-293438d2-2,DEN-EUR-293438d2,O=C(O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O,,Denis Burton,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a quinolone derivative. The synthesis precursors are easy to find. Own experience: I used quinolone compounds to interfere with the HIV-1 integrase metal co-factor. The mechanism is like chelation. Fluoroquinolones are well-known anti-biotics too Aim of the compound: non-covalently bind to the S of Cys145. Chemistry rational: The two carbonyls are used to trap the nucleophilic Sulfur. They are made electrophilic from the F high electronegativity on the aromatic nucleus drag electron density toward it. The aromatic center is in a single plan. Additionally, the carboxylic acid on the side will be negatively charged at physiological pH. The electron density of the carbonyl double bond will be spread (and rotation along the Arom-Alyphatic bond as no impact on the aim of the compound. Also, this Y shape with O's can be a second site to trap the S Other quinolone derivatives could work",,,x0104,,,,,,,TRUE,TRUE,2.460857351,0.088086344,0,,06/04/2020,,,-1,2,FALSE,2,2,919,146,146,MANUAL_POSSIBLY,10.73083538,10.49181843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAC-SHE-cfe9e938-1,JAC-SHE-cfe9e938,Cc1cc(CC(O)C(=O)NCCCOCC2CN(c3ccc(C#N)cn3)CCC2O)no1,,Jack Slater,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by fragments: X0387_0 ; X0397_0 ; X1077_0 Interactions assessed by eye. Secondary alcohol on piperidine ring system undergoes hydrogen-bonding interaction with Cysteine-44 residue. Piperidine nitrogen undergoes hydrogen-bonding with H2O network. Ether oxygen undergoes hydrogen-bonding interaction with Threonine-25 residue. Pyridine ring undergoes pi-pi stacking interaction with Histidine-41 residue. Pyridyl nitrogen undergoes hydrogen-bonding interaction with H2O network. Nitrile group undergoes hydrogen-bonding interaction with Glutamic acid-166 residue. Amide carbonyl undergoes hydrogen-bonding interactions with Glycine-143 and Cysteine-145 residues. Alpha positioned hydroxyl group undergoes hydrogen-bonding interaction with Histidine-164 residue. Nitrogen of isoxazole ring undergoes hydrogen-bonding interaction with Histidine-163 residue Cannot comment on ease of synthesis or prior experience",,,"x0387,x0397,x1077",,,,,,,FALSE,FALSE,3.871187834,0.38045394,2,,06/04/2020,,,-1,2,FALSE,4,1,920,102,102,MANUAL_POSSIBLY,17.12454545,16.38346364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMM-WAB-d4a2a334-1,EMM-WAB-d4a2a334,CC(O)NCC1=C2C=CC=P3=CC(CCC(C(=O)O)C4N=CC=N4)=CC(=C1)[Cu]23,,Emmanuel Rugamba Bitega,FALSE,FALSE,FALSE,FALSE,FALSE,"This structure is closely related to the other structure that I made. I base my structure on the non-covalent hits with the following fragments: Mpro-x0434 and Mpro-x0104. Both fragment overlap on top of the active site, so I made a ring structure that engulfs both structure. I add Copper to make the inhibitor non-competitive hence increasing its potency. There is a RCOO- group that introduces a hydrophobic group and the presence of the OH acts as hydrophilic groups. Being an Amphiphile makes the inhibitor perfect for the enzyme inhibition. With the rings in the inhibitor, rigidity is increased making it bind more tightly to the enzyme hence inhibiting the enzyme",,,"x0104,x0434",,,,,,,FALSE,FALSE,6.168227533,1,,,06/04/2020,,,-1,2,FALSE,4,1,673,110,110,MANUAL_POSSIBLY,9.236321113,10.72523881,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-1,RIC-ARG-a8e88843,CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,FALSE,FALSE,3.204613525,0.097760305,1,,06/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-2,RIC-ARG-a8e88843,CN1C(=O)Cc2cc(NC(=O)N3CCCCNC(=O)C(F)(F)C3)ccc21,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,FALSE,FALSE,3.256180637,0.055203553,0,,06/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-3,RIC-ARG-a8e88843,O=C(NCCN(CC(F)F)C1CC1)N1CCCCNC(=O)C(F)(F)C1,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,FALSE,FALSE,3.582542995,0.05555698,0,,06/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-4,RIC-ARG-a8e88843,CC(Cc1ccccc1)(NC(=O)N1CCCCNS(=O)(=O)CC1)C(F)F,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,FALSE,FALSE,3.905566401,0.12532058,0,,06/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-5,RIC-ARG-a8e88843,CCn1nc(C)c(Cn2nnnc2N2CCCCNC(=O)C(F)(F)C2)c1C,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,FALSE,FALSE,3.625214879,0.19051237,1,,06/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-6,RIC-ARG-a8e88843,c1cncc(-c2cncc(CN3CCCCCc4ccccc4C3)c2)c1,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,TRUE,TRUE,2.541384631,0.08945052,1,,06/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-7,RIC-ARG-a8e88843,O=C(Nc1csc(Cl)c1)N1CCCCNS(=O)(=O)CC1,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,FALSE,FALSE,3.507877108,0.054891463,0,,06/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIC-ARG-a8e88843-8,RIC-ARG-a8e88843,O=C(Nc1cnn(C2COC2)c1)N1CCCCNC(=O)C(F)(F)C1,,Rick Argonne,FALSE,FALSE,FALSE,FALSE,FALSE,predicted high scoring compounds from our deep learning models training on docking data from multiple sources.,,,x0305,,,,,,,FALSE,FALSE,3.558133579,0.055142604,0,,07/04/2020,,,-1,2,FALSE,8,8,112,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZAC-WAB-0847d168-1,ZAC-WAB-0847d168,O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1,,Zackary Titus,FALSE,FALSE,FALSE,FALSE,FALSE,This molecule is a combination of x0072 and x0540. These non covalent fragments overlap rings at the active site effectively,,,"x0072,x0540",,,,,,,FALSE,FALSE,2.050079101,0.12226421,0,,07/04/2020,,,-1,2,FALSE,2,1,126,20,20,MANUAL_POSSIBLY,8.066666667,13.18015714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZAC-WAB-b0242612-1,ZAC-WAB-b0242612,O=C(NC(=O)c1ccccc1)NC1CCCCC1,,Zackary Titus,FALSE,FALSE,FALSE,FALSE,FALSE,The molecule has the non covalent fragments x0107 and x0540 being overlapping rings. This molecule is small and will be able to fit in the active site,,,"x0107,x0540",,,,,,,FALSE,FALSE,1.638196195,0.07802644,0,,07/04/2020,,,-1,2,FALSE,2,1,152,27,27,MANUAL_POSSIBLY,6.587142857,10.53411429,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-1,RAF-POL-950dada1,C[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CC[C@H](C)CC1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.062418814,0.19575377,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-2,RAF-POL-950dada1,Cc1c[nH]cc(C(=O)N2CCN[C@@H](C)C2)c1=O,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,TRUE,TRUE,3.297842648,0.12324625,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-3,RAF-POL-950dada1,CCc1cc(C(=O)N2CCn3nncc3C2)n[nH]1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.024891166,0.08540859,1,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-5,RAF-POL-950dada1,Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.073810037,0.12414113,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-7,RAF-POL-950dada1,O=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,4.234657739,0.16354135,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-8,RAF-POL-950dada1,Cc1nc(O)[nH]c1C(=O)N1CCCc2n[nH]cc21,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.603583752,0.08540663,1,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-9,RAF-POL-950dada1,C[C@@H]1CN(c2cccnn2)CCC1(F)F,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.454509816,0.12257865,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-10,RAF-POL-950dada1,C[C@@H](NC(=O)N1CCCCCO1)[C@@H]1CCOC1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.644424426,0.16669045,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-12,RAF-POL-950dada1,CC(=O)NCC(=O)N1CC[C@]2(CCCNC2)C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.51443907,0.12562129,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-13,RAF-POL-950dada1,Oc1nnc([C@@H]2CCCN(c3cccnn3)C2)o1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.302634897,0.15087393,1,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-14,RAF-POL-950dada1,Cc1[nH]nc(C(=O)N2CC[C@@H](N)C[C@H]2C)c1C,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.478500694,0.16402602,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-16,RAF-POL-950dada1,C[C@H]1C[C@H](C(=O)N2Cc3cccnc3C2)CO1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.469770737,0.16504562,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-18,RAF-POL-950dada1,Oc1cccnc1CN1CCC2(CCOCC2)C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.086485986,0.05383854,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-20,RAF-POL-950dada1,O=C(COC1CNC1)N1CCC[C@H]2CNC[C@H]21,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.496731176,0.16577367,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-23,RAF-POL-950dada1,O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.177914059,0.123919815,0,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-950dada1-24,RAF-POL-950dada1,O=C(N[C@H]1[C@H]2CCC[C@H]21)c1ccc2nc[nH]c2n1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,Molecular docking with flexible residues via AutoDockVina 1. 1. 2; Average dG -7. 0 +-0. 2 kcal.,,,x0967,,,,,,,FALSE,FALSE,3.779958578,0.22500661,1,,07/04/2020,,,-1,2,FALSE,37,16,94,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAL-WAB-c1441da0-1,WAL-WAB-c1441da0,CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)Nc1c[nH]c2ccccc12,,Walter R,FALSE,FALSE,FALSE,FALSE,FALSE,Fixed the aromaticity in a previous submission. WAL-WAB-9cb-1 and WAL-WAB-9cb-2. I examined several fragments by eye and made linkages that seemed to be the appropriate distances and angles. I opened some rings to accommodate the needed binding geometry,,,"x0072,x0195,x0395,x0678,x1093",,,,,,,FALSE,FALSE,3.405048231,0.42403495,3,,07/04/2020,,,-1,2,FALSE,2,2,255,38,38,MANUAL,9.350813953,11.51388605,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAL-WAB-c1441da0-2,WAL-WAB-c1441da0,Cc1nnc(CC(C(=O)Nc2c[nH]c3ccccc23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1,,Walter R,FALSE,FALSE,FALSE,FALSE,FALSE,Fixed the aromaticity in a previous submission. WAL-WAB-9cb-1 and WAL-WAB-9cb-2. I examined several fragments by eye and made linkages that seemed to be the appropriate distances and angles. I opened some rings to accommodate the needed binding geometry,,,"x0072,x0195,x0395,x0678,x1093",,,,,,,FALSE,FALSE,3.491493143,0.36687377,3,,07/04/2020,,,-1,2,FALSE,2,2,255,38,38,MANUAL,9.350813953,11.51388605,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-3ef6186a-1,BEN-VAN-3ef6186a,CSc1cc2c(N(C)C)ccc(Oc3cc(-c4cnc[nH]4)ccn3)c2[nH]1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"# CHEMICAL PROFILE # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. We subsequently performed 3 independent molecular dynamics simulations for the best molecules. Each simulation was 1000 ns in length. Simulation details: Amber 18 ff14sb + gaff2 forcefields,TIP3P water,hydrogen mass repartitioning with 4 fs timestep, 12 angstrom water buffer, neutralizing charges Each of these molecules was stable in a conventional MD simulation for > 1. 0 microsecond in at least 3 independent trials (total of 3. 0 microseconds each). Stable is defined as an RMSF (windowed at 100 ns) less than 2. 0 angstroms",,,"x0104,x0107",,,,,,,FALSE,FALSE,3.155225182,0.33885634,4,,07/04/2020,,,-1,2,FALSE,125,3,2060,288,288,DOCKING,16.03200397,13.59354425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-3ef6186a-2,BEN-VAN-3ef6186a,COc1cc(N(C)C)c2cc(SC)[nH]c2c1Oc1cc(-c2cnc[nH]2)ccn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"# CHEMICAL PROFILE # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. We subsequently performed 3 independent molecular dynamics simulations for the best molecules. Each simulation was 1000 ns in length. Simulation details: Amber 18 ff14sb + gaff2 forcefields,TIP3P water,hydrogen mass repartitioning with 4 fs timestep, 12 angstrom water buffer, neutralizing charges Each of these molecules was stable in a conventional MD simulation for > 1. 0 microsecond in at least 3 independent trials (total of 3. 0 microseconds each). Stable is defined as an RMSF (windowed at 100 ns) less than 2. 0 angstroms",,,"x0104,x0107",,,,,,,FALSE,FALSE,3.258631391,0.42007247,5,,07/04/2020,,,-1,2,FALSE,125,3,2060,288,288,DOCKING,16.03200397,13.59354425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-VAN-3ef6186a-3,BEN-VAN-3ef6186a,CCOc1cc(N(C)C)c2cc(SC)[nH]c2c1Oc1cc(-c2cnc[nH]2)ccn1,,Benjamin Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"# CHEMICAL PROFILE # # Molecules designed by Benjamin P. Brown # Graduate student in the laboratory of Jens Meiler, Ph. D. # Email: benjamin. p. brown@vanderbilt. edu # # Notes on the chemical profile: # # Design protocol: Fragments co-crystalized with COVID-19 main protease (released to the PDB by von Grelft group) served as starting # scaffolds for redesign with an in-development Meiler Lab algorithm called BCL::FocusedLibraryDesign. The variation of this algorithm # utilized for this study incorporated a conventional supervised feed-forward deep neural network (DNN) as a pose-dependent protein-ligand # interface scorer. Fragments were perturbed in a Monte Carlo - Metropolis fashion using alchemical transformations, and refined at each step # to minimize clashes, optimize pose orientation, and filter out unstable/non-drug-like modifications. The best optimizations by QSAR/QSPR analysis # are recombined with BCL::LinkFragments, an in-development combinatorial chemistry algorithm. Again, molecules are optimized for clash resolution and # interaction score. The best molecules undergo a final short run of BCL::FocusedLibraryDesign, and minor manual modifications are selectively made to # intentionally increase probing of the structure-activity relationship (SAR). Finally, compounds are re-docked with RosettaLigand. The top-scoring complex # is taken to be the final pose. Note that in multiple instances there is more than 1 well-populated binding pose. Here, we simply took the best scoring # pose. We subsequently performed 3 independent molecular dynamics simulations for the best molecules. Each simulation was 1000 ns in length. Simulation details: Amber 18 ff14sb + gaff2 forcefields,TIP3P water,hydrogen mass repartitioning with 4 fs timestep, 12 angstrom water buffer, neutralizing charges Each of these molecules was stable in a conventional MD simulation for > 1. 0 microsecond in at least 3 independent trials (total of 3. 0 microseconds each). Stable is defined as an RMSF (windowed at 100 ns) less than 2. 0 angstroms",,,"x0104,x0107",,,,,,,FALSE,FALSE,3.273333689,0.49374962,5,,07/04/2020,,,-1,2,FALSE,125,3,2060,288,288,DOCKING,16.03200397,13.59354425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-163f01e0-1,SIM-DEM-163f01e0,CC(=O)NCCN1CCC(CNS(C)(=O)=O)(CC(=O)Nc2cnccc2C)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking. Saturate the benzene ring in x0104 and form a bond to the proximal carbon of x0107. Delete the pyrrole and fluorine of x0104 to reduce complexity. Move amidoethyl side chain of x0104 to 6-ring. Change the 6-ring from a cyclohexane to a piperidine to get away from stereochemical problems Proposed synthesis starts from CAS 91419-52-2 (widely available). 1 a) LDA, b) ethylbromoacetate; 2 Raney Ni, H2 gives spirocyclic lactam; 3 open the lactam with requisite amine; 4 sulfonylation; 5 Boc deprotection; 6 alkylation with 2-bromoethylamine; 7 acylation. Aminoethyl group can be switched to aminopropyl by doing step 6 with acrylonitrile followed by reduction. Numerous analogues possible",,,"x0072,x0104,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,2.719839152,0.3522003,3,,07/04/2020,,,-1,2,FALSE,21,1,716,109,109,DOCKING,10.97573009,12.58143628,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-WAB-1289c0dd-1,WIL-WAB-1289c0dd,Cc1ccc(OCC(=O)N2CCN(CCN3CCN(CCC4CN=C5N=CC=CC54)CC3)CC2)cc1,,Willard Haunfelder,FALSE,FALSE,FALSE,FALSE,FALSE,Design covers two parts of the pocket. This comes from two non-covalent hits 1093 and 0354. Both C1's linked to create a large molecule. The second again covers two parts of the pocket. This one also comes from two non-covalent hits 0107 and 0195. The C1 carbons are linked with an oxygen to help reduce the 2+ angstrom gap between 0107 and 0195. Fragment 0354 was not in the drop down but that was linked with 1093 to create the first design,,,"x0107,x0195,x1093",,,,,,,FALSE,FALSE,3.68233008,0.7386205,,,07/04/2020,,,-1,2,FALSE,3,2,443,83,83,MANUAL,3.57952381,9.683009524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-WAB-1289c0dd-2,WIL-WAB-1289c0dd,CC1CC=NCC1NC(=O)COCN1CCCc2ccc(S(N)(=O)=O)cc21,,Willard Haunfelder,FALSE,FALSE,FALSE,FALSE,FALSE,Design covers two parts of the pocket. This comes from two non-covalent hits 1093 and 0354. Both C1's linked to create a large molecule. The second again covers two parts of the pocket. This one also comes from two non-covalent hits 0107 and 0195. The C1 carbons are linked with an oxygen to help reduce the 2+ angstrom gap between 0107 and 0195. Fragment 0354 was not in the drop down but that was linked with 1093 to create the first design,,,"x0107,x0195,x1093",,,,,,,FALSE,FALSE,3.879352355,0.8757257,,,07/04/2020,,,-1,2,FALSE,3,2,443,83,83,MANUAL,3.57952381,9.683009524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CUN-WAB-25b584ee-1,CUN-WAB-25b584ee,CC(CNC(=O)C(C)Cc1c[nH]c2ccccc12)Cc1ccccc1,,Cung Nier,FALSE,FALSE,FALSE,FALSE,FALSE,"Both of these are non-covalent inhibitors that combine the characteristics of many of the most common non-covalent hits found for the COV-2 protease enzyme. They also fulfill the Lipinski's rule of 5. Each structure contains a ring on one end that mimics the tryptophan ring from fragment 1093, this ring resides in the pocket right above the cysteine of the active site The other end of the two structures contain a phenyl ring which resembles many of the noncovalent inhibitors, this phenyl ring resides in the pocket right by the cysteine(not above) Theses two inhibitors may be able to form the noncovalent interactions that can tighten up the pocket of the enzyme active site. These inhibitors were inspired by previous noncovalent inhibitors that reside in the pocket of the enzyme",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.77930182,0.19693258,1,,07/04/2020,,,-1,2,FALSE,2,2,798,132,132,MANUAL_POSSIBLY,16.03146617,10.86562481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CUN-WAB-25b584ee-2,CUN-WAB-25b584ee,O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1,,Cung Nier,FALSE,FALSE,FALSE,FALSE,FALSE,"Both of these are non-covalent inhibitors that combine the characteristics of many of the most common non-covalent hits found for the COV-2 protease enzyme. They also fulfill the Lipinski's rule of 5. Each structure contains a ring on one end that mimics the tryptophan ring from fragment 1093, this ring resides in the pocket right above the cysteine of the active site The other end of the two structures contain a phenyl ring which resembles many of the noncovalent inhibitors, this phenyl ring resides in the pocket right by the cysteine(not above) Theses two inhibitors may be able to form the noncovalent interactions that can tighten up the pocket of the enzyme active site. These inhibitors were inspired by previous noncovalent inhibitors that reside in the pocket of the enzyme",,,"x0434,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.586652515,0,0,,07/04/2020,,,-1,2,FALSE,2,2,798,132,132,MANUAL_POSSIBLY,16.03146617,10.86562481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-6a7389f6-1,CHA-KIN-6a7389f6,NC[C@@H](CCc1cncc(CO)c1)c1ccccc1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidehcinas of M49 and M165 rotated to create more open pocket. Sidechain of N142 flipped providing different H-bond oportunities. Ligand based on linking of x072 benzyl group (inserted between M49 and M165) with pyridyl group of x107 with methylamine and methylhydroxyl lead out points that also make hydrogen bonds with N142 and E166 respectively",,,"x0072,x0107,x0967",,,,,,,FALSE,FALSE,2.675164882,0.38944426,3,,07/04/2020,,,-1,2,FALSE,33,1,374,57,57,MANUAL,10.8808046,12.76267471,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-NA_-a0010840-1,FAB-NA_-a0010840,N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1,,Fabian Rauscher,FALSE,FALSE,FALSE,FALSE,FALSE,"Linking of covalent and noncovalent fragments X1375, X1077 by a GA-based design algorithm using fragment poses as guidelines. Limits were max_atoms 60, max_rotbonds, and a bad groups filter. Final 100 designs were re-docked with constraints on the covalent bond and the top 3 designs posted here PDB file attached",,,"x1077,x1375",,,,,,,FALSE,FALSE,4.908288937,0.7981326,,,07/04/2020,,,-1,2,FALSE,9,3,313,49,49,DOCKING,10.12278912,13.14724558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-NA_-a0010840-2,FAB-NA_-a0010840,N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1,,Fabian Rauscher,FALSE,FALSE,FALSE,FALSE,FALSE,"Linking of covalent and noncovalent fragments X1375, X1077 by a GA-based design algorithm using fragment poses as guidelines. Limits were max_atoms 60, max_rotbonds, and a bad groups filter. Final 100 designs were re-docked with constraints on the covalent bond and the top 3 designs posted here PDB file attached",,,"x1077,x1375",,,,,,,FALSE,FALSE,4.536228367,0.70337236,,,08/04/2020,,,-1,2,FALSE,9,3,313,49,49,DOCKING,10.12278912,13.14724558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAB-NA_-a0010840-3,FAB-NA_-a0010840,N#Cc1ccc(Cc2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3=CCCCO3)c2Cl)cn1,,Fabian Rauscher,FALSE,FALSE,FALSE,FALSE,FALSE,"Linking of covalent and noncovalent fragments X1375, X1077 by a GA-based design algorithm using fragment poses as guidelines. Limits were max_atoms 60, max_rotbonds, and a bad groups filter. Final 100 designs were re-docked with constraints on the covalent bond and the top 3 designs posted here PDB file attached",,,"x1077,x1375",,,,,,,FALSE,FALSE,4.237744613,0.6981098,,,08/04/2020,,,-1,2,FALSE,9,3,313,49,49,DOCKING,10.12278912,13.14724558,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-ceadbd93-1,CHA-KIN-ceadbd93,O=C(CC12CCC(CC1)C2)Nc1cnccc1CO,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and N-[4-(hydroxymethyl)pyridin-3-yl] linked to cyclohexane identified as good central scaffold with many analogues already listed in REAL database. Further trial mods tested within SeeSAR identified 5 similar analogues also available from Chemspace REAL database. I then played with the best molecule in SeeSAR trialling various alternative elaborations instead of the hydroxymethyl substituent on the pyridine ring First 5 of submitted set are all listed in Chemspace REAL database. This set all span from nM to low uM in SeeSAR affinity estimate. Chemspace IDs: CSCR00015600274 / Enamine Z1551628986 CSCR01640577599 / Enamine Z3542454033 CSCR00029367120 / Enamine Z1784165492 CSCR00045253863 / Enamine Z2635303491 CSCR00253153649 / Enamine Z2480367211 Cpd6 is not listed in the REAL database, but switching hydroxymethyl substituent for hydroxy-ethyl methyl-urea looks particularly good with the -OH sitting nicely between the mainchain oxygen of L167 and sidechain oxygen of E166. SeeSAR predicted affinity low-mid nM. Cpd6 SeeSAR model uploaded",,,"x0072,x0107,x0967",,,,,,,TRUE,TRUE,3.504862149,0.054872867,0,,08/04/2020,,,-1,2,FALSE,33,6,1607,225,225,DOCKING,12.86272727,13.59924715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-ceadbd93-2,CHA-KIN-ceadbd93,O=C(CC1CCCCC1)Nc1cnccc1CO,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and N-[4-(hydroxymethyl)pyridin-3-yl] linked to cyclohexane identified as good central scaffold with many analogues already listed in REAL database. Further trial mods tested within SeeSAR identified 5 similar analogues also available from Chemspace REAL database. I then played with the best molecule in SeeSAR trialling various alternative elaborations instead of the hydroxymethyl substituent on the pyridine ring First 5 of submitted set are all listed in Chemspace REAL database. This set all span from nM to low uM in SeeSAR affinity estimate. Chemspace IDs: CSCR00015600274 / Enamine Z1551628986 CSCR01640577599 / Enamine Z3542454033 CSCR00029367120 / Enamine Z1784165492 CSCR00045253863 / Enamine Z2635303491 CSCR00253153649 / Enamine Z2480367211 Cpd6 is not listed in the REAL database, but switching hydroxymethyl substituent for hydroxy-ethyl methyl-urea looks particularly good with the -OH sitting nicely between the mainchain oxygen of L167 and sidechain oxygen of E166. SeeSAR predicted affinity low-mid nM. Cpd6 SeeSAR model uploaded",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,TRUE,TRUE,2.152836432,0.053789403,0,,08/04/2020,,,-1,2,FALSE,33,6,1607,225,225,DOCKING,12.86272727,13.59924715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-ceadbd93-3,CHA-KIN-ceadbd93,O=C(Nc1cnccc1CO)C(O)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and N-[4-(hydroxymethyl)pyridin-3-yl] linked to cyclohexane identified as good central scaffold with many analogues already listed in REAL database. Further trial mods tested within SeeSAR identified 5 similar analogues also available from Chemspace REAL database. I then played with the best molecule in SeeSAR trialling various alternative elaborations instead of the hydroxymethyl substituent on the pyridine ring First 5 of submitted set are all listed in Chemspace REAL database. This set all span from nM to low uM in SeeSAR affinity estimate. Chemspace IDs: CSCR00015600274 / Enamine Z1551628986 CSCR01640577599 / Enamine Z3542454033 CSCR00029367120 / Enamine Z1784165492 CSCR00045253863 / Enamine Z2635303491 CSCR00253153649 / Enamine Z2480367211 Cpd6 is not listed in the REAL database, but switching hydroxymethyl substituent for hydroxy-ethyl methyl-urea looks particularly good with the -OH sitting nicely between the mainchain oxygen of L167 and sidechain oxygen of E166. SeeSAR predicted affinity low-mid nM. Cpd6 SeeSAR model uploaded",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,TRUE,TRUE,2.865531502,0.124339774,0,,08/04/2020,,,-1,2,FALSE,33,6,1607,225,225,DOCKING,12.86272727,13.59924715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-ceadbd93-4,CHA-KIN-ceadbd93,O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cnccc1CO,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and N-[4-(hydroxymethyl)pyridin-3-yl] linked to cyclohexane identified as good central scaffold with many analogues already listed in REAL database. Further trial mods tested within SeeSAR identified 5 similar analogues also available from Chemspace REAL database. I then played with the best molecule in SeeSAR trialling various alternative elaborations instead of the hydroxymethyl substituent on the pyridine ring First 5 of submitted set are all listed in Chemspace REAL database. This set all span from nM to low uM in SeeSAR affinity estimate. Chemspace IDs: CSCR00015600274 / Enamine Z1551628986 CSCR01640577599 / Enamine Z3542454033 CSCR00029367120 / Enamine Z1784165492 CSCR00045253863 / Enamine Z2635303491 CSCR00253153649 / Enamine Z2480367211 Cpd6 is not listed in the REAL database, but switching hydroxymethyl substituent for hydroxy-ethyl methyl-urea looks particularly good with the -OH sitting nicely between the mainchain oxygen of L167 and sidechain oxygen of E166. SeeSAR predicted affinity low-mid nM. Cpd6 SeeSAR model uploaded",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,TRUE,TRUE,2.872222255,0.054796744,0,,08/04/2020,,,-1,2,FALSE,33,6,1607,225,225,DOCKING,12.86272727,13.59924715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-ceadbd93-5,CHA-KIN-ceadbd93,N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and N-[4-(hydroxymethyl)pyridin-3-yl] linked to cyclohexane identified as good central scaffold with many analogues already listed in REAL database. Further trial mods tested within SeeSAR identified 5 similar analogues also available from Chemspace REAL database. I then played with the best molecule in SeeSAR trialling various alternative elaborations instead of the hydroxymethyl substituent on the pyridine ring First 5 of submitted set are all listed in Chemspace REAL database. This set all span from nM to low uM in SeeSAR affinity estimate. Chemspace IDs: CSCR00015600274 / Enamine Z1551628986 CSCR01640577599 / Enamine Z3542454033 CSCR00029367120 / Enamine Z1784165492 CSCR00045253863 / Enamine Z2635303491 CSCR00253153649 / Enamine Z2480367211 Cpd6 is not listed in the REAL database, but switching hydroxymethyl substituent for hydroxy-ethyl methyl-urea looks particularly good with the -OH sitting nicely between the mainchain oxygen of L167 and sidechain oxygen of E166. SeeSAR predicted affinity low-mid nM. Cpd6 SeeSAR model uploaded",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,TRUE,TRUE,2.756026727,0.054161713,0,,08/04/2020,,,-1,2,FALSE,33,6,1607,225,225,DOCKING,12.86272727,13.59924715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-ceadbd93-6,CHA-KIN-ceadbd93,O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and N-[4-(hydroxymethyl)pyridin-3-yl] linked to cyclohexane identified as good central scaffold with many analogues already listed in REAL database. Further trial mods tested within SeeSAR identified 5 similar analogues also available from Chemspace REAL database. I then played with the best molecule in SeeSAR trialling various alternative elaborations instead of the hydroxymethyl substituent on the pyridine ring First 5 of submitted set are all listed in Chemspace REAL database. This set all span from nM to low uM in SeeSAR affinity estimate. Chemspace IDs: CSCR00015600274 / Enamine Z1551628986 CSCR01640577599 / Enamine Z3542454033 CSCR00029367120 / Enamine Z1784165492 CSCR00045253863 / Enamine Z2635303491 CSCR00253153649 / Enamine Z2480367211 Cpd6 is not listed in the REAL database, but switching hydroxymethyl substituent for hydroxy-ethyl methyl-urea looks particularly good with the -OH sitting nicely between the mainchain oxygen of L167 and sidechain oxygen of E166. SeeSAR predicted affinity low-mid nM. Cpd6 SeeSAR model uploaded",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.43204257,0.26555592,3,,08/04/2020,,,-1,2,FALSE,33,6,1607,225,225,DOCKING,12.86272727,13.59924715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CON-WAB-e9a28e0b-1,CON-WAB-e9a28e0b,O=C1CCN(CC2C=C3CCCC(CC(=O)NC4CCCNC4)C3C2)CC1,,Connor Rotterman,FALSE,FALSE,FALSE,FALSE,FALSE,This conformation seems like it fits the active site really well. These are slightly different molecules based on the same fragments,,,"x0387,x0678",,,,,,,FALSE,FALSE,4.239251713,0.82616335,,,08/04/2020,,,-1,2,FALSE,3,2,134,21,21,MANUAL_POSSIBLY,7.362727273,9.206190909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CON-WAB-e9a28e0b-2,CON-WAB-e9a28e0b,O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCNC2)CCC3)CC1,,Connor Rotterman,FALSE,FALSE,FALSE,FALSE,FALSE,This conformation seems like it fits the active site really well. These are slightly different molecules based on the same fragments,,,"x0387,x0678",,,,,,,FALSE,FALSE,3.306742603,0.36062968,2,,08/04/2020,,,-1,2,FALSE,3,2,134,21,21,MANUAL_POSSIBLY,7.362727273,9.206190909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRE-WAB-9b73098a-1,DRE-WAB-9b73098a,CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1,,Drew Stanton Wabash College,FALSE,FALSE,FALSE,FALSE,FALSE,"I chose these two fragments (0072 and 0434) to use because (after using Chimera and analyzing it by eye) I found that those two fragment almost overlap perfectly. Thus, I combined the two phenyl sections of the two fragments (that almost overlapped). There is one difference with a carbon and nitrogen atom in that overlap, but I don't see this significantly affecting the inhibitor overall. Also, they weren't perfectly overlapped, but I saw the space as so small that the little bit of shifting wouldn't affect any of the bonding with the inhibitor significantly enough as well",,,"x0072,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.154044201,0.24344411,2,,08/04/2020,,,-1,2,FALSE,3,1,583,100,100,MANUAL_POSSIBLY,12.7444898,10.49098571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAM-STU-3ef21e73-1,CAM-STU-3ef21e73,CCNc1ccc(C)cc1CN1CCC(O)CC1,,Cameron Martin,FALSE,FALSE,FALSE,FALSE,FALSE,"I did these by eye and noticing that the two fragments x0305 and x0387 had significant overlap in their location at the active site. By substituting out the 5 membered ring in x0387 for the 6 member ring in x0305, the overall structure overlapped nicely and fit well into the pockets of the active site. The other two fragments x0387 and x0195 also had very good overlap as well with a little displacement. Both ring of these two fragments fit into the active site and by combining the two fragments it creates more specificity and the rings give it more rigidity allowing it to be specific for this site",,,"x0195,x0305,x0387",,,,,,,FALSE,FALSE,2.075432621,0.13271394,1,,08/04/2020,,,-1,2,FALSE,3,2,608,109,109,MANUAL_POSSIBLY,11.91636364,9.881045455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAM-STU-3ef21e73-2,CAM-STU-3ef21e73,NS(=O)(=O)C1=CC2C(C=C1)CCCN2CN1CCC(=O)CC1,,Cameron Martin,FALSE,FALSE,FALSE,FALSE,FALSE,"I did these by eye and noticing that the two fragments x0305 and x0387 had significant overlap in their location at the active site. By substituting out the 5 membered ring in x0387 for the 6 member ring in x0305, the overall structure overlapped nicely and fit well into the pockets of the active site. The other two fragments x0387 and x0195 also had very good overlap as well with a little displacement. Both ring of these two fragments fit into the active site and by combining the two fragments it creates more specificity and the rings give it more rigidity allowing it to be specific for this site",,,"x0195,x0305,x0387",,,,,,,FALSE,FALSE,4.066919784,1,,,08/04/2020,,,-1,2,FALSE,3,2,608,109,109,MANUAL_POSSIBLY,11.91636364,9.881045455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRE-WAB-eb790b7a-1,DRE-WAB-eb790b7a,Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1,,Drew Stanton Wabash College,FALSE,FALSE,FALSE,FALSE,FALSE,"I chose these two fragments (0072 and 0107) to use because (after using Chimera and analyzing it by eye) I found that those two fragments (if combined with an extra C-C bond) would match almost perfectly to create a (seemingly) effective inhibitor. The farthest carbon on the carbonyl end (of the 107 fragment) is 1. 535 Amu away from the carbon attaching the phenyl group to the rest of the chain (of residue 0072). This almost matches perfectly with the 1. 52 Amu of a regular C-C bond, meaning that connecting these two fragments with a C-C bond should end up working perfectly (since the difference in distances in negligible), thus making this noncovalent inhibitor seem effective",,,"x0072,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,2.649769767,0.20105325,1,,08/04/2020,,,-1,2,FALSE,3,1,687,117,117,MANUAL_POSSIBLY,16.7016092,11.6797977,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-WAB-5f511e4e-1,JOR-WAB-5f511e4e,CC(NCCc1cccc(CC(=O)N2C=CN(C)C=C2)c1)c1ccccc1F,,Jordan Scott,FALSE,FALSE,FALSE,FALSE,FALSE,I fused the overlapping rings from the two fragments. They were in close enough proximity to where the structures should be maintained and they have the interactions from both,,,"x0305,x0426,x1093,x1249",,,,,,,FALSE,FALSE,3.272927539,0.6059224,,,08/04/2020,,,-1,2,FALSE,3,2,177,29,29,MANUAL_POSSIBLY,7.81,9.1175,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-WAB-5f511e4e-2,JOR-WAB-5f511e4e,CCNC(NC(=O)N1C=COC=C1)c1ccc(N)cc1,,Jordan Scott,FALSE,FALSE,FALSE,FALSE,FALSE,I fused the overlapping rings from the two fragments. They were in close enough proximity to where the structures should be maintained and they have the interactions from both,,,"x0305,x0426,x1093,x1249",,,,,,,FALSE,FALSE,3.914014818,0.796968,,,08/04/2020,,,-1,2,FALSE,3,2,177,29,29,MANUAL_POSSIBLY,7.81,9.1175,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUN-WAB-7263dfed-1,HUN-WAB-7263dfed,NC(C(=O)O)C(O)c1cccc(O)c1,,Hunter Bates,FALSE,FALSE,FALSE,FALSE,FALSE,"I chose to use Phenylalanine as a basis for my design because it is non-polar, which allows it to exist around the negatively charged atmosphere created by three oxygens. Additionally, Phe aromaticity provides resonance support. I added three hydroxyl groups for proton donating capabilities disregard the pdb file",,,"x0107,x0195",,,,,,,TRUE,TRUE,2.861722489,0.13887197,0,,08/04/2020,,,-1,2,FALSE,4,1,315,48,48,MANUAL_POSSIBLY,13.97585034,12.50275578,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZAC-WAB-3baddbb3-1,ZAC-WAB-3baddbb3,CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)C1CCCCC1,,Zach Hogan,FALSE,FALSE,FALSE,FALSE,FALSE,"I examined fragments x0072 and x0678, and tried to incorporate parts of both to attach to different regions of the active site. I examined fragments x0072, x0678, and x1093, and tried to incorporate parts of them to attach to different regions of the active site",,,"x0072,x1093,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.878305329,0.19960979,1,,08/04/2020,,,-1,2,FALSE,5,2,535,213,213,MANUAL_POSSIBLY,73.68372549,28.15166471,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUN-WAB-acb6a578-1,HUN-WAB-acb6a578,NCC(N)C(=O)O,,Hunter Bates,FALSE,FALSE,FALSE,FALSE,FALSE,I chose to use alanine as my foundation for its non-polar character and hydroxyl group that may donate a proton to the negatively charged oxygen. I added an amine group to the alanine methyl side chain in hopes that the positive character will balance the newly formed negative charge from oxygen,,,"x0072,x0107",,,,,,,TRUE,TRUE,2.983514893,0,0,,08/04/2020,,,-1,2,FALSE,4,1,298,51,51,MANUAL_POSSIBLY,14.03230769,11.60648462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZAC-WAB-2baeb60f-1,ZAC-WAB-2baeb60f,CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1,,Zach Hogan,FALSE,FALSE,FALSE,FALSE,FALSE,"I examined fragments x0072, x0678, and x1093, and tried to incorporate parts of them to attach to different regions of the active site. I examined fragments x0072, x0678, and x1093, and tried to incorporate parts of them to attach to different regions of the active site",,,"x0072,x1093,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.212109068,0.2685805,2,,08/04/2020,,,-1,2,FALSE,5,2,551,218,218,MANUAL_POSSIBLY,74.82439614,28.32065652,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-6d173bb5-1,CHA-KIN-6d173bb5,NS(=O)(=O)CCCN(C(=O)Nc1cnccc1CNC(=O)NCCO)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined The two compounds submitted here have elaborations extending from the linker ureido group designed to make bidentate hydrogen bonds with the sidechain of N142 as well as a hydroxy-ethyl methylurea substituent on the pyridyl ring to pick up extra contacts with the sidechain of E166 and main-chain oxygen/nitrogen atoms presented by the L167-G170 loop. Both compounds have low picomolar - nanomolar affinity prediction in SeeSAR, compound 1 (sulphonamide) better than compound 2 (amide). The SeeSAR models of compounds1 & 2 give CSMlig scores of 8. 9 and 9. 6 respectively so inverting the affinity order, but also suggesting picomolar - low nanomolar affinity",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.748283544,0.31520966,3,,08/04/2020,,,-1,2,FALSE,33,2,1448,218,218,DOCKING,14.67166667,13.01430741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-6d173bb5-2,CHA-KIN-6d173bb5,NC(=O)CCCN(C(=O)Nc1cnccc1CNC(=O)NCCO)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined The two compounds submitted here have elaborations extending from the linker ureido group designed to make bidentate hydrogen bonds with the sidechain of N142 as well as a hydroxy-ethyl methylurea substituent on the pyridyl ring to pick up extra contacts with the sidechain of E166 and main-chain oxygen/nitrogen atoms presented by the L167-G170 loop. Both compounds have low picomolar - nanomolar affinity prediction in SeeSAR, compound 1 (sulphonamide) better than compound 2 (amide). The SeeSAR models of compounds1 & 2 give CSMlig scores of 8. 9 and 9. 6 respectively so inverting the affinity order, but also suggesting picomolar - low nanomolar affinity",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.626828422,0.2762417,3,,08/04/2020,,,-1,2,FALSE,33,2,1448,218,218,DOCKING,14.67166667,13.01430741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-04ae69e8-1,CHA-KIN-04ae69e8,NC(=O)CCNS(=O)(=O)CCCN(C(=O)Nc1cnccc1CNC(=O)NCCc1ccn[nH]1)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined Bit of a monster, but continuing from my previous set looked at alternatives to the ethyl-hydroxy ureido substituent and further extension of the sulphonamide. Compound submitted here has low picomolar - nanomolar affinity prediction in SeeSAR and picomolar affinity prediction in CSM-lig (score 9. 3)",,,"x0072,x0107,x0970",,,,,,,FALSE,FALSE,3.111069905,0.32706645,4,,08/04/2020,,,-1,2,FALSE,33,1,1060,160,160,DOCKING,13.57322785,12.71097342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-cd2ef30b-1,CHA-KIN-cd2ef30b,Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCCC(N)=O)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined 1st above compound has pico-nanomolar affinity prediction in SeeSAR and a score of 9. 3 in CSM-lig. 2nd compound has pico-nanomolar affinity prediction in SeeSAR and a score of 11. 3 in CSM-lig. 3rd compound has nanomolar affinity in SeeSAR due to small close proximity clash in the ethyl pyrazole extension, but this looks resolvable with small movement of surrounding protein and the extra linker carbon allows bidentate interaction of the pyrazole nitrogens with adjacent T26 main-chain nitogen and T24 main-chain oxygen. CSMlig score 11. 3 All 3 ligands are in the uploaded pdb, NC1-3 = compound 1-3. Datawarrior does not identify any nasty functional groups or known tumurogenic / mutagenic / reproductive affect / irritant motifs",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.62435552,0.24120674,2,,08/04/2020,,,-1,2,FALSE,33,3,1489,228,228,DOCKING,13.56459351,13.21587861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-cd2ef30b-2,CHA-KIN-cd2ef30b,Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCc1ccn[nH]1)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined 1st above compound has pico-nanomolar affinity prediction in SeeSAR and a score of 9. 3 in CSM-lig. 2nd compound has pico-nanomolar affinity prediction in SeeSAR and a score of 11. 3 in CSM-lig. 3rd compound has nanomolar affinity in SeeSAR due to small close proximity clash in the ethyl pyrazole extension, but this looks resolvable with small movement of surrounding protein and the extra linker carbon allows bidentate interaction of the pyrazole nitrogens with adjacent T26 main-chain nitogen and T24 main-chain oxygen. CSMlig score 11. 3 All 3 ligands are in the uploaded pdb, NC1-3 = compound 1-3. Datawarrior does not identify any nasty functional groups or known tumurogenic / mutagenic / reproductive affect / irritant motifs",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.810013568,0.2138736,2,,08/04/2020,,,-1,2,FALSE,33,3,1489,228,228,DOCKING,13.56459351,13.21587861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-cd2ef30b-3,CHA-KIN-cd2ef30b,Cc1ccncc1NC(=O)N(CCCS(=O)(=O)NCCc1ccn[nH]1)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined 1st above compound has pico-nanomolar affinity prediction in SeeSAR and a score of 9. 3 in CSM-lig. 2nd compound has pico-nanomolar affinity prediction in SeeSAR and a score of 11. 3 in CSM-lig. 3rd compound has nanomolar affinity in SeeSAR due to small close proximity clash in the ethyl pyrazole extension, but this looks resolvable with small movement of surrounding protein and the extra linker carbon allows bidentate interaction of the pyrazole nitrogens with adjacent T26 main-chain nitogen and T24 main-chain oxygen. CSMlig score 11. 3 All 3 ligands are in the uploaded pdb, NC1-3 = compound 1-3. Datawarrior does not identify any nasty functional groups or known tumurogenic / mutagenic / reproductive affect / irritant motifs",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.844400333,0.2412468,2,,08/04/2020,,,-1,2,FALSE,33,3,1489,228,228,DOCKING,13.56459351,13.21587861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNI-33d4332f-1,VIC-UNI-33d4332f,CC(=O)NCCC1=NC2C=CC=C(CN3CCN(C(C)=O)CC3)C2=C1,,Victor Lopes Rangel,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule 1) The melatonin-like fragment x0104 and the covalent x0830 fragment superpose perfectly in their aromatic regions. The designed molecule would interact covalently with C145 and the melatonin-like interactions would drive its positioning in the active site. This would be a perfect example of fragment tethering. 2) Other possibilities would be to remove the non-interacting tail of the melatolin-like fragment;.,,,"x0104,x0830",,,,,,,FALSE,FALSE,3.691096669,0.88135713,,,10/04/2020,,,-1,2,FALSE,2,2,429,60,60,MANUAL_POSSIBLY,11.87222951,12.26604623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNI-33d4332f-2,VIC-UNI-33d4332f,CC(=O)N1CCN(CC2=CC=CC3N=C(CCN)C=C23)CC1,,Victor Lopes Rangel,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule 1) The melatonin-like fragment x0104 and the covalent x0830 fragment superpose perfectly in their aromatic regions. The designed molecule would interact covalently with C145 and the melatonin-like interactions would drive its positioning in the active site. This would be a perfect example of fragment tethering. 2) Other possibilities would be to remove the non-interacting tail of the melatolin-like fragment;.,,,"x0104,x0830",,,,,,,FALSE,FALSE,3.794441813,0.8544232,,,10/04/2020,,,-1,2,FALSE,2,2,429,60,60,MANUAL_POSSIBLY,11.87222951,12.26604623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-GRO-516f90f3-1,CHR-GRO-516f90f3,O=C(/C=C1\C(=O)N(C(=O)CCl)c2ccccc21)c1ccccc1,,Christian Becerra,FALSE,FALSE,FALSE,FALSE,FALSE,"Docked with MPro SARSCov2 (6YB7 PDB code) with covalent inhibitory fragments alpha-chloro-acetyl, and alpha-beta unsaturated amide. Fragment x0072 was selected, but was not considered any of fragments sugested Easily synthesizable from isatine, then condensation with acetophenone, and last, acylation with chloroacetyl chloride",,,x0072,,,,,,,FALSE,FALSE,2.367653856,0.081067376,0,,10/04/2020,,,-1,2,FALSE,5,1,328,42,42,DOCKING,18.92418605,14.25034186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-9fce0577-1,RAF-POL-9fce0577,O=C(N[C@@H]1CC12CC2)c1cc(O)nc(C2CC2)c1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible amino acid residues, average dG +- 7. 0 kcal/mol.",,,x0967,,,,,,,FALSE,FALSE,3.837581568,0.12405507,0,,10/04/2020,,,-1,2,FALSE,37,5,82,14,14,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-9fce0577-2,RAF-POL-9fce0577,NCCNC(=O)N1CC(=O)Nc2ccccc2C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible amino acid residues, average dG +- 7. 0 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,2.256760222,0.05594917,0,,10/04/2020,,,-1,2,FALSE,37,5,82,14,14,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-9fce0577-3,RAF-POL-9fce0577,O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CCn2cncc2C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible amino acid residues, average dG +- 7. 0 kcal/mol.",,,x0967,,,,,,,FALSE,FALSE,3.865386735,0.19448456,0,,10/04/2020,,,-1,2,FALSE,37,5,82,14,14,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-9fce0577-4,RAF-POL-9fce0577,C[C@@H]1CC[C@@H]1NC(=O)N1CC[C@H](c2nc[nH]n2)C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible amino acid residues, average dG +- 7. 0 kcal/mol.",,,x0967,,,,,,,FALSE,FALSE,3.982353225,0.23060665,1,,10/04/2020,,,-1,2,FALSE,37,5,82,14,14,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-9fce0577-5,RAF-POL-9fce0577,C[C@H]1NCC[C@@H]1C(=O)N1CCC[C@H]2CNC[C@H]21,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible amino acid residues, average dG +- 7. 0 kcal/mol.",,,x0967,,,,,,,FALSE,FALSE,4.009278739,0.28796852,1,,10/04/2020,,,-1,2,FALSE,37,5,82,14,14,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-545e4d08-1,HOL-KAN-545e4d08,O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"Pharmacophore screening based on fragments, followed by 3D filtering. Manually changed to increase solubility and improve hydrogen bonding.",,,"x0397,x0434",,,,,,,FALSE,FALSE,3.084306142,0.5878845,,,10/04/2020,,,-1,2,FALSE,12,1,141,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-b6135d2e-1,HOL-KAN-b6135d2e,O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c(F)c(F)c1O,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"Pharmacophore search based on fragments, followed by 3D filtering, and manual design of covalent warheads",,,"x0397,x0434",,,,,,,FALSE,FALSE,3.304917079,0.4962951,5,,10/04/2020,,,-1,2,FALSE,12,3,107,15,15,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-b6135d2e-2,HOL-KAN-b6135d2e,O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c2c(c1O)O2,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"Pharmacophore search based on fragments, followed by 3D filtering, and manual design of covalent warheads",,,"x0397,x0434",,,,,,,FALSE,FALSE,3.380378275,0.7388507,,,10/04/2020,,,-1,2,FALSE,12,3,107,15,15,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-b6135d2e-3,HOL-KAN-b6135d2e,O=Cc1cc(O)c(C(=O)c2cc(-n3nc4ccc(O)cc4n3)c(O)cc2O)cc1-n1nc2ccc(O)cc2n1,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"Pharmacophore search based on fragments, followed by 3D filtering, and manual design of covalent warheads",,,"x0397,x0434",,,,,,,FALSE,FALSE,3.250845804,0.6294767,,,10/04/2020,,,-1,2,FALSE,12,3,107,15,15,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-1,WAR-XCH-e55cba98,Cc1ncc(C2(NC3(C#Cc4ccccn4)CCCC3)CCCCC2)s1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,3.347639679,0.16185394,2,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-2,WAR-XCH-e55cba98,CC(=O)NCCc1c[nH]c2c(C3(C#Cc4ccccn4)CCCC3)cc(F)cc12,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,3.061747339,0.25244233,2,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-3,WAR-XCH-e55cba98,CC(=O)NCCc1c[nH]c2c(C3(c4cccnc4)CCCCC3)cc(F)cc12,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,2.778380194,0.23092532,2,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-4,WAR-XCH-e55cba98,O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCCC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,3.0537355,0.32532638,3,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-5,WAR-XCH-e55cba98,CC(=O)NCCc1c[nH]c2c(C3(C#CC4CCCNC4)CCCCC3)cc(F)cc12,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,3.728926175,0.8603021,,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-6,WAR-XCH-e55cba98,O=C(CCl)N1CCC(NC2(C#CC3CCCCN3)CCCCC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,3.655566952,0.36951658,4,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-7,WAR-XCH-e55cba98,Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,3.244593544,0.1603262,2,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-8,WAR-XCH-e55cba98,O=S(=O)(c1ccsc1)N1CCN(C2(C#Cc3ccccn3)CCCC2)CC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,3.069058386,0.32599103,3,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-9,WAR-XCH-e55cba98,Cc1ccncc1NC(=O)NC1(c2cccnc2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,2.491221288,0.11315307,1,,10/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-11,WAR-XCH-e55cba98,Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,2.305390386,0.08649398,1,,11/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-12,WAR-XCH-e55cba98,NS(=O)(=O)c1cccc(C2(C#Cc3ccccn3)CCCC2)c1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,,FALSE,FALSE,2.741218794,0.23366812,2,,11/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WAR-XCH-e55cba98-13,WAR-XCH-e55cba98,O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1,,Warren Thompson,TRUE,FALSE,FALSE,FALSE,FALSE,"1. Developed model to estimate Hybrid2 score based on John Chodera's Moonshot submissions docking scores. 2. Selected top 40 Hybrid2 compound designs and used BRICS algo to decompose and build new frags 3. Filtered using Lipinski rule of five 4. Filtered by selecting compounds that have not been submitted by comparing to John's docking list 5. Selected a range of compounds to cover predicted docking scores between -11. 83 and -9. 85 with predictions shown below in order of compound submission. Expect to see some differences but keen to see if trend predicted is observed. Pred Hybrid2: -11. 83, -11. 73, -11. 63, -11. 59, -11. 58, -10. 96, -10. 89, -10. 55, -10. 22, -10. 02, -9. 93, -9. 90, -9. 85.",,,"x0678,x0946",,,,,,3-aminopyridine-like,FALSE,FALSE,3.032486997,0.4531321,,,11/04/2020,,,-1,2,FALSE,236,12,702,125,125,DOCKING,6.243992529,12.27404076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-UNK-90efdc9b-1,SID-UNK-90efdc9b,N#Cc1c([C@H]2CN(C(=N)N)C[C@@H](C(=O)CCl)N2CCc2c[nH]c3ncccc23)[nH]c2cc(S(N)(=O)=O)ccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"My design rationale was primarily to connect the fragments ""by eye"", but with the assistance of visualization tools such as UCSF Chimera, minimization using smina, and (QM)MM energy minimization using AmberTools suite of applications (antechamber, sander, sqm, etc) I have written a blog post here (https://www. sidneypaulymer. com/posts/covid-19-therapeutics-design-of-inhibitors-of-the-sars-cov-2-main-protease) with additional insights. If the reviewers are interested in any of the other candidates referenced in the Appendix of my blog post, please contact me and I can send a PDB file of the protein/ligand complex of interest",,,"x0305,x0946,x0991,x1093",,,,,,,FALSE,FALSE,4.245810446,0.89812285,,,11/04/2020,,,-1,2,FALSE,93,2,633,91,91,MANUAL_POSSIBLY,24.99818182,12.45787727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-UNK-90efdc9b-2,SID-UNK-90efdc9b,C[C@]1(c2cc(C#N)c3ccc(S(N)(=O)=O)cc3c2)C[C@](Cc2c[nH]c3ncccc23)(C(=O)CCl)C[C@@H]1CC(=N)N,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"My design rationale was primarily to connect the fragments ""by eye"", but with the assistance of visualization tools such as UCSF Chimera, minimization using smina, and (QM)MM energy minimization using AmberTools suite of applications (antechamber, sander, sqm, etc) I have written a blog post here (https://www. sidneypaulymer. com/posts/covid-19-therapeutics-design-of-inhibitors-of-the-sars-cov-2-main-protease) with additional insights. If the reviewers are interested in any of the other candidates referenced in the Appendix of my blog post, please contact me and I can send a PDB file of the protein/ligand complex of interest",,,"x0305,x0946,x0991,x1093",,,,,,,FALSE,FALSE,4.56682348,1,,,11/04/2020,,,-1,2,FALSE,93,2,633,91,91,MANUAL_POSSIBLY,24.99818182,12.45787727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, REN-UFA-aaaed2d6-1,REN-UFA-aaaed2d6,CN(C)C/C=C/C(=O)N1Cc2ccccc2C(c2ccccc2)C1,,Renato Freitas,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment x1392 was selected as the base structure to look for acrylamide and alpha-ketoamide analogs with substituents that fill the S1 pocket. The compounds were selected using template docking and visual inspection All the submitted structures were found either on Enamine Real database or Real Space with the following IDs: Z1239843984, s_22____2019588____12103080, Z1982193847, s_22____2019588____12103050, Z2377567082, Z2314958464",,,x1392,,,,,,,TRUE,TRUE,2.864807447,0.15962279,1,,11/04/2020,,,-1,2,FALSE,6,6,437,56,56,DOCKING,12.75,11.51047857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, REN-UFA-aaaed2d6-2,REN-UFA-aaaed2d6,C=C(CCN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1,,Renato Freitas,FALSE,TRUE,FALSE,FALSE,FALSE,"Fragment x1392 was selected as the base structure to look for acrylamide and alpha-ketoamide analogs with substituents that fill the S1 pocket. The compounds were selected using template docking and visual inspection All the submitted structures were found either on Enamine Real database or Real Space with the following IDs: Z1239843984, s_22____2019588____12103080, Z1982193847, s_22____2019588____12103050, Z2377567082, Z2314958464",,,x1392,,,,,,,TRUE,TRUE,2.979410212,0.12443979,0,,11/04/2020,17/04/2020,,-1,2,FALSE,6,6,437,56,56,DOCKING,12.75,11.51047857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, REN-UFA-aaaed2d6-3,REN-UFA-aaaed2d6,C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1,,Renato Freitas,FALSE,TRUE,TRUE,FALSE,FALSE,"Fragment x1392 was selected as the base structure to look for acrylamide and alpha-ketoamide analogs with substituents that fill the S1 pocket. The compounds were selected using template docking and visual inspection All the submitted structures were found either on Enamine Real database or Real Space with the following IDs: Z1239843984, s_22____2019588____12103080, Z1982193847, s_22____2019588____12103050, Z2377567082, Z2314958464",,,x1392,,,,,,,TRUE,TRUE,2.962242436,0,0,,11/04/2020,17/04/2020,20/05/2020,2,2,FALSE,6,6,437,56,56,DOCKING,12.75,11.51047857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, REN-UFA-aaaed2d6-4,REN-UFA-aaaed2d6,O=C(/C=C/Cn1cncn1)N1Cc2ccccc2C(c2ccccc2)C1,,Renato Freitas,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragment x1392 was selected as the base structure to look for acrylamide and alpha-ketoamide analogs with substituents that fill the S1 pocket. The compounds were selected using template docking and visual inspection All the submitted structures were found either on Enamine Real database or Real Space with the following IDs: Z1239843984, s_22____2019588____12103080, Z1982193847, s_22____2019588____12103050, Z2377567082, Z2314958464",,,x1392,,,,,,,FALSE,FALSE,3.063784708,0.15990067,1,,11/04/2020,,,-1,2,FALSE,6,6,437,56,56,DOCKING,12.75,11.51047857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, REN-UFA-aaaed2d6-5,REN-UFA-aaaed2d6,CNCCN(C)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1,,Renato Freitas,FALSE,TRUE,TRUE,FALSE,FALSE,"Fragment x1392 was selected as the base structure to look for acrylamide and alpha-ketoamide analogs with substituents that fill the S1 pocket. The compounds were selected using template docking and visual inspection All the submitted structures were found either on Enamine Real database or Real Space with the following IDs: Z1239843984, s_22____2019588____12103080, Z1982193847, s_22____2019588____12103050, Z2377567082, Z2314958464",,,x1392,,,,,,,TRUE,TRUE,2.948042332,0,0,,11/04/2020,29/04/2020,26/05/2020,2,2,FALSE,6,6,437,56,56,DOCKING,12.75,11.51047857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, REN-UFA-aaaed2d6-6,REN-UFA-aaaed2d6,CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1,,Renato Freitas,FALSE,TRUE,TRUE,FALSE,FALSE,"Fragment x1392 was selected as the base structure to look for acrylamide and alpha-ketoamide analogs with substituents that fill the S1 pocket. The compounds were selected using template docking and visual inspection All the submitted structures were found either on Enamine Real database or Real Space with the following IDs: Z1239843984, s_22____2019588____12103080, Z1982193847, s_22____2019588____12103050, Z2377567082, Z2314958464",,,x1392,,,,,,,TRUE,TRUE,2.92591466,0,0,,11/04/2020,29/04/2020,26/05/2020,2,2,FALSE,6,6,437,56,56,DOCKING,12.75,11.51047857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-f512e507-1,CHA-KIN-f512e507,Cc1ccncc1NC(=O)N(CCCNS(N)(=O)=O)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined Submitted compounds are similar to my last set (CHA-KIN-cd2), with pico-nanomolar affinity prediction in SeeSAR and CSM-lig scores ranging from 10. 1 to 11. 3, but the switch from sulphonamide to aminosulphonamide with a longer linker substantially reduces the complexity of synthesis. The 4 carbon spacer works better than the three carbon spacer, especially with the methylaminosulphonamide (compound 3), but not by much. I think synthesis should be trivial from reaction of 2,2,2-trifluoroethyl N-(4-methylpyridin-3-yl)carbamate (Chemspace CSC000718010 / EN300-174938, BD00996717) with the relevant substituted amino-cyclohexane, but am not completely sure re the reactivity of the aminosulphonamide N-[3-(cyclohexylamino)propyl]aminosulfonamide (Chemspace CSC017485300 / BBV-47370184) is a purchasable building block from UORSY. A Representative SeeSAR model ouptut (compound3) has been uploaded with this submission",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.535791456,0.1379104,1,,11/04/2020,,,-1,2,FALSE,33,3,1681,240,240,DOCKING,15.24534387,13.69134047,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-f512e507-2,CHA-KIN-f512e507,Cc1ccncc1NC(=O)N(CCCCNS(N)(=O)=O)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined Submitted compounds are similar to my last set (CHA-KIN-cd2), with pico-nanomolar affinity prediction in SeeSAR and CSM-lig scores ranging from 10. 1 to 11. 3, but the switch from sulphonamide to aminosulphonamide with a longer linker substantially reduces the complexity of synthesis. The 4 carbon spacer works better than the three carbon spacer, especially with the methylaminosulphonamide (compound 3), but not by much. I think synthesis should be trivial from reaction of 2,2,2-trifluoroethyl N-(4-methylpyridin-3-yl)carbamate (Chemspace CSC000718010 / EN300-174938, BD00996717) with the relevant substituted amino-cyclohexane, but am not completely sure re the reactivity of the aminosulphonamide N-[3-(cyclohexylamino)propyl]aminosulfonamide (Chemspace CSC017485300 / BBV-47370184) is a purchasable building block from UORSY. A Representative SeeSAR model ouptut (compound3) has been uploaded with this submission",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.544648035,0.21518229,2,,11/04/2020,,,-1,2,FALSE,33,3,1681,240,240,DOCKING,15.24534387,13.69134047,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHA-KIN-f512e507-3,CHA-KIN-f512e507,CNS(=O)(=O)NCCCCN(C(=O)Nc1cnccc1C)C1CCCCC1,,Charlie Nichols,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein model x967: Sidechains of M49 and M165 have rotated to create a more open pocket. Sidechain of N142 also flipped providing different H-bond opportunities. Fragment expansion: Ligands based on extension of pyridyl fragment of x107 into pocket between M49 and M165 using position of benzyl group of x72 as an initial guide. Fragments found by searching REAL database, various sets aligned in Pharmit using x967 receptor model and x107 and x72 ligands to define pharmacophore features. Top set screened through SeeSAR and SeeSAR models also checked with CSM-lig. Cyclohexane linked to x107 pyridyl moiety by ureido group makes an excellent core scaffold. Elaborations from the pyridyl ring, ureido nitrogens and cyclohexyl ring system examined Submitted compounds are similar to my last set (CHA-KIN-cd2), with pico-nanomolar affinity prediction in SeeSAR and CSM-lig scores ranging from 10. 1 to 11. 3, but the switch from sulphonamide to aminosulphonamide with a longer linker substantially reduces the complexity of synthesis. The 4 carbon spacer works better than the three carbon spacer, especially with the methylaminosulphonamide (compound 3), but not by much. I think synthesis should be trivial from reaction of 2,2,2-trifluoroethyl N-(4-methylpyridin-3-yl)carbamate (Chemspace CSC000718010 / EN300-174938, BD00996717) with the relevant substituted amino-cyclohexane, but am not completely sure re the reactivity of the aminosulphonamide N-[3-(cyclohexylamino)propyl]aminosulfonamide (Chemspace CSC017485300 / BBV-47370184) is a purchasable building block from UORSY. A Representative SeeSAR model ouptut (compound3) has been uploaded with this submission",,,"x0072,x0107,x0967",,,,,,3-aminopyridine-like,FALSE,FALSE,2.628215436,0.22081198,2,,11/04/2020,,,-1,2,FALSE,33,3,1681,240,240,DOCKING,15.24534387,13.69134047,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROM-UNK-ef52a3c9-1,ROM-UNK-ef52a3c9,O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1,,Romain Lepage,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were grown until their binding affinity, estimated using SeeSAR, was in the nanomolar range. Only the structure for which the synthesis seems rapid were selected",,,"x0104,x0107,x0434",,,,,,,FALSE,FALSE,2.435871746,0.16039099,2,,11/04/2020,,,-1,2,FALSE,4,4,173,26,26,DOCKING,13.93777778,10.60064815,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROM-UNK-ef52a3c9-2,ROM-UNK-ef52a3c9,CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1,,Romain Lepage,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were grown until their binding affinity, estimated using SeeSAR, was in the nanomolar range. Only the structure for which the synthesis seems rapid were selected",,,"x0104,x0107,x0434",,,,,,,FALSE,FALSE,2.913119768,0.23777117,1,,11/04/2020,,,-1,2,FALSE,4,4,173,26,26,DOCKING,13.93777778,10.60064815,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROM-UNK-ef52a3c9-3,ROM-UNK-ef52a3c9,CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1,,Romain Lepage,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were grown until their binding affinity, estimated using SeeSAR, was in the nanomolar range. Only the structure for which the synthesis seems rapid were selected",,,"x0104,x0107,x0434",,,,,,,FALSE,FALSE,2.411913742,0.13375166,1,,11/04/2020,,,-1,2,FALSE,4,4,173,26,26,DOCKING,13.93777778,10.60064815,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROM-UNK-ef52a3c9-4,ROM-UNK-ef52a3c9,CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1,,Romain Lepage,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments were grown until their binding affinity, estimated using SeeSAR, was in the nanomolar range. Only the structure for which the synthesis seems rapid were selected",,,"x0104,x0107,x0434",,,,,,,FALSE,FALSE,2.045239463,0.13686241,1,,11/04/2020,,,-1,2,FALSE,4,4,173,26,26,DOCKING,13.93777778,10.60064815,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-17,DRA-CSI-3ab97369,Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules are chosen by viewing close parity between fragments and the synthesized molecules. Fragment containing aromatic substituent forms the hydrophobic interactions. HBA and HBD features of Non-covalent hits play a crucial role for hydrogen bond interaction with CYS 145. This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1385,x1402,x1351",,,,,,,TRUE,TRUE,2.184403339,0.080825105,0,,11/04/2020,,,-1,2,FALSE,71,22,785,328,328,MANUAL_POSSIBLY,120.4411315,34.29365107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-16,DRA-CSI-3ab97369,O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules are chosen by viewing close parity between fragments and the synthesized molecules. Fragment containing aromatic substituent forms the hydrophobic interactions. HBA and HBD features of Non-covalent hits play a crucial role for hydrogen bond interaction with CYS 145. This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1385,x1402,x1351",,,,,,,FALSE,FALSE,2.14557439,0.08255708,1,,11/04/2020,,,-1,2,FALSE,71,22,785,328,328,MANUAL_POSSIBLY,120.4411315,34.29365107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-13,DRA-CSI-3ab97369,O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCN(C(=O)c2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules are chosen by viewing close parity between fragments and the synthesized molecules. Fragment containing aromatic substituent forms the hydrophobic interactions. HBA and HBD features of Non-covalent hits play a crucial role for hydrogen bond interaction with CYS 145. This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1385,x1402,x1351",,,,,,,FALSE,FALSE,2.267460536,0.084418334,1,,11/04/2020,,,-1,2,FALSE,71,22,785,328,328,MANUAL_POSSIBLY,120.4411315,34.29365107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-14,DRA-CSI-3ab97369,O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules are chosen by viewing close parity between fragments and the synthesized molecules. Fragment containing aromatic substituent forms the hydrophobic interactions. HBA and HBD features of Non-covalent hits play a crucial role for hydrogen bond interaction with CYS 145. This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1385,x1402,x1351",,,,,,,FALSE,FALSE,2.082354257,0.08226643,1,,11/04/2020,,,-1,2,FALSE,71,22,785,328,328,MANUAL_POSSIBLY,120.4411315,34.29365107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-15,DRA-CSI-3ab97369,O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules are chosen by viewing close parity between fragments and the synthesized molecules. Fragment containing aromatic substituent forms the hydrophobic interactions. HBA and HBD features of Non-covalent hits play a crucial role for hydrogen bond interaction with CYS 145. This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1385,x1402,x1351",,,,,,,FALSE,FALSE,2.330991041,0.08246633,1,,11/04/2020,,,-1,2,FALSE,71,22,785,328,328,MANUAL_POSSIBLY,120.4411315,34.29365107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-45835252-1,ANT-OPE-45835252,O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,"Relevant paper: https://doi. org/10. 1016/j. chembiol. 2005. 12. 008 (no fragment used!).",,,x0434,,,,,,,FALSE,FALSE,2.049910187,0.08690171,1,,11/04/2020,,,-1,2,FALSE,42,2,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-45835252-2,ANT-OPE-45835252,O=C(On1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,"Relevant paper: https://doi. org/10. 1016/j. chembiol. 2005. 12. 008 (no fragment used!).",,,x0434,,,,,,,FALSE,FALSE,2.266855986,0.19983685,1,,11/04/2020,,,-1,2,FALSE,42,2,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-91aaf3ac-1,MED-UNK-91aaf3ac,N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2cccc(Br)c2)c2cccnc2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Grown from X_0434, aiming for ease of synthesis. Docked using Gold GoldPLP docking score = 84 pdb of complex included. pyridine H-Bonding same as X_0434",,,"x0434,x0692",,,,,,3-aminopyridine-like,FALSE,FALSE,3.971897549,0.45466208,2,,11/04/2020,,,-1,2,FALSE,1878,1,156,24,24,DOCKING,4.166666667,11.9283,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-8b115213-1,MED-UNK-8b115213,N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2-c2cocn2)c2cccnc2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Grown from X_0434, aiming for ease of synthesis. Docked using Gold Grown from X_0434, aiming for ease of synthesis. Docked using Gold. GoldPLP docking score = 83 pdb of complex included",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,4.281869,0.53063357,3,,11/04/2020,,,-1,2,FALSE,1878,1,193,30,30,DOCKING,3.78,10.85083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-55e26634-1,MED-UNK-55e26634,N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)[C@@H]1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Grown from X_0434, aiming for ease of synthesis. Docked using Gold GoldPLP docking score = 83 pdb of complex included. pyridine H-Bonding same as X_0434. note: parts of molecule appear overlapped in image",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,4.144297441,0.47791642,2,,11/04/2020,,,-1,2,FALSE,1878,1,210,32,32,DOCKING,5.8875,11.4348625,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-40f14d64-1,MED-UNK-40f14d64,N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Grown from X_0434, aiming for ease of synthesis. Docked using Gold GoldPLP docking score = 82 pdb of complex included",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.855385427,0.43287235,2,,11/04/2020,,,-1,2,FALSE,1878,1,120,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-cd1acb4a-1,MED-UNK-cd1acb4a,C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Grown from X_0434, aiming for ease of synthesis. Docked using Gold GoldPLP docking score = 82 pdb of complex included. pyridine H-Bonding same as X_0434",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,4.00066367,0.6177693,4,,11/04/2020,,,-1,2,FALSE,1878,1,156,24,24,DOCKING,4.166666667,11.9283,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIT-BIO-07fc9ad0-1,VIT-BIO-07fc9ad0,NC[C@H](N)[C@H]1OC(=O)C(N)=C1N,,vitamin biology,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye thought about vitamin c seems stable enough. not sure about the fragments",,,"x0107,x0426,x0691,x0786,x0946,x0981,x1249,x1311",,,,,,,FALSE,FALSE,4.539483646,0.88233185,,,12/04/2020,,,-1,2,FALSE,1,1,83,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-dac325de-1,KTA-UNK-dac325de,CN1CCCC1c1cccnc1,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,these compounds has similar Hansen Solubility Parameter values with other protease inhibitors.,,,x0072,,,,,,,TRUE,TRUE,2.499925511,0,0,,12/04/2020,,,-1,2,FALSE,12,3,96,12,12,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-dac325de-2,KTA-UNK-dac325de,c1ccc2[nH]ccc2c1,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,these compounds has similar Hansen Solubility Parameter values with other protease inhibitors.,,,x0072,,,,,,,TRUE,TRUE,1.739797238,0,0,,12/04/2020,,,-1,2,FALSE,12,3,96,12,12,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-dac325de-3,KTA-UNK-dac325de,c1ccncc1,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,these compounds has similar Hansen Solubility Parameter values with other protease inhibitors.,,,x0072,,,,,,,TRUE,TRUE,1.37176901,1,0,,12/04/2020,,,-1,2,FALSE,12,3,96,12,12,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-96ef4e68-1,KTA-UNK-96ef4e68,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,"It is well known that Catecin and its derivatives are good inhibitor to viruses. This batch is the top approximately 50 hits selected from the ChemSelleck Antiviral compound set (L7000) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers SD file available on request",,,,,,,,,,TRUE,TRUE,3.34409427,0,0,,12/04/2020,,,-1,2,FALSE,12,4,1241,494,494,MANUAL_POSSIBLY,178.5903333,42.41210417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-96ef4e68-2,KTA-UNK-96ef4e68,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,It is well known that Catecin and its derivatives are good inhibitor to viruses,,,x0072,,,,,,,TRUE,TRUE,3.73979509,0,0,,12/04/2020,,,-1,2,FALSE,12,4,81,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-96ef4e68-3,KTA-UNK-96ef4e68,CCCCCCCCCCCCCCCC(=O)Oc1c(O)ccc(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)c1O,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,It is well known that Catecin and its derivatives are good inhibitor to viruses,,,x0072,,,,,,,FALSE,FALSE,4.074282892,0.72969556,,,12/04/2020,,,-1,2,FALSE,12,4,81,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-bab12148-1,JOH-SUS-bab12148,C/C(O)=C(/C#N)C(=O)Nc1ccccc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"The core of teriflunomide (active metabolite of leflunomide) (it has a para-CF3). Exists as both cis- and trans- isomers and prodrug is an isoxazole precursor. Can this simple warheads be used to engage Cys in any interesting fragments? We have made teriflunomide and analogues in our lab and can send them once we're back ""Teriflunomide also has antiviral effects against numerous viruses including CMV, HSV1 and the BK virus, which it achieves by inhibiting viral replication by interfering with nucleocapsid tegumentation and hence virion assembly. 2010). ""Leflunomide: a drug with a potential beyond rheumatology"". Immunotherapy. 2 (5): 637–50. doi:10. 2217/imt. 10. 52. PMID 20874647. "" Live vaccines (like haemophilus influenzae type b vaccine and yellow fever vaccines) should be avoided due to the potential for severe infection due to the immunosuppressive nature of the treatment",,,x1351,,,,,,,FALSE,FALSE,2.059480586,0.1076497,0,,12/04/2020,,,-1,2,FALSE,251,1,889,138,138,MANUAL_POSSIBLY,10.08943574,13.00204232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUS-UNI-57125a42-1,JUS-UNI-57125a42,CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,,Justin Smith,FALSE,FALSE,FALSE,FALSE,FALSE,"Rationale: This tripeptide matches the three amino acids at the angiotensin I C-terminus. Pantoliano and coworkers speculated (in their 2004 publication on the crystallographic characterization of ACE2) that the conformational distortion induced in ACE2 by substrate binding (within the active site cleft) might be adequate to disfavor viral binding. They incidentally noted that ACE2 could operate on non-native substrates, and that catalytic efficiency processing angiotensin I was orders of magnitude less than that of angiotensin II, despite good binding. This may imply that simple peptides may function as quasi-inhibitors. To be clear, the goal here would be to induce the ""protected conformation"" of ACE2. This peptide is not intended to target viral proteins. (Fragment x0072 was arbitrarily selected just to be able to submit the form. ) If true, then perhaps simple digestion of protein could supply meaning levels of suitable peptides. This would suggest that diet may be a contributing factor to people's vastly differing levels of susceptibility to COVID-19. Otherwise, other modes of delivery could be considered (IV, aerosol). Furthermore, it will be noted that the aliphatic component of chloroquine is similar to remdesivir, nitazoxanide, and a number of other small molecules believed to have in vitro efficacy against SARS-CoV-2. This structure may actually fit well within what Pantoliano and coworkers called the ""Try510 lid"" of ACE2. A summary document is provided here: https://pdfhost. io/v/YJCy0DEiO_covid19pdf. pdf (I apologize for the crudeness of Figure 2 therein, given the specialization/sophistication of those with whom I am currently sharing!). Also, along the same lines you may be interested in these simple molecules which can probably be obtained in two steps from thymidine and adenine, respectively: CC1=CN(C(NC1=O)=O)[C@H]2C[C@@H]([C@H](O2)CN(CC)CC)O, CCN(CC)CCCCNC1=NC=NC2=C1N=CN2",,,x0072,,,,,,Ugi,FALSE,FALSE,3.148174707,0.23131198,1,,12/04/2020,,,-1,2,FALSE,1,1,1944,303,303,MANUAL_POSSIBLY,13.74708895,12.45951222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-1,FAR-UNI-736b943a,O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,FALSE,FALSE,3.299990556,0.41388726,3,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-2,FAR-UNI-736b943a,NC(=O)c1cccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)[C@@H](/C=C3\NCCc4cc(F)ccc43)C2)c1,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,FALSE,FALSE,3.667706231,0.77726287,,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-3,FAR-UNI-736b943a,CC(C)OC(=O)NC[C@H](C)OC(=O)Nc1ccc(Cl)cc1,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,FALSE,FALSE,2.547196894,0.23196389,1,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-4,FAR-UNI-736b943a,O=C(O)[C@@H]1CCCN1C(=O)C[C@@H](CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,TRUE,TRUE,3.580693531,0,0,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-5,FAR-UNI-736b943a,O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,TRUE,TRUE,3.389088844,0,0,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-6,FAR-UNI-736b943a,O=C(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)Nc1cccnc1,,Faraz Shaikh,FALSE,TRUE,TRUE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,FALSE,FALSE,3.763816988,0,0,,12/04/2020,29/04/2020,01/06/2020,3,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-7,FAR-UNI-736b943a,O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,Ugi,TRUE,TRUE,3.040790104,0.20134886,1,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-8,FAR-UNI-736b943a,COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,TRUE,TRUE,4.242266897,0.16094379,0,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-9,FAR-UNI-736b943a,N#Cc1cccc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,FALSE,FALSE,3.54542795,0.8073971,,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAR-UNI-736b943a-10,FAR-UNI-736b943a,COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2Cl)N1,,Faraz Shaikh,FALSE,FALSE,FALSE,FALSE,FALSE,Virtual screening hits (Natural product derived) The steps of selection. 1. Screening with visual inspection by considering the interaction profile. 2. MMGBSA/ Glide E model-based compound top filtering. 3. Binding fingerprint comparison to the fragment PDB (Similarity above 0. 4 Tanimoto score fragment ID is listed),,,"x0072,x0104,x0195,x0305,x0678,x0689",,,,,,,TRUE,TRUE,3.033600026,0,0,,12/04/2020,,,-1,2,FALSE,11,12,319,46,46,DOCKING,9.994099379,13.23048634,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-916a2c5a-1,MAT-POS-916a2c5a,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"https://pubchem. ncbi. nlm. nih. gov/bioassay/1890 all under 10 micromolar hits in this assay of the original SAR-CoV main protease. They are all also easily purchasable from Enamine, in their Screening library: Z56955922 Z30450892 Z29513321 Z27770229. Note: no fragments used in this decision",,,x0072,,,,,,,TRUE,TRUE,2.788550581,0,0,,12/04/2020,,17/04/2020,2,2,FALSE,862,6,299,45,45,DOCKING,11.41815851,11.80346503,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-916a2c5a-2,MAT-POS-916a2c5a,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"https://pubchem. ncbi. nlm. nih. gov/bioassay/1890 all under 10 micromolar hits in this assay of the original SAR-CoV main protease. They are all also easily purchasable from Enamine, in their Screening library: Z56955922 Z30450892 Z29513321 Z27770229. Note: no fragments used in this decision",,,x0072,x2910,x2910,x2910,Quinolone,,quinolones,TRUE,TRUE,1.892514698,0,0,,12/04/2020,,17/04/2020,2,2,FALSE,862,6,299,45,45,DOCKING,11.41815851,11.80346503,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-916a2c5a-3,MAT-POS-916a2c5a,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"https://pubchem. ncbi. nlm. nih. gov/bioassay/1890 all under 10 micromolar hits in this assay of the original SAR-CoV main protease. They are all also easily purchasable from Enamine, in their Screening library: Z56955922 Z30450892 Z29513321 Z27770229. Note: no fragments used in this decision. The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,quinolones,TRUE,TRUE,2.380865414,0,0,,12/04/2020,,17/04/2020,2,2,FALSE,862,6,2655,1069,,MANUAL_POSSIBLY,392.1609405,69.82164818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-916a2c5a-4,MAT-POS-916a2c5a,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"https://pubchem. ncbi. nlm. nih. gov/bioassay/1890 all under 10 micromolar hits in this assay of the original SAR-CoV main protease. They are all also easily purchasable from Enamine, in their Screening library: Z56955922 Z30450892 Z29513321 Z27770229. Note: no fragments used in this decision. Piperazine analogue of MAT-POS-916a2c5a-2 designed from crystal structure as there appears to be enough space to make the extra ring and the extra buried alkyl linkers should improve potency. Both 6 and 7 membered rings generated to allow conformational flexibility. Ortho OMe removed to allow distal ring to be in plane with piperazine / homopiperazine ring N",,,x0678,x3303,x3303,x3303,Quinolone,,quinolones,TRUE,TRUE,1.879813091,0,0,,12/04/2020,,27/04/2020,2,2,FALSE,862,6,1329,539,,MANUAL_POSSIBLY,192.2717054,43.64306512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-1,RAF-POL-b61b4b25,O=C(N1CCOCC1)N1C[C@@H]2C[C@]2(C(=O)O)C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,3.511864281,0.1655198,0,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-2,RAF-POL-b61b4b25,C[C@@H](NC(=O)N[C@H]1CC12CC2)c1ccnc(O)c1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,FALSE,FALSE,4.105052234,0.16509601,0,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-3,RAF-POL-b61b4b25,O=C(O)c1ccc(N2C[C@H](O)C3(CC3)C2)nn1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,FALSE,FALSE,3.6712413,0.12343391,0,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-4,RAF-POL-b61b4b25,Cc1cc(O)ccc1NC(=O)[C@H](C)N1CC(C)C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,3-aminopyridine-like,FALSE,FALSE,2.42665792,0.16301128,1,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-5,RAF-POL-b61b4b25,Cc1nc(CN2C(=O)NC3(CCCC3)C2=O)co1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,3.093226189,0.05472191,0,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-6,RAF-POL-b61b4b25,Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,2.909106252,0.12393095,0,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-7,RAF-POL-b61b4b25,O=C(NC[C@@H]1CC12CC2)c1ccnc2[nH]nnc12,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,FALSE,FALSE,4.085650858,0.12468389,0,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-8,RAF-POL-b61b4b25,Cc1nnccc1C(=O)N1CC[C@@H]2OCC[C@@H]2C1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,3.440938938,0.16438858,0,,12/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-POL-b61b4b25-9,RAF-POL-b61b4b25,Cc1cccc(CC(=O)NCc2nnn(C)n2)c1,,Rafał Madaj,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular docking with flexible residues using AutoDockVina 1. 1. 2, avg dG 7. 0 +- 0. 1 kcal/mol.",,,x0967,,,,,,,TRUE,TRUE,2.247811806,0.053724438,0,,13/04/2020,,,-1,2,FALSE,37,9,96,19,19,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2843056b-1,SIM-DEM-2843056b,O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking Combination of 107, 354 and 397. Aromatic of 354 doesn't interact strongly with protein so can be safely removed. Cyclopropyl of 397 sits close to the top of a lipophilic cavity but without filling it so expect enlarging this moiety will give a potency enhancement. Proposed synthesis: acylate EN300-131175 with acryloyl chloride, then add N-methylpiperazine in a Michael reaction. Reduce the nitrile with hydrogenation before forming the urea. A 4 step synthesis combines 3 fragments. The other suggested compounds can be made from variations on this. Obviously many analogues other than those suggested here are also possible",,,"x0107,x0397",,,,,,,FALSE,FALSE,2.318691621,0.14544305,1,,13/04/2020,,,-1,2,FALSE,21,7,656,101,101,DOCKING,10.7045297,10.82883861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2843056b-2,SIM-DEM-2843056b,CN1CCC(OCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking Combination of 107, 354 and 397. Aromatic of 354 doesn't interact strongly with protein so can be safely removed. Cyclopropyl of 397 sits close to the top of a lipophilic cavity but without filling it so expect enlarging this moiety will give a potency enhancement. Proposed synthesis: acylate EN300-131175 with acryloyl chloride, then add N-methylpiperazine in a Michael reaction. Reduce the nitrile with hydrogenation before forming the urea. A 4 step synthesis combines 3 fragments. The other suggested compounds can be made from variations on this. Obviously many analogues other than those suggested here are also possible",,,"x0107,x0397",,,,,,,FALSE,FALSE,2.458382088,0.18460508,2,,13/04/2020,,,-1,2,FALSE,21,7,656,101,101,DOCKING,10.7045297,10.82883861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2843056b-3,SIM-DEM-2843056b,CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking Combination of 107, 354 and 397. Aromatic of 354 doesn't interact strongly with protein so can be safely removed. Cyclopropyl of 397 sits close to the top of a lipophilic cavity but without filling it so expect enlarging this moiety will give a potency enhancement. Proposed synthesis: acylate EN300-131175 with acryloyl chloride, then add N-methylpiperazine in a Michael reaction. Reduce the nitrile with hydrogenation before forming the urea. A 4 step synthesis combines 3 fragments. The other suggested compounds can be made from variations on this. Obviously many analogues other than those suggested here are also possible",,,"x0107,x0397",,,,,,,FALSE,FALSE,2.322468991,0.17299332,1,,13/04/2020,,,-1,2,FALSE,21,7,656,101,101,DOCKING,10.7045297,10.82883861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2843056b-4,SIM-DEM-2843056b,CN1CCN(CCC(=O)Nc2ccncc2CNC(=O)NC2CC2)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking Combination of 107, 354 and 397. Aromatic of 354 doesn't interact strongly with protein so can be safely removed. Cyclopropyl of 397 sits close to the top of a lipophilic cavity but without filling it so expect enlarging this moiety will give a potency enhancement. Proposed synthesis: acylate EN300-131175 with acryloyl chloride, then add N-methylpiperazine in a Michael reaction. Reduce the nitrile with hydrogenation before forming the urea. A 4 step synthesis combines 3 fragments. The other suggested compounds can be made from variations on this. Obviously many analogues other than those suggested here are also possible",,,"x0107,x0397",,,,,,,FALSE,FALSE,2.301469614,0.17660612,2,,13/04/2020,,,-1,2,FALSE,21,7,656,101,101,DOCKING,10.7045297,10.82883861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2843056b-5,SIM-DEM-2843056b,CN1CCC(OCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking Combination of 107, 354 and 397. Aromatic of 354 doesn't interact strongly with protein so can be safely removed. Cyclopropyl of 397 sits close to the top of a lipophilic cavity but without filling it so expect enlarging this moiety will give a potency enhancement. Proposed synthesis: acylate EN300-131175 with acryloyl chloride, then add N-methylpiperazine in a Michael reaction. Reduce the nitrile with hydrogenation before forming the urea. A 4 step synthesis combines 3 fragments. The other suggested compounds can be made from variations on this. Obviously many analogues other than those suggested here are also possible",,,"x0107,x0397",,,,,,,FALSE,FALSE,2.479381465,0.15777686,1,,13/04/2020,,,-1,2,FALSE,21,7,656,101,101,DOCKING,10.7045297,10.82883861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2843056b-6,SIM-DEM-2843056b,CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NC2CCCC2)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking Combination of 107, 354 and 397. Aromatic of 354 doesn't interact strongly with protein so can be safely removed. Cyclopropyl of 397 sits close to the top of a lipophilic cavity but without filling it so expect enlarging this moiety will give a potency enhancement. Proposed synthesis: acylate EN300-131175 with acryloyl chloride, then add N-methylpiperazine in a Michael reaction. Reduce the nitrile with hydrogenation before forming the urea. A 4 step synthesis combines 3 fragments. The other suggested compounds can be made from variations on this. Obviously many analogues other than those suggested here are also possible",,,"x0107,x0397",,,,,,,FALSE,FALSE,2.35159216,0.17261474,1,,13/04/2020,,,-1,2,FALSE,21,7,656,101,101,DOCKING,10.7045297,10.82883861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2843056b-7,SIM-DEM-2843056b,CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, docking Combination of 107, 354 and 397. Aromatic of 354 doesn't interact strongly with protein so can be safely removed. Cyclopropyl of 397 sits close to the top of a lipophilic cavity but without filling it so expect enlarging this moiety will give a potency enhancement. Proposed synthesis: acylate EN300-131175 with acryloyl chloride, then add N-methylpiperazine in a Michael reaction. Reduce the nitrile with hydrogenation before forming the urea. A 4 step synthesis combines 3 fragments. The other suggested compounds can be made from variations on this. Obviously many analogues other than those suggested here are also possible",,,"x0107,x0397",,,,,,,FALSE,FALSE,2.376095193,0.17634042,1,,13/04/2020,,,-1,2,FALSE,21,7,656,101,101,DOCKING,10.7045297,10.82883861,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-1,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.373583834,0.08390818,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-2,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncc2nccn12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.557141801,0.09108482,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-3,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncc2nccnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.356018794,0.05340686,0,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-4,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncn2nccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.543149768,0.43932578,,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-5,SID-ELM-2583a2cd,Nc1cncc(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,1.832148214,0.08501547,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-6,SID-ELM-2583a2cd,CNc1cncc(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,1.877971639,0.08786694,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-7,SID-ELM-2583a2cd,CN(C)c1cncc(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.914328431,0.053267643,0,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-8,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.112635757,0.087739654,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-9,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncc2[nH]cnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.235495647,0.087569766,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-10,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncc2[nH]ncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.162729163,0.087781526,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-11,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncc2nccnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.108339263,0.05424902,0,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-12,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.42367724,0.08376152,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-13,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncc2ncncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.405013057,0.13970912,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-14,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncc2nccn12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.288093724,0.09575621,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-15,SID-ELM-2583a2cd,CN(C)c1cncc(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.191723302,0.053109325,0,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-16,SID-ELM-2583a2cd,Nc1cncc(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.137848685,0.08439274,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-17,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncc2ncncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.157333527,0.1450299,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-18,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncc2[nH]cnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.496443724,0.08378962,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-19,SID-ELM-2583a2cd,CNc1cncc(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.166035544,0.091675356,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-20,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncc2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,1.915948129,0.09411417,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-21,SID-ELM-2583a2cd,O=C(CC1CCCCC1)Nc1cncc2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.16362766,0.091038264,1,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-2583a2cd-22,SID-ELM-2583a2cd,O=C(Nc1ccccc1)Nc1cncn2nccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"The P1 binding pocket is an intriguing region of the Mpro enzyme to target. In the fragment screen, many fragments bound in this location, with a hydrogen bond between the ligand and the epsilon nitrogen of HIS163. There are three examples of fragments with a 3-pyridine moiety (x0107, x0434, and x0678) and an additional closely related fragment with a pyrimidine (x0995). The pattern is obsured a little bit with other functional groups (i. e. x0426 and x0540 with 4-pyridine, and x0967 with a phenol) distracting from the 3-pyridine motif. For example, the 4-pyridine fragments could be useful except that the side groups extend into the solvent, making the 3-pyridine the preferred binding motif. x0995 presents an example fragment with an aniline-NH2 group in a beneficial location, a highly polar region where the N-terminal SER1 from chain B interacts with ASP142 and the backbone of PHE140. Also, x1093 offers an example of a larger ring system for increasing the surface contact area and the potential for additional polar and/or hydrogen bonding interactions to further increase the affinity of a piece of the drug molecule at this region of the binding pocket. Another interesting feature of this fragment screen is the similarity of binding pose between x0678 and x0434. The 3-pyridine side of the molecules are exactly the same and bind almost identically to the protein. The opposite side of the molecules differ, with each offering advantages or disadvantages for further exploration. Therefore, I am proposing a set of compounds based on the x0434 and x0678 fragments with varying extensions to the 3-pyridine motif. These compounds all maintain the hydrogen bond acceptor with the epsilon nitrogen of HIS163 and incorporate a nitrogen, either exocyclic as demonstrated with x0995 or incorporated into larger 6+5 or 6+6 bicyclic heteroaromatic rings, to interact with the N-terminus of chain B. These compounds offer varying protonation states and angles for interacting with this key region of the enzyme",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.282201691,0.4423972,,,13/04/2020,,,-1,2,FALSE,93,22,2025,324,324,DOCKING,13.00445378,11.99301261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-1,LON-WEI-b8d98729,C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.108510892,0.09869778,0,,13/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-2,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.026540198,0.18237092,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-3,LON-WEI-b8d98729,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning. Included in early rounds for synthesis. Fragments of use are unknown",,,,,,,,,,TRUE,TRUE,2.344303918,0,0,,14/04/2020,,,-1,2,FALSE,491,52,417,169,169,MANUAL_POSSIBLY,60.75447059,26.92967647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-5,LON-WEI-b8d98729,CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,,TRUE,TRUE,4.100363761,0,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-6,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.017279137,0.09836635,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-7,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.65220396,0.31000152,2,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-8,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,CCC(=O)N(C(C(=O)NC1=C(C)C=C(OC)C=C1)C1=CN=CC=C1)C1=CC=C(C=C1)C(C)OC,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,x2776,x2776,,Ugi,5RH9,Ugi,FALSE,FALSE,3.273028174,0.13931523,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-9,LON-WEI-b8d98729,C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.084594847,0.1339201,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-10,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.346434955,0.13923515,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-11,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,2.968041131,0.16537756,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-12,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.43758973,0.09874618,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-13,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccccc1Br)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.051500768,0.1352402,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-14,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.00977095,0.19034645,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-15,LON-WEI-b8d98729,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.300115462,0.16843992,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-16,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.030835922,0.219437,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-17,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.263634743,0.13926476,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-18,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,CCC(=O)N(C(C(=O)NC1=C(CC)C=CC=C1C)C1=CN=CC=C1)C1=CN=C(C=C1)C(C)C,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,x2703,x2703,,Ugi,5RH6,Ugi,FALSE,FALSE,3.188958999,0.098478824,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-19,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.283354249,0.17561722,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-20,LON-WEI-b8d98729,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,CCC(=O)N(C(C(=O)NC1=C(CC)C=CC=C1C)C1=CN=CC=C1)C1=CC(=NN1)C(C)(C)C,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,x2705,x2705,,Ugi,5RH7,Ugi,TRUE,TRUE,3.474543778,0.17355667,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-21,LON-WEI-b8d98729,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.332406775,0.16468686,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-22,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.200821941,0.1388526,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-23,LON-WEI-b8d98729,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cccnc1,CCC(=O)N(C(C(=O)NC(C)(C)C)C1=CN=CC=C1)C1=NOC(=C1)C(C)(C)C,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,x2540,x2540,,Ugi,5RGT,Ugi,TRUE,TRUE,3.453054,0.17622243,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-24,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,2.859407149,0.09822378,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-25,LON-WEI-b8d98729,C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.030105282,0.13368183,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-26,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.09766619,0.21413562,1,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-27,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,2.857787595,0.0987132,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-28,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.508317009,0.0985876,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-29,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.594020463,0.1352605,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-30,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.039758959,0.09867759,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-31,LON-WEI-b8d98729,C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.208741385,0,0,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-32,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.202316891,0.3124194,3,,14/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-33,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,2.953025053,0.09830209,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-35,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,2.993394116,0.17025438,1,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-36,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.081508059,0.13509911,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-37,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,2.940741283,0.09855531,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-38,LON-WEI-b8d98729,C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.101983375,0.09868612,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-39,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.030091692,0.09874735,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-40,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,2.933218659,0.09851283,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-41,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,2.946920302,0.3103522,3,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-42,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.129109368,0.22067241,1,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-43,LON-WEI-b8d98729,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,CCC(=O)N(C(C(=O)NC1=C(C)C=C(OC)C=C1)C1=CN=CC=C1)C1=NOC(=C1)C(C)(C)C,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,x2694,x2694,,Ugi,5RH5,Ugi,TRUE,TRUE,3.301469898,0.17000936,1,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-44,LON-WEI-b8d98729,C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.042865029,0.09841817,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-45,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.361438052,0.13907397,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-46,LON-WEI-b8d98729,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,TRUE,TRUE,3.393765925,0.17484199,1,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-47,LON-WEI-b8d98729,C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,2.849624432,0.09842648,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b8d98729-48,LON-WEI-b8d98729,C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Molecules made by Ugi reaction, designed by members of London Lab. These were all ordered just as the Moonshot initiative was beginning",,,x0072,,,,,,Ugi,FALSE,FALSE,3.197861301,0.09871613,0,,15/04/2020,,09/04/2020,2,2,FALSE,491,52,136,22,22,MANUAL_POSSIBLY,11.70202899,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUN-WAB-e274cdaf-1,SUN-WAB-e274cdaf,CC(Cc1c[nH]c2ccccc12)C(=O)NCC(C)C(Cc1ccccc1)c1ccccc1,,Suni Nier,FALSE,FALSE,FALSE,FALSE,FALSE,"fulfills the Lipinski's rule of 5. structure contains a ring on one end that mimics the tryptophan ring from fragment 1093, this ring resides in the pocket right above the cysteine of the active site The other end of the two structures contains two phenyl rings which resembles many of the noncovalent inhibitors, this phenyl ring resides in the pocket right by the cysteine(not above).",,,"x0434,x1093",,,,,,,FALSE,FALSE,3.194920738,0.3451656,2,,15/04/2020,,,-1,2,FALSE,1,1,392,67,67,MANUAL_POSSIBLY,22.88636816,11.82628109,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-6ed53ced-1,AND-WAB-6ed53ced,CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1,,Andrew Wabash College,FALSE,FALSE,FALSE,FALSE,FALSE,"This compound is based on x0072 which connects to x0107 and is close enough for a C-C bond there. This compound has the same aromatic rings and structure of the previous fragments, but offers an -OH group to interact as another hydrogen donor",,,"x0072,x0107",,,,,,,FALSE,FALSE,3.214720682,0.70784926,,,15/04/2020,,,-1,2,FALSE,3,1,244,43,43,MANUAL_POSSIBLY,9.397272727,9.751790909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-WAB-56c49854-1,ERI-WAB-56c49854,N=C(N)Cc1cnccc1CC(=O)c1ccccc1,,Eric Lakomek,FALSE,FALSE,FALSE,FALSE,FALSE,I looked at it by eye and also analyzed the distances between atoms to help create this design. I also used docking in Chimera,,,"x0434,x0991",,,,,,,FALSE,FALSE,2.357013046,0.18490887,2,,15/04/2020,,,-1,2,FALSE,3,1,128,24,24,DOCKING,7.568,9.9409,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAT-WAB-78d8bb1c-1,NAT-WAB-78d8bb1c,CC(=O)NCc1cc2c(cc1CCCC(=O)Nc1cnccc1C)OCO2,,Nathan Gray,FALSE,FALSE,FALSE,FALSE,FALSE,"My design rationale is based off an approach which combines both covalent fragment (0752) with a non-covalent fragment (0701). I chose these two because I thought they interacted in separate, but nearby pockets, almost around this small projection over the active sight",,,"x0107,x0752",,,,,,,FALSE,FALSE,2.402309378,0.16363433,2,,15/04/2020,,,-1,2,FALSE,2,2,271,42,42,MANUAL_POSSIBLY,16.96155039,11.28918217,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAT-WAB-78d8bb1c-2,NAT-WAB-78d8bb1c,CC(=O)NCc1cc2c(cc1CCCCCc1ccncc1NC(C)=O)OCO2,,Nathan Gray,FALSE,FALSE,FALSE,FALSE,FALSE,"My design rationale is based off an approach which combines both covalent fragment (0752) with a non-covalent fragment (0701). I chose these two because I thought they interacted in separate, but nearby pockets, almost around this small projection over the active sight",,,"x0107,x0752",,,,,,,FALSE,FALSE,2.54459393,0.2057877,2,,15/04/2020,,,-1,2,FALSE,2,2,271,42,42,MANUAL_POSSIBLY,16.96155039,11.28918217,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAL-WAB-eb347ebe-1,KAL-WAB-eb347ebe,O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1,,Kaleb Wood,FALSE,FALSE,FALSE,FALSE,FALSE,"Including 3 rings to minimize flexibility based on similar structures of fragments x0434, x0678, and x1093.",,,"x0434,x0678,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.092368449,0.054347347,0,,15/04/2020,,,-1,2,FALSE,1,1,109,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-34fc5141-1,AND-WAB-34fc5141,N=C(N)CC(/C=C/N(C(=O)NC1C=NCCC1)C1C=CC=C1)C1C=CC=C1,,Andrew Harvey,FALSE,FALSE,FALSE,FALSE,FALSE,This design was made in an attempt to improve a previous design,,,"x0434,x0991",,,,,,,FALSE,FALSE,5.222746516,1,,,15/04/2020,,,-1,2,FALSE,3,1,65,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-a9ec64bd-1,AND-WAB-a9ec64bd,N=C(N)CC(/C=C/N(C(=O)NC1C=NCCC1)C1CCCCC1)c1ccccc1,,Andrew Harvey,FALSE,FALSE,FALSE,FALSE,FALSE,I attempted to combine fragments x0434 and x0991 to fill as much of the target site as possible,,,"x0434,x0991",,,,,,,FALSE,FALSE,4.231893802,0.8831394,,,15/04/2020,,,-1,2,FALSE,3,1,97,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AND-WAB-7d3788f1-1,AND-WAB-7d3788f1,CS(=O)(=O)N(CN(C(=O)NC1C=NCCC1)C1CCCCC1)C1C=CC=C1,,Andrew Harvey,FALSE,FALSE,FALSE,FALSE,FALSE,"With this design, I attempted to combine fragments x0072 and x0434.",,,"x0072,x0434",,,,,,,FALSE,FALSE,4.158098963,0.82882977,,,15/04/2020,,,-1,2,FALSE,3,1,69,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAM-WAB-d3b4be56-1,CAM-WAB-d3b4be56,NC1CC(=O)C(S(N)(=O)=O)CN1CN1CCCC2C=CC(S(N)(=O)=O)=CC21,,Cameron Martin,FALSE,FALSE,FALSE,FALSE,FALSE,Modification from previously made inhibitor after assessing docking ability,,,"x0305,x0387",,,,,,,FALSE,FALSE,5.056147443,1,,,15/04/2020,,,-1,2,FALSE,3,1,77,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOR-WAB-2fd4136b-1,JOR-WAB-2fd4136b,CN1C=CN(C(=O)Cc2cccc(C(=O)CNCc3ccccc3F)c2)C=C1,,Jordan Scott,FALSE,FALSE,FALSE,FALSE,FALSE,Modified inhibitor after testing previous inhibitor [C(NCCC1=CC(CC(=O)N2C=CN(C)C=C2)=CC=C1)(C1=CC=CC=C1F)C] in Chimera. Added additional carbonyl and removed branching carbon from the chain,,,"x0305,x0426",,,,,,,FALSE,FALSE,2.865031968,0.55438346,,,15/04/2020,,,-1,2,FALSE,3,1,191,35,35,MANUAL_POSSIBLY,10.6195122,16.97720244,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CON-WAB-0566ad60-1,CON-WAB-0566ad60,O=C1CCN(Cc2ccc3c(c2)C(CC(=O)NC2CCCC(=O)C2)CC(=O)C3)CC1,,Connor Rotterman,FALSE,FALSE,FALSE,FALSE,FALSE,This similar to other designs that fit the active site very well.,,,"x0387,x0678",,,,,,,FALSE,FALSE,3.569504536,0.5089328,4,,15/04/2020,,,-1,2,FALSE,3,1,67,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-3ffdc102-1,ANT-OPE-3ffdc102,CCP(CC)(CC)=[Au]SC1CCCCC1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,"Derivative of Auranofin that does not need host deacetylation to activate (so it should work in vitro) Should covalent bind cys residue See discussion ""metal warheads"" in fourm.",,,x0195,,,,,,,FALSE,FALSE,4.08686169,0.4537256,,,15/04/2020,,,-1,2,FALSE,42,1,186,28,28,MANUAL_POSSIBLY,9.712903226,11.53626774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZAC-WAB-86e8bacf-1,ZAC-WAB-86e8bacf,CS(=O)(=O)NCCC(C(=O)CCc1c[nH]c2ncccc12)C1CCCCC1,,Zach Hogan,FALSE,FALSE,FALSE,FALSE,FALSE,"I examined fragments x0072, x0678, and x1093, and tried to incorporate parts of them to attach to different regions of the active site",,,"x0072,x0678,x1093",,,,,,,FALSE,FALSE,3.195122339,0.26403642,2,,15/04/2020,,,-1,2,FALSE,5,1,136,23,23,MANUAL_POSSIBLY,9.755,12.7219,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HUN-WAB-5047113b-1,HUN-WAB-5047113b,O=C(O)C(C(O)c1cccc(O)c1)n1cccc1,,Hunter Bates,FALSE,FALSE,FALSE,FALSE,FALSE,"I had a previous highest score of -5. 7 with the original molecule that I previously designed. So, I decided to test this derivative. I had a previous highest score of -5. 7 with the original molecule that I previously designed. So, I decided to test this derivative.",,,"x0107,x0195",,,,,,,FALSE,FALSE,3.323320548,0.3237778,2,,15/04/2020,,,-1,2,FALSE,4,2,543,212,212,MANUAL_POSSIBLY,76.34526066,29.14375877,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMM-WAB-00d33046-1,EMM-WAB-00d33046,CC(=O)N1CCN(C(=O)C(c2cnc[nH]2)c2ncccc2Cl)CC1,,Emmanuel Rugamba Bitega,FALSE,FALSE,FALSE,FALSE,FALSE,"This structure is closely related to the other structure that I made. I base my structure on the non-covalent hits with the following fragments: Mpro-x0434 and Mpro-x0104. Both fragment overlap on top of the active site, so I made a ring structure that engulfs both structure. I add Copper to make the inhibitor non-competitive hence increasing its potency. There is a RCOO- group that introduces a hydrophobic group and the presence of the OH acts as hydrophilic groups. Being an Amphiphile makes the inhibitor perfect for the enzyme inhibition. With the rings in the inhibitor, rigidity is increased making it bind more tightly to the enzyme hence inhibiting the enzyme.",,,"x0104,x0434",,,,,,,FALSE,FALSE,3.142075468,0.21170305,1,,15/04/2020,,,-1,2,FALSE,4,2,674,110,110,MANUAL_POSSIBLY,8.365110619,10.6251531,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EMM-WAB-00d33046-2,EMM-WAB-00d33046,CC(=O)OC(=O)n1nccc1NC(=O)N1CCCCCO1,,Emmanuel Rugamba Bitega,FALSE,FALSE,FALSE,FALSE,FALSE,"This structure is closely related to the other structure that I made. I base my structure on the non-covalent hits with the following fragments: Mpro-x0434 and Mpro-x0104. Both fragment overlap on top of the active site, so I made a ring structure that engulfs both structure. I add Copper to make the inhibitor non-competitive hence increasing its potency. There is a RCOO- group that introduces a hydrophobic group and the presence of the OH acts as hydrophilic groups. Being an Amphiphile makes the inhibitor perfect for the enzyme inhibition. With the rings in the inhibitor, rigidity is increased making it bind more tightly to the enzyme hence inhibiting the enzyme.",,,"x0104,x0434",,,,,,,FALSE,FALSE,3.262605029,0.20608734,2,,16/04/2020,,,-1,2,FALSE,4,2,674,110,110,MANUAL_POSSIBLY,8.365110619,10.6251531,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-1,NAU-LAT-81109c57,CC(C)[C@H](O)C(=O)NCCc1c[nH]c2ccc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,,TRUE,TRUE,2.639639286,0.12324071,0,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-2,NAU-LAT-81109c57,O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,,TRUE,TRUE,2.671575895,0.1232716,0,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-3,NAU-LAT-81109c57,CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,,FALSE,FALSE,2.293247403,0.16522062,2,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-4,NAU-LAT-81109c57,CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,,TRUE,TRUE,2.626478999,0.12376608,0,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-5,NAU-LAT-81109c57,CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,,FALSE,FALSE,2.178779292,0.17584671,2,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-6,NAU-LAT-81109c57,CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.561555474,0.25472668,3,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-7,NAU-LAT-81109c57,CC(=O)NCCc1c[nH]c2c(CNC(=O)Cc3c[nH]c4ncccc34)cc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,,FALSE,FALSE,2.636429489,0.2512433,3,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-81109c57-8,NAU-LAT-81109c57,NCCC(=O)NCCc1c[nH]c2ccc(F)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds designed by eye using Fragalysis. Used fragment X0104 and several tryptamine-based designs with the best docking scores as inspiration to improve the fragment by adding new interactions in sub-pockets,,,x0104,,,,,,,TRUE,TRUE,2.094733073,0.054298468,0,,16/04/2020,,,-1,2,FALSE,172,8,212,30,30,DOCKING,12.75806452,11.0269129,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-29f4a211-1,NIC-BIO-29f4a211,CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of simple alkyl substituents off the piperazine to access the pocket containing methionine164 and benefit from this further hydrophobic interaction",,,x1093,,,,,,,TRUE,TRUE,2.846583239,0.12362328,0,,16/04/2020,,,-1,2,FALSE,37,2,507,73,73,MANUAL_POSSIBLY,16.67974359,11.40404872,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-29f4a211-2,NIC-BIO-29f4a211,CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of simple alkyl substituents off the piperazine to access the pocket containing methionine164 and benefit from this further hydrophobic interaction",,,x1093,,,,,,,TRUE,TRUE,2.908442076,0.12365729,0,,16/04/2020,,,-1,2,FALSE,37,2,507,73,73,MANUAL_POSSIBLY,16.67974359,11.40404872,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-ec630548-1,NIC-BIO-ec630548,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the piperazine of x1093, which has the potential to form H-bonds with Asparagine141 or glutamine188, either directly or through a water H-bond network",,,x1093,,,,,,,TRUE,TRUE,2.945468999,0.123902,0,,16/04/2020,,,-1,2,FALSE,37,4,530,79,79,MANUAL_POSSIBLY,15.86137255,11.35783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-ec630548-2,NIC-BIO-ec630548,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the piperazine of x1093, which has the potential to form H-bonds with Asparagine141 or glutamine188, either directly or through a water H-bond network",,,x1093,,,,,,,FALSE,FALSE,2.903839331,0.15906236,1,,16/04/2020,,,-1,2,FALSE,37,4,530,79,79,MANUAL_POSSIBLY,15.86137255,11.35783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-ec630548-3,NIC-BIO-ec630548,CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the piperazine of x1093, which has the potential to form H-bonds with Asparagine141 or glutamine188, either directly or through a water H-bond network",,,x1093,,,,,,Ugi,FALSE,FALSE,2.962274797,0.158079,1,,16/04/2020,,,-1,2,FALSE,37,4,530,79,79,MANUAL_POSSIBLY,15.86137255,11.35783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-ec630548-4,NIC-BIO-ec630548,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the piperazine of x1093, which has the potential to form H-bonds with Asparagine141 or glutamine188, either directly or through a water H-bond network",,,x1093,,,,,,,FALSE,FALSE,2.954795411,0.15801969,1,,16/04/2020,,,-1,2,FALSE,37,4,530,79,79,MANUAL_POSSIBLY,15.86137255,11.35783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-5044b423-1,NIC-BIO-5044b423,CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the methylene group alpha to the amide of x1093, which has the potential to form H-bonds with Asparagine141 or glutamine188, either directly or through a water H-bond network",,,x1093,,,,,,,FALSE,FALSE,2.960106691,0.19698037,1,,16/04/2020,,,-1,2,FALSE,37,1,554,84,84,MANUAL_POSSIBLY,16.13222222,11.4405,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-174c9b04-1,NIC-BIO-174c9b04,CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the methylene group alpha to the amide of x1093, which has the potential to access a third binding region",,,x1093,,,,,,,FALSE,FALSE,2.854137895,0.1819565,1,,16/04/2020,,,-1,2,FALSE,37,3,485,75,75,MANUAL_POSSIBLY,14.87995781,10.93883586,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-174c9b04-2,NIC-BIO-174c9b04,CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CC2)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the methylene group alpha to the amide of x1093, which has the potential to access a third binding region",,,x1093,,,,,,,FALSE,FALSE,2.615441313,0.09025619,1,,16/04/2020,,,-1,2,FALSE,37,3,485,75,75,MANUAL_POSSIBLY,14.87995781,10.93883586,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-174c9b04-3,NIC-BIO-174c9b04,CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of substituents off the methylene group alpha to the amide of x1093, which has the potential to access a third binding region",,,x1093,,,,,,,FALSE,FALSE,2.64102709,0.09066863,1,,16/04/2020,,,-1,2,FALSE,37,3,485,75,75,MANUAL_POSSIBLY,14.87995781,10.93883586,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-1,MED-COV-4280ac29,O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccccc2)s1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.327475886,0.13711531,1,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-2,MED-COV-4280ac29,O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.658474348,0.32116598,3,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-3,MED-COV-4280ac29,O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,2.449496225,0.21481788,2,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-4,MED-COV-4280ac29,Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,2.455203999,0.16194403,1,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-5,MED-COV-4280ac29,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cc3cccc4ccccc34)cc2)CC1,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.10010033,0.14021905,1,,16/04/2020,17/04/2020,26/05/2020,2,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-6,MED-COV-4280ac29,O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.149892406,0.086888604,1,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-7,MED-COV-4280ac29,Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.556427763,0.15170369,1,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-8,MED-COV-4280ac29,O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.263666983,0.16062118,1,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-9,MED-COV-4280ac29,NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccccc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,3.604346182,0.67084193,5,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-10,MED-COV-4280ac29,O=C(CCl)Nc1cccc(-c2ccc3c(c2)CCCC3)c1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,1.917191918,0.08184386,1,,16/04/2020,17/04/2020,24/06/2020,3,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-11,MED-COV-4280ac29,O=C(CCl)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.225114097,0.41578427,3,,16/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-12,MED-COV-4280ac29,O=C(CCl)N1CCN(C2(c3cccc(Cl)c3)CC2)CC1,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",53.5,4.271646218,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.462008378,0.06470638,0,17/04/2020,17/04/2020,17/04/2020,10/06/2020,3,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-13,MED-COV-4280ac29,CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",7.73,5.111820506,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.532909924,0,0,17/04/2020,17/04/2020,17/04/2020,13/05/2020,2,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-14,MED-COV-4280ac29,C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,TRUE,TRUE,1.943863457,0,0,,17/04/2020,17/04/2020,07/05/2020,2,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-15,MED-COV-4280ac29,O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1,CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,Med-Chem team,TRUE,TRUE,TRUE,TRUE,TRUE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure. First batch of fragments so we have a Moonshot CID for them. More Mpro covalent inhibitors made @ Sussex by Dr Storm Hassell-Hart and sent to Antony Aimon @ Diamond today. Nice opportunity to compare a Gly vs a Leu-based piperazine as we have like-for-like comparisons here These are a little MCPP-like (albeit Bn vs Ph) so I hope they are devoid of CNS alerts! https://en. wikipedia. org/wiki/Meta-Chlorophenylpiperazine. Attachment of chlorine atom at the benzene ring",2.64,5.578396073,,x0770,x0770,,Chloroacetamide,5RET,piperazine-chloroacetamide,TRUE,TRUE,1.841853435,0,0,17/04/2020,17/04/2020,17/04/2020,16/04/2021,6,2,FALSE,72,41,2339,888,,MANUAL_POSSIBLY,334.3993933,62.50600562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-17,MED-COV-4280ac29,O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,2.222772295,0.08644768,1,,17/04/2020,17/04/2020,30/06/2020,3,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-18,MED-COV-4280ac29,O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.516652249,0.1562699,1,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-19,MED-COV-4280ac29,Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.316655082,0.24060638,3,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-20,MED-COV-4280ac29,NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,3.566196011,0.4469209,3,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-21,MED-COV-4280ac29,CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.977605783,0.32125717,3,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-22,MED-COV-4280ac29,C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,2.340405732,0,0,,17/04/2020,17/04/2020,13/05/2020,2,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-23,MED-COV-4280ac29,Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.492618446,0.15163763,1,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-24,MED-COV-4280ac29,CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.439480429,0.16616334,2,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-25,MED-COV-4280ac29,O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1,CC(N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1)=O,Med-Chem team,TRUE,TRUE,TRUE,TRUE,TRUE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",29.8,4.525783736,x0072,x10155,x10155,,Chloroacetamide,,piperazine-chloroacetamide,FALSE,FALSE,2.248653206,0.15369247,1,17/04/2020,17/04/2020,17/04/2020,26/05/2020,2,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-26,MED-COV-4280ac29,C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,2.571584426,0,0,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-27,MED-COV-4280ac29,NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,4.023299163,0.89402825,,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-28,MED-COV-4280ac29,O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,2.338458928,0.21638234,2,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-29,MED-COV-4280ac29,O=C(CCl)N1CCN(C(F)(F)c2cccc(Cl)c2)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.625804467,0.56063145,,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-30,MED-COV-4280ac29,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",0.543,6.26520017,x0072,,,,,,,TRUE,TRUE,2.570418229,0,0,17/04/2020,17/04/2020,17/04/2020,24/06/2020,3,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-31,MED-COV-4280ac29,O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1,CC(=O)N1CCN(Cc2cccc3ccccc23)CC1,Med-Chem team,TRUE,TRUE,TRUE,TRUE,TRUE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure. First batch of fragments so we have a Moonshot CID for them.",5.76,5.239577517,,x0830,x0830,,Chloroacetamide,5REX,piperazine-chloroacetamide,TRUE,TRUE,1.858386622,0,0,17/04/2020,17/04/2020,17/04/2020,16/04/2021,6,2,FALSE,72,41,1399,556,,MANUAL_POSSIBLY,209.7532028,46.43072135,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-32,MED-COV-4280ac29,C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,3.309347995,0.31609145,3,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-33,MED-COV-4280ac29,COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",4.77,5.321481621,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.167407115,0,0,17/04/2020,17/04/2020,17/04/2020,01/06/2020,3,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-34,MED-COV-4280ac29,CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.139593321,0.24104382,2,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-35,MED-COV-4280ac29,N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.638208469,0.24151698,3,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-36,MED-COV-4280ac29,N#C/C=C/C[C@H](c1cccc(Cl)c1)c1cccc(C#N)c1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,,FALSE,FALSE,3.008307461,0.2311119,2,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-37,MED-COV-4280ac29,COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",2.2,5.657577319,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.21176703,0,0,17/04/2020,17/04/2020,17/04/2020,24/06/2020,3,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-4280ac29-38,MED-COV-4280ac29,CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"These are substitutions on submissions by the MedChem team at COVID Moonshot based on the following methodology to improve both synthesis and med-chem properties: """""" For compounds that are purchasable, leave as is For naked thiophene, replace with phenyl For bromo or chloro thiophene, replace with a chloro phenyl (with halo in the appropriate position, usually meta) """""" We are indebted to the original submitters of these compounds, as detailed here: https://docs. google. com/spreadsheets/d/1QgWuvqPmvIqdG1YHyRdWRWiIRkThTKJzXN3_SQcqUr4/edit?usp=sharing. No fragments were used by us in this substitution procedure",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.286068959,0.58605087,,,17/04/2020,17/04/2020,,-1,2,FALSE,72,41,634,89,89,MANUAL_POSSIBLY,23.04804598,13.41685862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEL-FAC-240e5663-1,BEL-FAC-240e5663,N=C(N)N1C(C(=O)NC(CCS)C(=O)C(N)=O)CC2CC21,,Belal AlNajjar,FALSE,FALSE,FALSE,FALSE,FALSE,"1- Preparation of many compounds and predict their bio-activity against protease enzyme using Molinspiration 2- Docking of the highest values using AutoDock4 against 6lu7. pdb 3- Submitting the lowest docking energy",,,x0426,,,,,,,FALSE,FALSE,4.185688626,0.9573036,,,17/04/2020,,,-1,2,FALSE,1,1,222,31,31,DOCKING,68.44125,19.9609375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-1,SID-ELM-b654bfa2,Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.082369272,0.08895551,1,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-2,SID-ELM-b654bfa2,CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.128210482,0.16163102,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-3,SID-ELM-b654bfa2,CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.181539696,0.16129892,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-4,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncc2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.151266823,0.26697916,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-5,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncn2nccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.504392188,0.5428035,,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-6,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.438124018,0.26169154,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-7,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncc2nccnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.346640594,0.2619455,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-8,SID-ELM-b654bfa2,CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.398823302,0.16163422,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-9,SID-ELM-b654bfa2,CN(C)c1cnc(F)c(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.442487773,0.16067265,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-10,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.391740468,0.2643436,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-11,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.594900676,0.19824408,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-12,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncn2nccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.757304124,0.54025,,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-13,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.684891127,0.2570227,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-14,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.68745744,0.29599,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-15,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncc2nccnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.587114238,0.25781056,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-16,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncc2ncncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.633339963,0.2535331,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-17,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.34198874,0.1908765,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-18,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.434545504,0.24964711,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-19,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.464663275,0.2916122,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-20,SID-ELM-b654bfa2,O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]cnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.717575212,0.27134213,3,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-21,SID-ELM-b654bfa2,Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.368900494,0.08944601,1,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-b654bfa2-22,SID-ELM-b654bfa2,O=C(Nc1ccccc1)Nc1c(F)ncc2ncncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is an extension of my previous submission: SID-ELM-258. The candidates proposed in this submission are fluoro- substituted compounds from that batch such that the fluoro- substituent can interact with the HIS164 backbone carbonyl (see attached pdb). There is enough room in the binding pocket to accommodate larger substituents off the ring. One question is whether or not there is room enough to accommodate chloro- substituents. I will address this question in another submission,,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.392866319,0.25908947,2,,17/04/2020,,,-1,2,FALSE,93,22,500,75,75,MANUAL_POSSIBLY,10.30723077,10.48333692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-1,DRA-CSI-47e38074,c1ccc(CN2CCNCC2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.582762827,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-2,DRA-CSI-47e38074,CC(=O)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.651232756,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-3,DRA-CSI-47e38074,COC(=O)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.730364855,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-4,DRA-CSI-47e38074,O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.710956968,0.08307615,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-5,DRA-CSI-47e38074,N=C(N)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.932914696,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-6,DRA-CSI-47e38074,COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.717575661,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-7,DRA-CSI-47e38074,O=C(Nc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.965724708,0.08260346,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-8,DRA-CSI-47e38074,COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,FALSE,FALSE,2.189695704,0.20129678,2,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-9,DRA-CSI-47e38074,O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.859585312,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-10,DRA-CSI-47e38074,O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,2.098872249,0.053979147,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-11,DRA-CSI-47e38074,O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.951472901,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-12,DRA-CSI-47e38074,CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.86145533,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-13,DRA-CSI-47e38074,COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.636227488,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-14,DRA-CSI-47e38074,O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.832265537,0.05353015,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-15,DRA-CSI-47e38074,COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,TRUE,TRUE,1.760209947,0,0,,17/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-47e38074-16,DRA-CSI-47e38074,CCNC(=N)N1CCC(Cc2ccccc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecules consist benzyl piperidine derivatives and covalent substituents with electron donating or accepting functional groups. These library consists of carbamate, urea, and amide linkage and may be helpful for targeting Mpro. Though it is designed on rational strategies, further studies are needed",,,"x0107,x0692,x0705,x0770,x1351,x1385",,,,,,,FALSE,FALSE,2.33038939,0.090440825,0,,18/04/2020,,,-1,2,FALSE,71,16,308,43,43,MANUAL,13.31515152,11.90010303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-5c762fbe-1,DAN-MCD-5c762fbe,CC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Dana Ferraris,FALSE,FALSE,FALSE,FALSE,FALSE,The ketoamide is an alternative warhead in place of the alpha chloroamide. There should be enough room in the pocket to form a covalent bond with the active site Cysteine and still maintain all of the rest of the interaction points for this fragment,,,x0691,,,,,,,FALSE,FALSE,2.074753742,0.07723186,0,,18/04/2020,,,-1,2,FALSE,19,1,251,44,44,MANUAL_POSSIBLY,10.00444444,9.664944444,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-1,VIK-SYN-bf9c9ac8,CC(C)N(C)C(=O)N1CCN(C(=O)CCl)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried. by eye.",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.341383505,0.0937473,1,,18/04/2020,,,-1,2,FALSE,16,13,1031,416,416,MANUAL_POSSIBLY,154.6473621,38.86013165,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-2,VIK-SYN-bf9c9ac8,CCNC(=O)N1CCN(C(=O)CCl)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,x0072,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.071685464,0.08412334,0,,18/04/2020,,,-1,2,FALSE,16,13,503,83,83,MANUAL_POSSIBLY,13.22190476,11.20766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-3,VIK-SYN-bf9c9ac8,CNC(=O)C1CCN(C(=O)CF)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,x0072,,,,,,,FALSE,FALSE,2.261492327,0.08530095,1,,18/04/2020,,,-1,2,FALSE,16,13,503,83,83,MANUAL_POSSIBLY,13.22190476,11.20766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-4,VIK-SYN-bf9c9ac8,CNC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,x0072,,,,,,,FALSE,FALSE,2.18648812,0.053414315,0,,18/04/2020,,,-1,2,FALSE,16,13,503,83,83,MANUAL_POSSIBLY,13.22190476,11.20766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-5,VIK-SYN-bf9c9ac8,CNC(=O)N(C)CCN(C)C(=O)CCl,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,x0072,,,,,,,FALSE,FALSE,2.656807509,0.13502629,1,,18/04/2020,,,-1,2,FALSE,16,13,503,83,83,MANUAL_POSSIBLY,13.22190476,11.20766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-6,VIK-SYN-bf9c9ac8,CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried. COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,"x0305,x0689,x1402",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.733190195,0.162157,1,,18/04/2020,,,-1,2,FALSE,16,13,2205,901,,MANUAL_POSSIBLY,338.9595344,62.8702898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-7,VIK-SYN-bf9c9ac8,O=C(CCl)N1CCN(c2ncccn2)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried. COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x0305,x0689,x1402",,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.10785182,0,0,,18/04/2020,,,-1,2,FALSE,16,13,3135,1281,,MANUAL_POSSIBLY,481.774,81.56966236,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-bf9c9ac8-8,VIK-SYN-bf9c9ac8,CC(C)c1coc(N(C)CCN(C)C(=O)CCl)n1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"piperizine is a bioisostere of piperidine. Can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried. COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,"x0305,x0689,x1402",,,,,,,FALSE,FALSE,3.158333695,0.20603378,2,,18/04/2020,,,-1,2,FALSE,16,13,2205,901,,MANUAL_POSSIBLY,338.9595344,62.8702898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-1,JAG-SYN-9c2cd0bd,C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,TRUE,TRUE,2.277709207,0,0,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-2,JAG-SYN-9c2cd0bd,C#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.480288155,0.088883236,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-3,JAG-SYN-9c2cd0bd,C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,TRUE,TRUE,1.834718174,0.07660009,0,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-4,JAG-SYN-9c2cd0bd,C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.048551508,0.086828746,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-5,JAG-SYN-9c2cd0bd,O=C(Nc1ccccc1)C1CCc2sccc2C1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.42956436,0.24378522,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-6,JAG-SYN-9c2cd0bd,O=C(Nc1ccccc1)N1CCc2sccc2C1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,TRUE,TRUE,1.930813104,0.053572763,0,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-7,JAG-SYN-9c2cd0bd,O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.290125749,0.16053995,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-8,JAG-SYN-9c2cd0bd,O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.337449618,0.11604775,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-9,JAG-SYN-9c2cd0bd,O=C(Nc1ccccc1)C1CCN(CCCl)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,1.71013229,0.08113549,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-10,JAG-SYN-9c2cd0bd,O=S(=O)(c1c(F)cccc1F)N1CCc2sccc2C1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,TRUE,TRUE,2.342736125,0.054747388,0,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-11,JAG-SYN-9c2cd0bd,O=S(=O)(c1c(F)cccc1F)N1CCN(CCCl)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.179391879,0.08027728,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-12,JAG-SYN-9c2cd0bd,O=C(C1CO1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.713906428,0.15708888,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-13,JAG-SYN-9c2cd0bd,O=C(CB(O)O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.728942751,0.11771615,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-14,JAG-SYN-9c2cd0bd,O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.339154072,0.10917107,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-SYN-9c2cd0bd-15,JAG-SYN-9c2cd0bd,O=S(=O)(c1c(F)cccc1F)N1CCN(CB(O)O)CC1,,Jagadeesh Prathap Kilaru,FALSE,FALSE,FALSE,FALSE,FALSE,1) Michael acceptors as replacement for Chloroacetamides. 2) Epoxide as covalent binder by ring opening can replace Chloroacetamides in the current leads. 3) Tetrahydrobenzothiophene ring opens by thiol as covalent binder which is known in Clopidogrel drug. 4) N-Ethylchloride can form Aziridinium species as covalent binder which is known in Phenoxybenzamine drug. 5) Boronic acid functionality can interact with Nucleophiles and act covalent binder which is known in Bortezomib drug.,,,"x0689,x0691,x0692,x0705,x0708,x0731",,,,,,,FALSE,FALSE,2.762941596,0.11034735,1,,18/04/2020,,,-1,2,FALSE,15,15,491,70,70,MANUAL_POSSIBLY,13.03226436,12.76471668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-9a3d118a-1,VIK-SYN-9a3d118a,CC(C)NC(=O)N1CCN(C(=O)CCl)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,"x0305,x0689,x1402",,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.084526651,0.07645835,0,,18/04/2020,,,-1,2,FALSE,16,5,596,98,98,MANUAL_POSSIBLY,11.53858586,10.83469798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-9a3d118a-3,VIK-SYN-9a3d118a,CC(C)NC(=O)C1CCN(C(=O)CF)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,"x0305,x0689,x1402",,,,,,,FALSE,FALSE,2.181948833,0.08442195,1,,18/04/2020,,,-1,2,FALSE,16,5,596,98,98,MANUAL_POSSIBLY,11.53858586,10.83469798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-9a3d118a-5,VIK-SYN-9a3d118a,CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,"x0305,x0689,x1402",,,,,,,FALSE,FALSE,2.143239713,0.053610403,0,,18/04/2020,,,-1,2,FALSE,16,5,596,98,98,MANUAL_POSSIBLY,11.53858586,10.83469798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-9a3d118a-7,VIK-SYN-9a3d118a,CC(C)NC(=O)N(C)CCN(C)C(=O)CCl,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,"x0305,x0689,x1402",,,,,,,FALSE,FALSE,2.491181121,0.13588092,1,,18/04/2020,,,-1,2,FALSE,16,5,596,98,98,MANUAL_POSSIBLY,11.53858586,10.83469798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-SYN-9a3d118a-8,VIK-SYN-9a3d118a,CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1,,Vikas Sikervar,FALSE,FALSE,FALSE,FALSE,FALSE,"COmbination of covalent as well as non covalent fragments. following the first lead piperidine ring can be replaced with piperizine. This can also act as a an additional point for HB interaction in the protein. Simple aliphatic chain instead of cyclic piperidine may provide more flexibility to the molecular structure and catch additional HB interaction with the amino acid of the protein. Some isostere of amide such as oxazole or pyrimidine can be tried. Chloro acetyl group could possible react with thiols in the amino acid, then isostere for chloro such as fluoro or sulfone can be tried",,,"x0305,x0689,x1402",,,,,,,FALSE,FALSE,2.554883927,0.086012535,1,,18/04/2020,,,-1,2,FALSE,16,5,596,98,98,MANUAL_POSSIBLY,11.53858586,10.83469798,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-1,MAN-SYN-45e45961,CC(CCCN(C)CCO)Nc1ncnn2c(Br)ccc12,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,3.440100277,0.20449363,1,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-2,MAN-SYN-45e45961,CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,2.96554855,0.18935382,2,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-3,MAN-SYN-45e45961,CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,2.849286517,0.1800745,2,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-4,MAN-SYN-45e45961,CCC(C)Oc1nc(C(N)=O)nn2c(F)ccc12,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,3.607831213,0.31914845,2,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-5,MAN-SYN-45e45961,NC(=O)c1nc(O)c2ccc(F)n2n1,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,3.259621476,0.2926707,3,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-6,MAN-SYN-45e45961,CN(CCO)CCCCNc1ncnn2c(F)ccc12,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,2.907321463,0.15485778,1,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-7,MAN-SYN-45e45961,CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,2.958690465,0.22449662,2,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-8,MAN-SYN-45e45961,CCOC(=O)c1nc(NC(C)=O)c2ccc(F)n2n1,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,2.842824091,0.24755499,2,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-9,MAN-SYN-45e45961,CCC(C)Oc1nc(C(N)=O)nn2c(Cl)ccc12,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,3.464639376,0.3223427,3,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-SYN-45e45961-10,MAN-SYN-45e45961,NC(=O)c1nc(O)c2ccc(Cl)n2n1,,Mangala Phadte,FALSE,FALSE,FALSE,FALSE,FALSE,"Remdesivir is a prodrug developed by Gilead Sciences as a treatment for Ebola virus disease and has shown very good success for the treatment of COVID 19 patients. Here are some ideas around Remdesivir analogues, simplifying it further and also combining it with functionalities present in other antiviral drugs and also other drugs which has shown promise for the treatment of COVID 19 patients like Favipiravir, Oseltamavir and hydroxychloroquine Remdesivir analogues",,,x0072,,,,,,,FALSE,FALSE,3.074979371,0.17777619,2,,18/04/2020,,,-1,2,FALSE,10,10,472,71,71,MANUAL_POSSIBLY,29.82666667,14.06888889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRI-c9355cc8-1,SAN-PRI-c9355cc8,c1ccc(N2CCC3(CCOC3)C2)nc1,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,variation of Z1401276297.,,,x0425,,,,,,,TRUE,TRUE,3.400625414,0,0,,19/04/2020,,,-1,2,FALSE,18,2,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRI-c9355cc8-2,SAN-PRI-c9355cc8,c1cncc(N2CCC3(CCOC3)C2)c1,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,variation of Z1401276297.,,,x0425,,,,,,,FALSE,FALSE,3.478963876,0.1501264,1,,19/04/2020,,,-1,2,FALSE,18,2,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-52b81272-1,SAN-PRS-52b81272,O=C(NCC1CCCCC1)c1cccnc1,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,variation of Z31792168.,,,x0678,,,,,,,TRUE,TRUE,1.777233909,0,0,,19/04/2020,,,-1,2,FALSE,18,3,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-52b81272-2,SAN-PRS-52b81272,O=C(Cc1ccccc1)Nc1cccnc1,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,variation of Z31792168.,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,1.475644056,0,0,,19/04/2020,,,-1,2,FALSE,18,3,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-52b81272-3,SAN-PRS-52b81272,O=C(Nc1cccnc1)Oc1ccccc1,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,variation of Z31792168.,,,x0678,,,,,,,TRUE,TRUE,1.651443074,1,0,,19/04/2020,,,-1,2,FALSE,18,3,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-c955de36-1,SAN-PRS-c955de36,COC(=O)c1ccc(C(N)=O)cc1,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,variation of Z44592329.,,,x0434,,,,,,,TRUE,TRUE,1.392321508,0,0,,19/04/2020,,,-1,2,FALSE,18,1,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-1,SAN-PRS-3c4a6997,CC(=O)NCCc1c[nH]c2ccc(Cl)cc12,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,TRUE,TRUE,1.943785398,0,0,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-2,SAN-PRS-3c4a6997,CC(=O)NCCc1c[nH]c2ccccc12,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,TRUE,TRUE,1.775172475,0,0,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-3,SAN-PRS-3c4a6997,CC(=O)NCCc1cn(C)c2ccc(F)cc12,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.080933358,0.080990836,0,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-4,SAN-PRS-3c4a6997,CC(=O)OCCc1c[nH]c2ccc(F)cc12,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.05208386,0.08443332,1,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-5,SAN-PRS-3c4a6997,CC(=O)NCCc1c(O)[nH]c2ccc(F)cc12,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.376304225,0.08252936,1,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-6,SAN-PRS-3c4a6997,Cn1c(O)c(ONC(N)=S)c2ccccc21,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.946078545,0.61842155,,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-7,SAN-PRS-3c4a6997,Cn1c(O)c(/N=N/C(N)=O)c2ccccc21,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.898048126,0.37456784,3,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-8,SAN-PRS-3c4a6997,Cn1c(O)c(NOC(N)=S)c2ccccc21,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,3.057621902,0.48444322,2,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-9,SAN-PRS-3c4a6997,Cn1c(O)c(NCC(N)=O)c2ccccc21,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.444787986,0.08880463,1,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-10,SAN-PRS-3c4a6997,Cn1c(O)c(CNC(N)=O)c2ccccc21,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.313674349,0.1674201,2,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-11,SAN-PRS-3c4a6997,Cn1c(O)c(/C=C/C(N)=O)c2ccccc21,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.494086587,0.09340837,1,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAN-PRS-3c4a6997-12,SAN-PRS-3c4a6997,Cn1c(O)c(CCC(N)=O)c2ccccc21,,Sandeep Reddy Kandukuri,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation of Z1220452176 Reference: n silicostudies on therapeutic agents for COVID-19: Drug repurposingapproach; Life Sciences, Volume 252, 1 July 2020, 117652.",,,x0104,,,,,,,FALSE,FALSE,2.24179393,0.08515446,1,,19/04/2020,,,-1,2,FALSE,18,12,166,21,21,MANUAL_POSSIBLY,8.788695652,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-a2b2ab0e-2,IND-SYN-a2b2ab0e,Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres of ester group. ester bioisostere. bioisosterism of ester.,,,x0161,,,,,,,TRUE,TRUE,2.001465608,0.052849,0,,19/04/2020,,,-1,2,FALSE,37,9,161,60,60,MANUAL_POSSIBLY,19.2352459,22.4521,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-a2b2ab0e-1,IND-SYN-a2b2ab0e,NS(=O)(=O)c1ccc(-c2ncco2)cc1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres of ester group. bioisosterism of ester.,,,x0161,,,,,,,TRUE,TRUE,2.106288064,0.052846674,0,,19/04/2020,,,-1,2,FALSE,37,9,117,44,44,MANUAL_POSSIBLY,13.10022222,21.6585,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-a2b2ab0e-3,IND-SYN-a2b2ab0e,CS(=O)(=O)Nc1cccc(-c2ncco2)c1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres of ester group. bioisosterism of ester.,,,x0161,,,,,,,FALSE,FALSE,2.192031552,0.05284863,0,,19/04/2020,,,-1,2,FALSE,37,9,117,44,44,MANUAL_POSSIBLY,13.10022222,21.6585,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-a2b2ab0e-4,IND-SYN-a2b2ab0e,Cn1ccnc1-c1cccc(NS(C)(=O)=O)c1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres of ester group. bioisosterism of ester.,,,x0161,,,,,,,TRUE,TRUE,2.098588677,0.05285042,0,,19/04/2020,,,-1,2,FALSE,37,9,117,44,44,MANUAL_POSSIBLY,13.10022222,21.6585,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-8f867502-3,IND-SYN-8f867502,CN1CC[Si](C)(C)c2ccc(S(N)(=O)=O)cc21,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres. by eye.,,,x0195,,,,,,,FALSE,FALSE,3.304257351,0.616978,,,19/04/2020,,,-1,2,FALSE,37,4,55,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-2c708b29-5,IND-SYN-2c708b29,Cc1ccc(C#N)cc1NS(C)(=O)=O,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. bioisosteres.,,,x0107,,,,,,,TRUE,TRUE,1.992697218,0,0,,19/04/2020,,,-1,2,FALSE,37,6,55,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ATU-SYN-3e3fbfe4-1,ATU-SYN-3e3fbfe4,N=S(=O)(CCN1CCN(C(=O)CCl)CC1)c1ccnc2cc(Cl)ccc12,,Atul Mahajan,FALSE,FALSE,FALSE,FALSE,FALSE,This is chemistry driven idea where hydroxychloroquine scaffold was primary key BB and that is connected through sulphoximne linker.,,,x0692,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.213058588,0.6454016,,,19/04/2020,,,-1,2,FALSE,1,1,134,19,19,MANUAL,9.45,10.4485,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-59528602-1,SWA-SYN-59528602,O=c1nc(Nc2cccnc2)[nH]c2ccccc12,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres. by eye & bioisostere. By eye and bioisosterism. Bioisosteric replacement of urea linkage,,,"X_0434,x0434",,,,,,,FALSE,FALSE,2.045947792,0.08058209,0,,19/04/2020,,,-1,2,FALSE,37,5,223,85,85,MANUAL_POSSIBLY,28.78023256,22.9576814,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-11,IND-SYN-6c8299e8,CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. bioisostere and by eye.,,,"x1478,x0749, x1308, x1384",,,,,,,FALSE,FALSE,2.09233585,0.08071767,1,,19/04/2020,,,-1,2,FALSE,37,13,75,24,24,MANUAL_POSSIBLY,5.3324,20.0349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-5,IND-SYN-6c8299e8,O=C(Cc1c[nH]c2ncccc12)N1CCS(=O)(=O)CC1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,by eye+bioisosterism concept. bioisostere and by eye.,,,"x1308,x0749, x1308, x1384",,,,,,,TRUE,TRUE,2.528998386,0.054113925,0,,19/04/2020,,,-1,2,FALSE,37,13,119,44,44,MANUAL_POSSIBLY,13.48478261,21.36483913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-50ec7d1f-1,DAN-MCD-50ec7d1f,O=C(CF)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Dana Ferraris,FALSE,FALSE,FALSE,FALSE,FALSE,Alpha chloroketones are a bit too reactive and may be non specific. I modeled this compound after X0691,,,x0691,,,,,,,FALSE,FALSE,2.124918593,0.08488147,1,,19/04/2020,,,-1,2,FALSE,19,1,105,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WES-WAB-6f418dc2-1,WES-WAB-6f418dc2,O=C(NCCc1cncc(Nc2ccccc2Nc2ccccc2)c1)Nc1ccccc1,,Wesley Slaughter,FALSE,FALSE,FALSE,FALSE,FALSE,"I edited the WES-WAB-2b4 molecule I submitted a while ago, and added an extra aromatic ring for increased stability. Both fragments were slightly altered from their original disposition",,,"x0434,x0540",,,,,,,FALSE,FALSE,2.107544738,0.1415955,1,,19/04/2020,,,-1,2,FALSE,3,1,187,28,28,MANUAL_POSSIBLY,13.31666667,13.32816667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-8f867502-1,IND-SYN-8f867502,CN1CCS(=O)(=O)c2ccc(S(N)(=O)=O)cc21,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,x0195,,,,,,,FALSE,FALSE,2.751965043,0.19561705,2,,19/04/2020,,,-1,2,FALSE,37,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-8f867502-2,IND-SYN-8f867502,CN1CCOc2ccc(S(N)(=O)=O)cc21,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,x0195,,,,,,,TRUE,TRUE,2.222939498,0.028635763,0,,19/04/2020,,,-1,2,FALSE,37,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-1,IND-SYN-6c8299e8,O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,TRUE,TRUE,2.682508378,0.14663036,0,,19/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-2,IND-SYN-6c8299e8,O=C(CCl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.125659128,1,0,,19/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-3,IND-SYN-6c8299e8,O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,FALSE,FALSE,2.87872987,0.24190797,1,,19/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-4,IND-SYN-6c8299e8,CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,FALSE,FALSE,2.364035517,0.11322247,1,,19/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-6,IND-SYN-6c8299e8,O=C(CCl)NC1CCOc2ccc(Cl)cc21,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,TRUE,TRUE,2.671780777,0.15474509,0,,19/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-7,IND-SYN-6c8299e8,O=C(Cn1cccn1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Indira Sen,FALSE,TRUE,TRUE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,TRUE,TRUE,2.145371492,0,0,,19/04/2020,29/04/2020,20/05/2020,2,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-10,SWA-SYN-d2e6fa14,O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,"bioisostere and by eye. By eye, bioisosterism. By eye, bioisosterism.",,,"x0749, X_1384, x1308, X_1132,X_1093, X_0755, X_1249, X_1358, X_1380, x1384",,,,,,,TRUE,TRUE,2.315770195,0.08296394,1,,19/04/2020,,,-1,2,FALSE,37,21,157,55,55,MANUAL_POSSIBLY,17.32142857,21.92213571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-9,IND-SYN-6c8299e8,O=C(CCl)Nc1cccc(S(=O)(=O)N2CCSCC2)c1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,FALSE,FALSE,2.212379532,0.077889815,0,,19/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-10,IND-SYN-6c8299e8,O=C(CCl)NC1CCCc2ccc(Cl)cc21,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,FALSE,FALSE,2.589448469,0.1564982,1,,20/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-6c8299e8-12,IND-SYN-6c8299e8,O=C(Cn1cccn1)N1CCOC(c2ccc(F)cc2)C1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisostere and by eye.,,,"x0749, x1384, x1308",,,,,,,TRUE,TRUE,2.688757032,0.12278248,0,,20/04/2020,,,-1,2,FALSE,37,13,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-8bc6954a-1,IND-SYN-8bc6954a,Fc1ccccc1-c1nc(Cc2ccncc2)co1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,by eye & bioisostere.,,,x0434,,,,,,,FALSE,FALSE,2.180061581,0.13818476,1,,20/04/2020,,,-1,2,FALSE,37,2,23,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-8bc6954a-2,IND-SYN-8bc6954a,O=S(=O)(NCCc1ccncc1)c1ccccc1F,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,by eye & bioisostere.,,,x0434,,,,,,,TRUE,TRUE,1.871887405,0.053605724,0,,20/04/2020,,,-1,2,FALSE,37,2,23,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-59528602-2,SWA-SYN-59528602,CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and bioisosterism. Bioisosteric replacement of urea linkage,,,X_0434,,,,,,,FALSE,FALSE,2.163240891,0.086970426,1,,20/04/2020,,,-1,2,FALSE,28,5,68,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-59528602-3,SWA-SYN-59528602,N#C/N=C(\Nc1ccccc1)Nc1cccnc1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and bioisosterism. Bioisosteric replacement of urea linkage,,,X_0434,,,,,,,FALSE,FALSE,2.311710346,1,1,,20/04/2020,,,-1,2,FALSE,28,5,68,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-40d44a84-1,SWA-SYN-40d44a84,Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and bioisosterism.,,,"X_0390, X_0749, X_0705",,,,,,,FALSE,FALSE,2.059851538,0.053284824,0,,20/04/2020,,,-1,2,FALSE,28,5,27,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-40d44a84-2,SWA-SYN-40d44a84,CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCN(C(=O)CCl)CC3)cc2c1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and bioisosterism.,,,"X_0390, X_0749, X_0705",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.370916028,0.091178335,1,,20/04/2020,,,-1,2,FALSE,28,5,27,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-40d44a84-3,SWA-SYN-40d44a84,O=C(Nc1ccccc1)c1cccc2[nH]c(NCc3ccccc3O)nc12,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and bioisosterism.,,,"X_0390, X_0749, X_0705",,,,,,,FALSE,FALSE,2.108983605,0.16069429,2,,20/04/2020,,,-1,2,FALSE,28,5,27,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-40d44a84-4,SWA-SYN-40d44a84,O=c1[nH]cccc1CNc1nc2ccccc2[nH]1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and bioisosterism.,,,"X_0390, X_0749, X_0705",,,,,,,TRUE,TRUE,2.327466224,0.052983023,0,,20/04/2020,,,-1,2,FALSE,28,5,27,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-40d44a84-5,SWA-SYN-40d44a84,FC(F)c1ccccc1CNc1nc2ccccc2[nH]1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,By eye and bioisosterism.,,,"X_0390, X_0749, X_0705",,,,,,,TRUE,TRUE,2.274839668,0.08053812,1,,20/04/2020,,,-1,2,FALSE,28,5,27,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-1,SWA-SYN-d2e6fa14,O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.011555905,0.08243524,0,,20/04/2020,,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-2,SWA-SYN-d2e6fa14,O=C(CCl)N1CCN(S(=O)(=O)Nc2ccccc2O)CC1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.268913382,0.18245861,1,,20/04/2020,,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-3,SWA-SYN-d2e6fa14,O=C(Cn1cccn1)N1CCN(C(=O)Nc2ccccc2O)CC1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,,FALSE,FALSE,2.157634811,0.08226508,0,,20/04/2020,,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-4,SWA-SYN-d2e6fa14,O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Swarnendu Sasmal,FALSE,TRUE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,,TRUE,TRUE,2.416628899,0.05485975,0,,20/04/2020,29/04/2020,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-5,SWA-SYN-d2e6fa14,CNC(=O)NS(=O)(=O)N1CCN(C(=O)CCl)CC1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.50973658,0.21769987,1,,20/04/2020,,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-6,SWA-SYN-d2e6fa14,O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.614533193,0.1362433,1,,20/04/2020,,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-7,SWA-SYN-d2e6fa14,N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.092987129,0.08737668,1,,20/04/2020,,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-8,SWA-SYN-d2e6fa14,O=C(Cn1cccn1)Nc1cccc(N2CCCS2(=O)=O)c1,,Swarnendu Sasmal,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,3-aminopyridine-like,TRUE,TRUE,2.383947533,0.053079713,0,,20/04/2020,,,-1,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SYN-d2e6fa14-9,SWA-SYN-d2e6fa14,O=C(Cc1c[nH]c2ncccc12)N1CCC(N2CCCS2(=O)=O)CC1,,Swarnendu Sasmal,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye, bioisosterism. By eye, bioisosterism.",,," X_1384, X_1132,X_1093, X_1249, X_0755, X_1358, X_1380",,,,,,,TRUE,TRUE,2.765912775,0,0,,20/04/2020,29/04/2020,20/05/2020,2,2,FALSE,28,21,103,36,36,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-2c708b29-1,IND-SYN-2c708b29,Cc1ccncc1-n1ccnc1C,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres.,,,x0107,,,,,,,FALSE,FALSE,2.310218544,0.08020746,1,,20/04/2020,,,-1,2,FALSE,37,6,15,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-2c708b29-2,IND-SYN-2c708b29,Cc1ccncc1NS(C)(=O)=O,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres.,,,x0107,,,,,,,FALSE,FALSE,2.051377138,0.053319164,0,,20/04/2020,,,-1,2,FALSE,37,6,15,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-2c708b29-3,IND-SYN-2c708b29,CS(=O)(=O)Nc1cnccc1C1CC1,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres.,,,x0107,,,,,,,FALSE,FALSE,2.311589897,0.08436369,1,,20/04/2020,,,-1,2,FALSE,37,6,15,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IND-SYN-2c708b29-4,IND-SYN-2c708b29,CC(=O)Nc1cc(C#N)ccc1C,,Indira Sen,FALSE,FALSE,FALSE,FALSE,FALSE,bioisosteres.,,,x0107,,,,,,,TRUE,TRUE,1.776041948,0,0,,20/04/2020,,,-1,2,FALSE,37,6,15,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-1,RAM-SYN-2a37ce6c,CC(C)(O)c1ccccc1CC[C@H](SC1(CC(=O)O)CC1)C(=O)N1CCN(Cc2ccc3ccccc3c2)CC1,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,3.376772782,0.4359371,3,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-2,RAM-SYN-2a37ce6c,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCC(Cl)C[C@@H]2CN1C[C@@H](O)c1cccc([C@H](CCc2ccccc2C(C)(C)O)SC2(CC(=O)O)CC2)c1,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,4.836937321,0.9445125,,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-3,RAM-SYN-2a37ce6c,CC(=O)CCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cccc12,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,3-aminopyridine-like,FALSE,FALSE,2.432559011,0.26620287,2,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-4,RAM-SYN-2a37ce6c,Cc1c(O)cccc1C(=O)N[C@@H](SC1(CC(=O)O)CC1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,4.49731347,0.9419843,,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-5,RAM-SYN-2a37ce6c,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)Cc1nc2cc(Cl)ccc2cc1C(=O)NC(C)(C)C,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,3.560177682,0.44754183,3,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-6,RAM-SYN-2a37ce6c,CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,3.3952358,0.7037487,,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-7,RAM-SYN-2a37ce6c,CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,3.448454931,0.70608026,,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-8,RAM-SYN-2a37ce6c,CC(C)(O)c1ccccc1CC[C@H](SC1(CC(=O)O)CC1)c1cccc(NC(=O)OC2CO[C@H]3OCC[C@@H]23)c1,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,4.284391964,0.5279035,3,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-SYN-2a37ce6c-9,RAM-SYN-2a37ce6c,CC(C)CN(C[C@@H](O)[C@@H](/C=C/c1ccc2ccc(Cl)cc2n1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1,,Ramya Rajan,FALSE,FALSE,FALSE,FALSE,FALSE,"The recent paper entitled Identification of FDA Approved Drugs Targeting COVID-19 Virus by Structure-Based Drug Repositioning by the authors Ayman B. Farag1*, Ping Wang1*, Mahmoud S. Ahmed1 and Hesham A. Sadek1 suggested antiviral drugs such as Darunavir, Nelfinavir and Saquinavir as top hits bound to the central site of Mpro substrate-binding pocket. Additionally, they also mentioned the hypercholesterolemia drug Rosuvastatin as another promising hit in this area. Also, they mentioned that the top hits bound to the terminal site of Mpro substrate-binding pocket include the anti-asthma drug Montelukast and the anti-histaminic Fexofenadine. The rationale for the designed molecules are a hybrid of Montelukast with the antiviral drug and hybrid with fragment hits provided in post era",,,"x0107, x0104, x0749, x1412",,,,,,,FALSE,FALSE,3.531740688,0.41536996,3,,20/04/2020,,,-1,2,FALSE,9,9,794,116,116,MANUAL_POSSIBLY,19.21311475,13.95028361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-1,MED-UNK-7e7dab56,NS(=O)(=O)c1cc(C(=O)O)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.298747409,0.35011742,2,,20/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-2,MED-UNK-7e7dab56,CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.296054587,0.42361692,3,,20/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-3,MED-UNK-7e7dab56,NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N2CC2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.267023818,0.42182642,3,,20/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-4,MED-UNK-7e7dab56,CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.328479912,0.40901336,3,,20/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-5,MED-UNK-7e7dab56,CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.29693392,0.40664807,3,,20/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-6,MED-UNK-7e7dab56,NS(=O)(=O)c1cc(C(=O)NC2CC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.282354541,0.4229951,3,,20/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-7,MED-UNK-7e7dab56,COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.3213872,0.42593127,3,,20/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-8,MED-UNK-7e7dab56,CN(C)C(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.35703387,0.42339918,3,,21/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-9,MED-UNK-7e7dab56,NS(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2F)c(Br)c(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.393554616,0.42477566,3,,21/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-10,MED-UNK-7e7dab56,CN(C)CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.339466611,0.4243908,3,,21/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-7e7dab56-11,MED-UNK-7e7dab56,NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Br)c(C(=O)N[C@H]2C[C@H]2F)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0946, aiming for ease of synthesis. Docked using GOLD. estimate for 'ligand efficiency' = GoldPLP score divided by mol_wt: scores: original X_0946 ligand = 0. 11 best in this series = 0. 16 best predicted docking pose DIFFERENT from X_0946. cyclopropyl group nicely fits in pocket where X_0946 binds. Sulfonamide makes H-bonds in another pocket. pdb of representative docked pose attached. (poses conserved across series) one of the NH hydrogens is quite close to the Br",,,x0946,,,,,,,FALSE,FALSE,3.266178152,0.41901994,3,,21/04/2020,,,-1,2,FALSE,1878,11,502,76,76,DOCKING,6.924440154,10.98895097,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-1,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.053715114,0.08430762,1,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-2,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.158734939,0.08452226,1,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-3,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.24903995,0.08453809,1,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-4,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.282500573,0.08573711,1,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-5,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.245666407,0.1655308,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-6,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C)cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.299820689,0.16775872,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-7,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.429120892,0.16504192,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-8,DRA-CSI-0a78d9ba,CCCCc1ccc(CN2CCC(C(=O)Nc3ccc4nc(-c5ccc(OC)cc5Br)oc4c3)CC2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.399746456,0.19108568,3,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-9,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(CF)cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.46688921,0.18274401,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-10,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5c(F)cccc5F)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.464549492,0.16895574,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-11,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(CC(=O)c5ccc(Cl)cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.41247677,0.17185932,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-12,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(CC(=O)c5ccccc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.359909033,0.17204933,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-13,DRA-CSI-0a78d9ba,Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.178077714,0.08462754,1,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-14,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3c(Cl)nc(NC(=O)Cc4ccc(Cl)cc4)nc3n2C)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,3-aminopyridine-like,FALSE,FALSE,2.345336114,0.18587555,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-15,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)nc3n2C)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.593748787,0.19020666,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-0a78d9ba-16,DRA-CSI-0a78d9ba,COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)nc3n2C)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library is designed based on hit fragments and for covalent interaction with Mpro,,,"x0692,x0770",,,,,,,FALSE,FALSE,2.517287207,0.19280703,2,,21/04/2020,,,-1,2,FALSE,71,16,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-1,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.092332141,0.08390387,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-2,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.310430839,0.0850297,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-3,DRA-CSI-7ec17797,CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccccc3)CC2)nc2[nH]cnc12,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.539170575,0.087087385,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-4,DRA-CSI-7ec17797,CN(C)c1nc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.670652775,0.08551633,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-5,DRA-CSI-7ec17797,COc1ccc(-c2nc3c(N4CCOCC4)nc(NC(=O)c4cccnc4)nc3n2C)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.498395853,0.2652486,3,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-6,DRA-CSI-7ec17797,O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.360204853,0.08548885,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-7,DRA-CSI-7ec17797,O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(F)cc2)CC1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.214453383,0.08491105,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-9,DRA-CSI-7ec17797,CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2[nH]cnc12,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.689195589,0.08996406,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-10,DRA-CSI-7ec17797,CN(C)c1nc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2[nH]cnc12,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.590093761,0.0915349,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-12,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(CN(C)C)cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.303305339,0.13114,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-13,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.276719151,0.08541087,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-14,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.269596163,0.08980065,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-15,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.485568881,0.16512479,2,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-16,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.454335967,0.16851604,2,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-17,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.423494261,0.16540872,2,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-18,DRA-CSI-7ec17797,O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,,Arindam Talukdar,FALSE,TRUE,TRUE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,TRUE,TRUE,2.303376358,0.08290118,0,,21/04/2020,29/04/2020,08/07/2020,3,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-7ec17797-19,DRA-CSI-7ec17797,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library consists of hit fragment list of compound and may be suitable for targeting Mpro,,,"x0692,x0708,x0770,x1308,x1336,x1385",,,,,,,FALSE,FALSE,2.225581008,0.08276957,1,,21/04/2020,,,-1,2,FALSE,71,17,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-1,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.641646491,0.5162393,4,,21/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-2,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cnccn2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.934432059,0.51335335,4,,21/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-3,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccnn2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.967223152,0.5114472,4,,21/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-4,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.737165662,0.5111281,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-5,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2ccncn2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.926845824,0.5113825,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-6,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccoc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.961842265,0.606303,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-7,MED-UNK-28939ac5,COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.59651406,0.5660194,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-8,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccnnc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.975445824,0.61766434,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-9,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2csc3ccccc23)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.771766195,0.51086724,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-10,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3cc[nH]c23)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.931615845,0.5108399,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-11,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cc3cc[nH]c3cn2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,4.044556404,0.51152843,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-12,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cccc3[nH]ccc23)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,3.794538922,0.5108218,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-28939ac5-13,MED-UNK-28939ac5,NC(=O)[C@H]1C[C@H](O)C[C@H]1c1csc(-c2cncc3cc[nH]c23)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"all 'Grown' from X_0874, aiming for ease of synthesis. Docked using GOLD. estimate for ligand efficiency = GoldPLP score divided by mol_wt. scores: original X_0946 ligand = 0. 16 best in series = 0. 20 best predicted docking pose different from X_0874. new ring OH group H-bonds into different pocket. pdb of representative docked pose attached. (poses conserved across series, except the 7th compound whose ether chain picks up different H-bonds)",,,x0874,,,,,,,FALSE,FALSE,4.134594167,0.5130149,4,,22/04/2020,,,-1,2,FALSE,1878,13,460,68,68,DOCKING,7.008988926,11.4783209,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-1,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.183144223,0.08316535,1,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-2,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)C5CC5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.35857831,0.088527985,1,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-3,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.358980839,0.08456934,1,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-4,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.469436712,0.16638663,2,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-5,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.533236154,0.16491686,2,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-6,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.407517384,0.17566104,2,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-7,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.367994749,0.16623698,2,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-8,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.089827864,0.16200995,1,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-9,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccc(F)cc5)nc4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.150408834,0.16127086,1,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-10,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.115258219,0.15646502,1,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-11,DRA-CSI-3ab97369,COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccc(C(C)(C)C)cc5)nc4)cc3o2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.316835007,0.18727706,2,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DRA-CSI-3ab97369-12,DRA-CSI-3ab97369,CCCCc1ccc(CNc2ccc(-c3ccc4nc(-c5ccc(OC)cc5)oc4c3)cn2)cc1,,Arindam Talukdar,FALSE,FALSE,FALSE,FALSE,FALSE,This molecular library based on covalent and non covalent hit fragments and may be suitable for targeting Mpro,,,"x0107,x0705,x1351,x1402",,,,,,,FALSE,FALSE,2.272503757,0.19581947,2,,22/04/2020,,,-1,2,FALSE,71,22,112,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bfefc3ea-1,MAT-POS-bfefc3ea,C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,These were the 4 protease inhibitor compounds found to be potentially interesting in https://www. biorxiv. org/content/10. 1101/2020. 04. 16. 044016v1. No fragments were used in this design,,,x0072,,,,,,,FALSE,FALSE,3.734281381,0,0,,22/04/2020,,,-1,2,FALSE,862,4,184,31,31,MANUAL_POSSIBLY,10.04454545,10.64164545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bfefc3ea-2,MAT-POS-bfefc3ea,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,These were the 4 protease inhibitor compounds found to be potentially interesting in https://www. biorxiv. org/content/10. 1101/2020. 04. 16. 044016v1. No fragments were used in this design,,,x0072,,,,,,,TRUE,TRUE,2.760302602,0,0,,22/04/2020,21/04/2020,01/06/2020,3,2,FALSE,862,4,184,31,31,MANUAL_POSSIBLY,10.04454545,10.64164545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bfefc3ea-3,MAT-POS-bfefc3ea,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,These were the 4 protease inhibitor compounds found to be potentially interesting in https://www. biorxiv. org/content/10. 1101/2020. 04. 16. 044016v1. No fragments were used in this design,,,x0072,,,,,,Ugi,FALSE,FALSE,3.396276583,0,0,,22/04/2020,24/04/2020,,-1,2,FALSE,862,4,184,31,31,MANUAL_POSSIBLY,10.04454545,10.64164545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bfefc3ea-4,MAT-POS-bfefc3ea,CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,These were the 4 protease inhibitor compounds found to be potentially interesting in https://www. biorxiv. org/content/10. 1101/2020. 04. 16. 044016v1. No fragments were used in this design,,,x0072,,,,,,,TRUE,TRUE,3.782005078,0,0,,22/04/2020,,,-1,2,FALSE,862,4,184,31,31,MANUAL_POSSIBLY,10.04454545,10.64164545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-1,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.442918314,0.087269634,1,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-2,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.444048664,0.09978166,1,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-3,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.587283407,0.37131533,2,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-4,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.831228346,0.36512765,3,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-5,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.763605674,0.50485784,,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-6,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.490029965,0.23497856,2,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-7,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncncc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.733974905,0.21437293,2,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-8,SID-ELM-1f105489,CN1CCN(C(=O)Cc2c(Cl)[nH]c3nccnc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.666352233,0.19054997,2,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-9,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.249905447,0.084623285,1,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-10,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c[nH]c3ncncc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.471159433,0.088750444,1,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-11,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c[nH]c3nccnc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.494176776,0.08758883,1,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-12,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c(F)[nH]c3ncccc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.587511747,0.42493173,2,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-13,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c(F)[nH]c3ncncc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.817100411,0.54677856,,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-14,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c(F)[nH]c3nccnc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.799229156,0.5071938,,,22/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-15,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncncc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.75804535,0.22057754,2,,23/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-16,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c(Cl)[nH]c3nccnc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.740174095,0.19257665,2,,23/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-1f105489-17,SID-ELM-1f105489,CN1CCN(C(=O)Nc2c(Cl)[nH]c3ncccc23)CC1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: explore modifications to x1093 to increase affinity in S1 binding pocket In a previous submission, SID-ELM-b65, I proposed adding a fluoro- substituent ortho to the attachment point of the pyridine ring of x0434 and x0678. I am proposing a similar modification to the 7-azaindole moiety of fragment x1093. In addition to proposing a fluoro- substituent at the ortho position to the attachment point of the 7-azaindole ring, I am also proposing a chloro- substituent at the same location. I am also proposing some nitrogen replacements in the 7-azaindole ring to modulate electronic interactions with the binding pocket, slightly adjust angles for h-bonding interactions, and/or provide additional polar interactions with nearby polar side chains, e. g. ASN142. Finally, I am also proposing changing the linker to a carbamate analogous to x0434. The attached PDB file contains QM/MM energy minimized structures for all 18 of these candidates along with the dimer of the Mpro enzyme to see how these ligands interact with the SER1 N-terminal ammonium group",,,"x0434,x1093",,,,,,,FALSE,FALSE,2.528456686,0.20410226,2,,23/04/2020,,,-1,2,FALSE,93,17,1080,169,169,MANUAL,15.98118768,13.47779545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-1,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1cccnc1F,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,1.792876001,0.05382986,0,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-2,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1cccnc1F,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,2.091102375,0.053342286,0,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-3,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1cccnc1Cl,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.62393597,0,0,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-4,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1cccnc1Cl,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,TRUE,TRUE,1.922162343,0.053199694,0,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-5,SID-ELM-8b394441,Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,1.960734883,0.08372898,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-6,SID-ELM-8b394441,CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.013333559,0.09464792,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-7,SID-ELM-8b394441,CN(C)c1cnc(Cl)c(NC(=O)Nc2ccccc2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.070765521,0.09502628,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-8,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.296615121,0.21647742,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-9,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncc2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.055015625,0.18456972,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-10,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.240759031,0.17193721,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-11,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncn2nccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.355811021,0.28861222,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-12,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccn12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.395730915,0.17874913,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-13,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.363433567,0.19281332,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-14,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.333315795,0.19998914,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-15,SID-ELM-8b394441,O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.250389396,0.18699853,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-16,SID-ELM-8b394441,Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.247266105,0.08252042,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-17,SID-ELM-8b394441,CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.283946379,0.09139853,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-18,SID-ELM-8b394441,CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.331713598,0.09046984,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-19,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.537088765,0.20413339,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-20,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.29548927,0.17979935,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-21,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.493670968,0.16533957,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-22,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncn2nccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.608722957,0.27992266,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-23,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccn12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.642498024,0.17208567,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-24,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.616345504,0.11841608,1,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-25,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ncc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.586227732,0.1993484,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-8b394441-26,SID-ELM-8b394441,O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccnc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"Design Objective: chloro-substituent to interact with HIS164 backbone carbonyl This submission builds on a prior submission, SPE-ELM-b65, in which the fluoro-substituent in those candidates compounds are replaced with a chloro-substituent. Also, two of those fluoro- compounds were omitted, so they are included in this set. The primary interactions for these compounds occur in the S1 binding pocket. HIS163 hydrogen bonds to the nitrogen in a pyrimidine ring (or analogous fused bicyclic ring with a nitrogen in a conserved location). The chloro-substituent possibly forms a halogen bond with the HIS164 backbone carbonyl. And the linker amide carbonyl forms a strong hydrogen bond with the backbone N-H group of GLU166. Finally, the reason for proposing so many variations of the ring system is to probe hydrogen bonding interactions, modulate the electronics of the ring, change angles slightly, and form polar interactions with proximal polar side chains. Ideally, all of these compounds could be tested and the best candidates carried forward for modifications and growth on the conserved ends of these molecules",,,"x0107,x0434,x0678,x0995,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.49086304,0.17623125,2,,23/04/2020,,,-1,2,FALSE,93,26,1123,169,169,MANUAL,14.14439683,11.42874127,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-433ea7f3-1,SID-ELM-433ea7f3,C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"I acknowledge a lot of inspiration for these compounds from the London Lab at the Weizmann Institute, submission LON-WEI-b8d. However, I would like to add a few things that I think are quite important. First, the stereocenter needs to be specified as the particular enantiomer shown for each candidate molecule in this submission. Second, I don't think the moieties off the acrylamide warhead are beneficial, at least without 3D structures to support the interactions made by those moieties. And third, the nitrile (or any other substituent superimposing the nitrile from x0305) should be at the meta position I just called out the London Lab for not including 3D structures, then submitted this set of candidates without supporting 3D structures. I note the irony, and will work on adding structures at a later time in the comments",,,"x0305,x0434,x0995,x1093",,,,,,Ugi,FALSE,FALSE,3.442048725,0.36655697,3,,23/04/2020,,,-1,2,FALSE,93,4,832,137,137,MANUAL_POSSIBLY,12.20783455,11.10808443,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-433ea7f3-2,SID-ELM-433ea7f3,C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cc(N)cnc1F,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"I acknowledge a lot of inspiration for these compounds from the London Lab at the Weizmann Institute, submission LON-WEI-b8d. However, I would like to add a few things that I think are quite important. First, the stereocenter needs to be specified as the particular enantiomer shown for each candidate molecule in this submission. Second, I don't think the moieties off the acrylamide warhead are beneficial, at least without 3D structures to support the interactions made by those moieties. And third, the nitrile (or any other substituent superimposing the nitrile from x0305) should be at the meta position I just called out the London Lab for not including 3D structures, then submitted this set of candidates without supporting 3D structures. I note the irony, and will work on adding structures at a later time in the comments",,,"x0305,x0434,x0995,x1093",,,,,,Ugi,FALSE,FALSE,3.567049876,0.36051285,3,,23/04/2020,,,-1,2,FALSE,93,4,832,137,137,MANUAL_POSSIBLY,12.20783455,11.10808443,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-433ea7f3-3,SID-ELM-433ea7f3,C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c[nH]c2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"I acknowledge a lot of inspiration for these compounds from the London Lab at the Weizmann Institute, submission LON-WEI-b8d. However, I would like to add a few things that I think are quite important. First, the stereocenter needs to be specified as the particular enantiomer shown for each candidate molecule in this submission. Second, I don't think the moieties off the acrylamide warhead are beneficial, at least without 3D structures to support the interactions made by those moieties. And third, the nitrile (or any other substituent superimposing the nitrile from x0305) should be at the meta position I just called out the London Lab for not including 3D structures, then submitted this set of candidates without supporting 3D structures. I note the irony, and will work on adding structures at a later time in the comments",,,"x0305,x0434,x0995,x1093",,,,,,Ugi,FALSE,FALSE,3.432062927,0.28159156,2,,23/04/2020,,,-1,2,FALSE,93,4,832,137,137,MANUAL_POSSIBLY,12.20783455,11.10808443,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SID-ELM-433ea7f3-4,SID-ELM-433ea7f3,C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12,,Sidney Elmer,FALSE,FALSE,FALSE,FALSE,FALSE,"I acknowledge a lot of inspiration for these compounds from the London Lab at the Weizmann Institute, submission LON-WEI-b8d. However, I would like to add a few things that I think are quite important. First, the stereocenter needs to be specified as the particular enantiomer shown for each candidate molecule in this submission. Second, I don't think the moieties off the acrylamide warhead are beneficial, at least without 3D structures to support the interactions made by those moieties. And third, the nitrile (or any other substituent superimposing the nitrile from x0305) should be at the meta position I just called out the London Lab for not including 3D structures, then submitted this set of candidates without supporting 3D structures. I note the irony, and will work on adding structures at a later time in the comments",,,"x0305,x0434,x0995,x1093",,,,,,Ugi,FALSE,FALSE,3.67826062,0.8236715,5,,23/04/2020,,,-1,2,FALSE,93,4,832,137,137,MANUAL_POSSIBLY,12.20783455,11.10808443,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-25446079-1,NIC-BIO-25446079,O=C(Cc1c[nH]c2ncccc12)NC1CCNCC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. The amino piperidine is longer than the piperazine, allowing for potential H-bonding to tyrosine54",,,x1093,,,,,,3-aminopyridine-like,TRUE,TRUE,2.356570372,0.055751234,0,,23/04/2020,,,-1,2,FALSE,37,4,419,62,62,MANUAL_POSSIBLY,14.91159204,11.3430393,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-25446079-2,NIC-BIO-25446079,NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. The amino piperidine is longer than the piperazine, allowing for potential H-bonding to tyrosine54",,,x1093,,,,,,,TRUE,TRUE,2.316699293,0.05421892,0,,23/04/2020,,,-1,2,FALSE,37,4,419,62,62,MANUAL_POSSIBLY,14.91159204,11.3430393,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-25446079-3,NIC-BIO-25446079,CN1CCC(NC(=O)Cc2c[nH]c3ncccc23)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. The amino piperidine is longer than the piperazine, allowing for potential H-bonding to tyrosine54",,,x1093,,,,,,3-aminopyridine-like,TRUE,TRUE,2.242888474,0.0539647,0,,23/04/2020,,,-1,2,FALSE,37,4,419,62,62,MANUAL_POSSIBLY,14.91159204,11.3430393,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-25446079-4,NIC-BIO-25446079,CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. The amino piperidine is longer than the piperazine, allowing for potential H-bonding to tyrosine54",,,x1093,,,,,,,TRUE,TRUE,2.316573886,0.05419644,0,,23/04/2020,,,-1,2,FALSE,37,4,419,62,62,MANUAL_POSSIBLY,14.91159204,11.3430393,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-2722da07-1,NIC-BIO-2722da07,CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of a reactive ester off the methylene group alpha to the amide of x1093, which has the potential to transfer a carbonyl group to cysteine145, rendering the site inactive",,,x1093,,,,,,,FALSE,FALSE,3.020834065,0.21910727,1,,23/04/2020,,,-1,2,FALSE,37,2,529,82,82,MANUAL_POSSIBLY,15.77482759,11.6086931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-2722da07-2,NIC-BIO-2722da07,CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of a reactive ester off the methylene group alpha to the amide of x1093, which has the potential to transfer a carbonyl group to cysteine145, rendering the site inactive",,,x1093,,,,,,,FALSE,FALSE,2.883542718,0.21662863,1,,23/04/2020,,,-1,2,FALSE,37,2,529,82,82,MANUAL_POSSIBLY,15.77482759,11.6086931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-96ee2ca4-1,NIC-BIO-96ee2ca4,CC(=O)OCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of a reactive ester on the piperazine of x1093, which has the potential to transfer a carbonyl group to cysteine145, rendering the site inactive",,,x1093,,,,,,,FALSE,FALSE,3.000869133,0.20535435,1,,23/04/2020,,,-1,2,FALSE,37,2,504,77,77,MANUAL_POSSIBLY,15.51861789,11.5393065,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-96ee2ca4-2,NIC-BIO-96ee2ca4,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(COC(=O)c2ccccc2)C1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of a reactive ester on the piperazine of x1093, which has the potential to transfer a carbonyl group to cysteine145, rendering the site inactive",,,x1093,,,,,,,FALSE,FALSE,2.873026234,0.21047924,1,,24/04/2020,,,-1,2,FALSE,37,2,504,77,77,MANUAL_POSSIBLY,15.51861789,11.5393065,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-f814dd3d-1,NIC-BIO-f814dd3d,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(Cc2ccccc2)C1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"This compound is an analogue of x1093. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the N-methyl piperazine moiety and, at the same time, with its pyrrolopyridine moiety, occupy the binding pocket containing cysteine145 and histidine162. This anchorage allows the introduction of a benzyl off the piperazine heterocycle to access the pocket containing methionine164 and benefit from this further hydrophobic interaction.",,,x1093,,,,,,,TRUE,TRUE,2.770418188,0.12372939,0,,24/04/2020,,,-1,2,FALSE,37,1,502,74,74,MANUAL_POSSIBLY,14.1706962,11.01204937,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-1,MED-UNK-e6e8ef8a,C[C@H](C(=O)Nc1cccnc1)C1CCCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.486666356,0.15366124,1,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-2,MED-UNK-e6e8ef8a,O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.218176158,0.089229435,1,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-3,MED-UNK-e6e8ef8a,C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,1.948809125,0.053942434,0,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-4,MED-UNK-e6e8ef8a,C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.737769795,0.16364798,0,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-5,MED-UNK-e6e8ef8a,O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.777536514,0.22218055,1,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-6,MED-UNK-e6e8ef8a,CC1(CC(=O)Nc2cccnc2)CCCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.260406927,0.054666717,0,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-7,MED-UNK-e6e8ef8a,O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.567878287,0.124043524,0,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-UNK-e6e8ef8a-8,MED-UNK-e6e8ef8a,O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.232693856,0.12899388,1,,24/04/2020,,,-1,2,FALSE,1878,8,249,38,38,DOCKING,8.411538462,11.16412051,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JEF-THE-add32b9a-1,JEF-THE-add32b9a,O=C1Nc2ccccc2NC(=O)c2ccccc21,,Jeffrey Richards,FALSE,FALSE,FALSE,FALSE,FALSE,Compound fragment may fit in aromatic wheel region (X_0072) Compound has been synthesized and characterized via NMR,,,x0072,,,,,,,TRUE,TRUE,1.93618939,0,0,,24/04/2020,,,-1,2,FALSE,1,1,115,17,17,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MED-COV-dea4df70-1,MED-COV-dea4df70,CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,exchanged thiophene to phenyl on MAK-UNK-e4a-2. No fragments used in change,,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.653039495,0.3177206,2,,24/04/2020,17/04/2020,,-1,2,FALSE,72,1,76,11,11,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-1,LON-WEI-8f408cad,O=C(CCl)Nc1cccc(N2CCCC2=O)c1,CC(=O)Nc1cccc(c1)N2CCCC2=O,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"Included in early rounds for synthesis. Fragments of use are unknown. Second batch of submissions of fragments in order to generate Moonshot CID. by eye, from MAK-UNK-6435e6c2-4; x0689 is a placeholder.",,,x0689,x1384,x1384,,Chloroacetamide,5RFQ,,TRUE,TRUE,1.942624274,0,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,419,166,166,MANUAL_POSSIBLY,56.951,26.4743125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-2,LON-WEI-8f408cad,O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)C,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,Included in early rounds for synthesis. Fragments of use are unknown. First batch of fragments so we have a Moonshot CID for them. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,,x0755,x0755,,Chloroacetamide,5REP,piperazine-chloroacetamide,TRUE,TRUE,2.190519734,1,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,1199,485,485,MANUAL_POSSIBLY,179.294,42.24227315,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-3,LON-WEI-8f408cad,O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1,CC(=O)N1CCN(CC1)S(=O)(=O)c2cccs2,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,Included in early rounds for synthesis. Fragments of use are unknown. First batch of fragments so we have a Moonshot CID for them. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,,x0689,x0689,,Chloroacetamide,5REJ,piperazine-chloroacetamide,TRUE,TRUE,2.180797888,0,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,1199,485,485,MANUAL_POSSIBLY,179.294,42.24227315,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-4,LON-WEI-8f408cad,O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,Fc1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)C,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,Included in early rounds for synthesis. Fragments of use are unknown. First batch of fragments so we have a Moonshot CID for them. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available. Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.,,,,x0691,x0691,,Chloroacetamide,5REK,piperazine-chloroacetamide,TRUE,TRUE,1.995817054,0,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,1405,570,,MANUAL_POSSIBLY,211.653351,46.51931199,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-5,LON-WEI-8f408cad,O=C(CCl)N1CCN(Cc2cccs2)CC1,CC(=O)N1CCN(CC2=CC=CS2)CC1,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,Included in early rounds for synthesis. Fragments of use are unknown. Second batch of submissions of fragments in order to generate Moonshot CID.,,,,x2779,x2779,,Chloroacetamide,5RHA,piperazine-chloroacetamide,TRUE,TRUE,2.067174228,0,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,299,120,120,MANUAL_POSSIBLY,42.11198347,24.64512479,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-7,LON-WEI-8f408cad,O=C(CCl)N1CCN(Cc2ccsc2)CC1,CC(=O)N1CCN(Cc2ccsc2)CC1,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"Included in early rounds for synthesis. Fragments of use are unknown. Second batch of submissions of fragments in order to generate Moonshot CID. by eye, May 11, inspired by MAK-UNK-6435e6c2-3, x0689 is a placeholder.",,,x0689,x1386,x1386,,Chloroacetamide,5RFS,piperazine-chloroacetamide,TRUE,TRUE,2.153583258,0,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,449,177,177,MANUAL_POSSIBLY,60.75447059,26.92967647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-8,LON-WEI-8f408cad,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Included in early rounds for synthesis. Fragments of use are unknown,,,x0072,,,,,,Ugi,FALSE,FALSE,2.973685744,0.13321552,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,69,11,11,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-9,LON-WEI-8f408cad,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Included in early rounds for synthesis. Fragments of use are unknown,,,x0072,,,,,,Ugi,FALSE,FALSE,3.118266217,0.21161345,1,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,69,11,11,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-8f408cad-10,LON-WEI-8f408cad,C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Included in early rounds for synthesis. Fragments of use are unknown,,,x0072,,,,,,Ugi,FALSE,FALSE,2.958957829,0.09847576,0,,24/04/2020,,17/04/2020,2,2,FALSE,491,21,69,11,11,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEV-UNK-0bf23af6-1,MEV-UNK-0bf23af6,O=C(Nc1ccc(F)cc1)Nc1nnc(CN2C=CC3C=CC=CC32)s1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.722575113,1,,,24/04/2020,,,-1,2,FALSE,1878,1,9,2,2,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f375bf5b-1,JAN-GHE-f375bf5b,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)Nc1cncc2ccccc12,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Combination of fragment x0678 and Rupintrivir (PDB: 3QZR) non-covalent inhibitor.",,,x0678,,,,,,Ugi,FALSE,FALSE,3.45543644,0.32051167,2,,24/04/2020,,,-1,2,FALSE,140,1,84,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-a0d88a3d-1,IAN-BAS-a0d88a3d,O=C(N(c1cccnc1)c1cnc(-c2ccc3ncccc3c2)[nH]1)n1ccnc1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimize and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,3.04774578,0.21427129,2,,24/04/2020,,,-1,2,FALSE,17,1,355,47,47,MANUAL_POSSIBLY,13.06166667,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-5ff43d1c-1,IAN-BAS-5ff43d1c,CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5R83",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.731466621,0.250058,3,,24/04/2020,,,-1,2,FALSE,17,1,342,45,45,MANUAL_POSSIBLY,12.89304348,13.13168261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-ec4a2f8b-1,BEN-BAS-ec4a2f8b,O=C(c1cocn1)N(c1cccnc1)c1cnc(-c2ccsn2)[nH]1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,3.698784483,0.17494825,2,,24/04/2020,,,-1,2,FALSE,26,1,356,47,47,MANUAL_POSSIBLY,13.3075,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-a68395b7-1,NIC-BIO-a68395b7,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here",,,x0967,,,,,,Ugi,TRUE,TRUE,2.527975599,0.1235986,0,,24/04/2020,,,-1,2,FALSE,37,5,619,102,102,MANUAL_POSSIBLY,10.49996226,10.34858604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-a68395b7-2,NIC-BIO-a68395b7,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here",,,x0967,,,,,,Ugi,TRUE,TRUE,2.397462439,0.123742595,0,,24/04/2020,,,-1,2,FALSE,37,5,619,102,102,MANUAL_POSSIBLY,10.49996226,10.34858604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-a68395b7-3,NIC-BIO-a68395b7,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here",,,x0967,,,,,,Ugi,TRUE,TRUE,2.23761142,0.12399325,0,,24/04/2020,,,-1,2,FALSE,37,5,619,102,102,MANUAL_POSSIBLY,10.49996226,10.34858604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-a68395b7-4,NIC-BIO-a68395b7,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here",,,x0967,,,,,,Ugi,TRUE,TRUE,2.285686506,0.123799294,0,,24/04/2020,,,-1,2,FALSE,37,5,619,102,102,MANUAL_POSSIBLY,10.49996226,10.34858604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-a68395b7-5,NIC-BIO-a68395b7,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1,,Nicholas Kindon,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here",,,x0967,,,,,,Ugi,TRUE,TRUE,2.293043567,0,0,,24/04/2020,29/04/2020,20/05/2020,2,2,FALSE,37,5,619,102,102,MANUAL_POSSIBLY,10.49996226,10.34858604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-d50bea19-1,BEN-BAS-d50bea19,CC#Cc1ncc(N(C(=O)CC(C)C)c2cccnc2)[nH]1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,3.42564701,0.18075506,2,,24/04/2020,,,-1,2,FALSE,26,1,356,47,47,MANUAL_POSSIBLY,13.3075,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-a5a0ad12-1,IAN-BAS-a5a0ad12,O=C(c1cocn1)N(c1cccnc1)c1ncc(Oc2ccccc2)[nH]1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,3.142666253,0.17583916,2,,24/04/2020,,,-1,2,FALSE,17,1,356,47,47,MANUAL_POSSIBLY,13.3075,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-589c65df-1,BEN-BAS-589c65df,CC(=O)Nc1ncn(N(C(=O)Oc2ccccc2)c2cccnc2)n1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,2.831224313,0.33958328,3,,24/04/2020,,,-1,2,FALSE,26,1,356,47,47,MANUAL_POSSIBLY,13.3075,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-df1706d7-1,IAN-BAS-df1706d7,CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.01910772,0.1610661,2,,24/04/2020,,,-1,2,FALSE,17,1,412,55,55,MANUAL_POSSIBLY,14.38357143,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-2a7c309d-1,BEN-BAS-2a7c309d,CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.388705982,0.13544062,1,,24/04/2020,,,-1,2,FALSE,26,1,412,55,55,MANUAL_POSSIBLY,14.38357143,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-0bc4bd27-1,IAN-BAS-0bc4bd27,NC(=O)Nc1cncc(NC(=O)Nc2cc(-n3nccn3)ccc2OC(N)=O)c1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.759086498,0.33527058,3,,24/04/2020,,,-1,2,FALSE,17,1,412,55,55,MANUAL_POSSIBLY,14.38357143,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-e0d85f98-1,BEN-BAS-e0d85f98,CC(C)(C)c1cccc(N(C(=O)Nc2cccnc2)c2ccc3cnccc3c2)c1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.448873675,0.13491814,1,,24/04/2020,,,-1,2,FALSE,26,1,412,55,55,MANUAL_POSSIBLY,14.38357143,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-0ac8c25d-1,IAN-BAS-0ac8c25d,NS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)c2ccc3cnccc3c2)c1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.503557933,0.13787062,1,,24/04/2020,,,-1,2,FALSE,17,1,412,55,55,MANUAL_POSSIBLY,14.38357143,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-3b12fa42-1,BEN-BAS-3b12fa42,O=C(Nc1cccnc1)N(c1ccccc1)c1cc(OC(F)F)c2cnccc2c1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55760825,0.24561346,2,,24/04/2020,,,-1,2,FALSE,26,1,412,55,55,MANUAL_POSSIBLY,14.38357143,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-e945b602-1,IAN-BAS-e945b602,O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,2.459796231,0.14067322,1,,25/04/2020,,,-1,2,FALSE,17,1,412,55,55,MANUAL_POSSIBLY,14.38357143,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-26f6b627-1,BEN-BAS-26f6b627,CNC(=O)Nc1cncc(N(CC2CC2)C(=O)c2ccncc2)c1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimize and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,2.52715475,0.14517981,1,,25/04/2020,,,-1,2,FALSE,26,1,411,55,55,MANUAL_POSSIBLY,14.17285714,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-daf5a467-1,IAN-BAS-daf5a467,COCc1cncc(NC(=O)C(C)(C)C)c1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimize and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83",,,x0434,,,,,,,FALSE,FALSE,2.199172805,0.088948414,1,,25/04/2020,,,-1,2,FALSE,17,1,411,55,55,MANUAL_POSSIBLY,14.17285714,13.35375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-7d400292-1,NIC-BIO-7d400292,CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC#CBr,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here. The addition of the fluoro group to the phenol could enhance the H-bonding effect of the OH and provide extra lipophilicity.",,,x0967,,,,,,Ugi,FALSE,FALSE,3.081833331,0.16259223,1,,25/04/2020,,,-1,2,FALSE,37,4,745,123,123,MANUAL_POSSIBLY,9.515309336,10.25559831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-7d400292-2,NIC-BIO-7d400292,CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1ccc(Cl)cc1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here. The addition of the fluoro group to the phenol could enhance the H-bonding effect of the OH and provide extra lipophilicity.",,,x0967,,,,,,Ugi,FALSE,FALSE,2.401911498,0.15946506,1,,25/04/2020,,,-1,2,FALSE,37,4,745,123,123,MANUAL_POSSIBLY,9.515309336,10.25559831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-7d400292-3,NIC-BIO-7d400292,CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1cccc(Cl)c1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here. The addition of the fluoro group to the phenol could enhance the H-bonding effect of the OH and provide extra lipophilicity.",,,x0967,,,,,,Ugi,FALSE,FALSE,2.448593103,0.15966132,1,,25/04/2020,,,-1,2,FALSE,37,4,745,123,123,MANUAL_POSSIBLY,9.515309336,10.25559831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-7d400292-4,NIC-BIO-7d400292,CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC1CCN(C)CC1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x0981 bound onto the protein leads to these structures. x0967, x1249 and x0981 each have a substituent in the deep pocket and these analogues of x0967 seek to maximise the binding here. The addition of the fluoro group to the phenol could enhance the H-bonding effect of the OH and provide extra lipophilicity.",,,x0967,,,,,,Ugi,FALSE,FALSE,2.683859324,0.15907298,1,,25/04/2020,,,-1,2,FALSE,37,4,745,123,123,MANUAL_POSSIBLY,9.515309336,10.25559831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-edf2ae6d-1,BEN-BAS-edf2ae6d,O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x1478. Uses Open Force Field and OpenMM to minimize and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5RFZ",,,x1478,,,,,,,FALSE,FALSE,3.412105545,0.5097921,4,,25/04/2020,,,-1,2,FALSE,26,1,355,47,47,MANUAL_POSSIBLY,13.06166667,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-bba3cb69-1,BEN-BAS-bba3cb69,O=C(CCl)N(c1cccnc1)[C@@]1(c2cnoc2)CCCOC1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x1478. Uses Open Force Field and OpenMM to minimize and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5RFZ",,,x1478,,,,,,,FALSE,FALSE,3.971086284,0.24092841,2,,25/04/2020,,,-1,2,FALSE,26,1,355,47,47,MANUAL_POSSIBLY,13.06166667,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-b0010df8-1,IAN-BAS-b0010df8,O=C(CCl)N(c1ccc(C2CCCCC2)nc1)c1ccc2ncccc2c1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x1478. Uses Open Force Field and OpenMM to minimize and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5RFZ",,,x1478,,,,,,,FALSE,FALSE,2.586628591,0.14287834,1,,25/04/2020,,,-1,2,FALSE,17,1,355,47,47,MANUAL_POSSIBLY,13.06166667,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c3742787-1,BEN-BAS-c3742787,NC(=O)c1ccc2ccc(CC(=O)N3CCN(C(=O)CCl)CC3)nc2c1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x1478. Uses Open Force Field and OpenMM to minimize and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5RFZ",,,x1478,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.299857519,0.22961147,2,,25/04/2020,,,-1,2,FALSE,26,1,355,47,47,MANUAL_POSSIBLY,13.06166667,13.113575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-44680fdf-1,IAN-BAS-44680fdf,O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x1493. Uses Open Force Field and OpenMM to minimize nd score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5RG0",,,x1493,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.388847339,0.16243145,2,,25/04/2020,,,-1,2,FALSE,17,1,354,47,47,MANUAL_POSSIBLY,13.06166667,13.44253333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-d38e7e67-1,IAN-BAS-d38e7e67,CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Application of in-house structure-based fragment-growing method to x1493. Uses Open Force Field and OpenMM to minimize nd score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation from crystal structure PDB 5RG0",,,x1493,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.305407679,0.4652735,4,,25/04/2020,,,-1,2,FALSE,17,1,354,47,47,MANUAL_POSSIBLY,13.06166667,13.44253333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-b93289a4-1,JUA-UNI-b93289a4,CCC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1,,Juan Salamanca Viloria,FALSE,FALSE,FALSE,FALSE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.701579412,0.12387654,0,,25/04/2020,,,-1,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-b93289a4-2,JUA-UNI-b93289a4,CCC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C,,Juan Salamanca Viloria,FALSE,FALSE,FALSE,FALSE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,TRUE,TRUE,2.090388945,0.05375301,0,,25/04/2020,,,-1,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-b93289a4-3,JUA-UNI-b93289a4,CCC(=O)NCc1ccccc1S(=O)(=O)NC,,Juan Salamanca Viloria,FALSE,FALSE,FALSE,FALSE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,1.963124107,0.053856142,0,,25/04/2020,,,-1,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-b93289a4-4,JUA-UNI-b93289a4,CCC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2,,Juan Salamanca Viloria,FALSE,FALSE,FALSE,FALSE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,3.80288278,0.12383485,0,,25/04/2020,,,-1,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-b93289a4-5,JUA-UNI-b93289a4,CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,,Juan Salamanca Viloria,FALSE,FALSE,FALSE,FALSE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.24132646,0.09135948,1,,25/04/2020,,,-1,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-b93289a4-6,JUA-UNI-b93289a4,CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C,,Juan Salamanca Viloria,FALSE,FALSE,FALSE,FALSE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,Ugi,FALSE,FALSE,2.280366055,0.15397061,1,,25/04/2020,,,-1,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-b93289a4-7,JUA-UNI-b93289a4,CCC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1,,Juan Salamanca Viloria,FALSE,FALSE,FALSE,FALSE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.488257062,0.12410963,0,,25/04/2020,,,-1,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-3276ca7f-1,NIC-BIO-3276ca7f,CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCC#CBr,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole or pyrrolopyridine. The methoxy group on the indole in one analogue seeks to find an H-bond",,,x0967,,,,,,Ugi,FALSE,FALSE,3.206978537,0.16165918,1,,25/04/2020,,,-1,2,FALSE,37,7,680,111,111,MANUAL_POSSIBLY,11.18898551,10.21664493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-3276ca7f-2,NIC-BIO-3276ca7f,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#CBr,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole or pyrrolopyridine. The methoxy group on the indole in one analogue seeks to find an H-bond",,,x0967,,,,,,Ugi,FALSE,FALSE,2.976712532,0.1607384,1,,25/04/2020,,,-1,2,FALSE,37,7,680,111,111,MANUAL_POSSIBLY,11.18898551,10.21664493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-3276ca7f-3,NIC-BIO-3276ca7f,COc1cccc2[nH]cc(C[C@H](NC(C)=O)C(=O)NCC#CBr)c12,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole or pyrrolopyridine. The methoxy group on the indole in one analogue seeks to find an H-bond",,,x0967,,,,,,Ugi,FALSE,FALSE,3.17829018,0.23416215,2,,25/04/2020,,,-1,2,FALSE,37,7,680,111,111,MANUAL_POSSIBLY,11.18898551,10.21664493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-3276ca7f-4,NIC-BIO-3276ca7f,CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole or pyrrolopyridine. The methoxy group on the indole in one analogue seeks to find an H-bond",,,x0967,,,,,,Ugi,FALSE,FALSE,2.495904307,0.1602734,1,,25/04/2020,,,-1,2,FALSE,37,7,680,111,111,MANUAL_POSSIBLY,11.18898551,10.21664493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-3276ca7f-5,NIC-BIO-3276ca7f,CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccc(Cl)cc1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole or pyrrolopyridine. The methoxy group on the indole in one analogue seeks to find an H-bond",,,x0967,,,,,,Ugi,FALSE,FALSE,2.566331937,0.15915816,1,,25/04/2020,,,-1,2,FALSE,37,7,680,111,111,MANUAL_POSSIBLY,11.18898551,10.21664493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-3276ca7f-6,NIC-BIO-3276ca7f,CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1cccc(Cl)c1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole or pyrrolopyridine. The methoxy group on the indole in one analogue seeks to find an H-bond",,,x0967,,,,,,Ugi,FALSE,FALSE,2.60985938,0.15931003,1,,25/04/2020,,,-1,2,FALSE,37,7,680,111,111,MANUAL_POSSIBLY,11.18898551,10.21664493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-3276ca7f-7,NIC-BIO-3276ca7f,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole or pyrrolopyridine. The methoxy group on the indole in one analogue seeks to find an H-bond",,,x0967,,,,,,Ugi,TRUE,TRUE,2.297619692,0,0,,25/04/2020,,,-1,2,FALSE,37,7,680,111,111,MANUAL_POSSIBLY,11.18898551,10.21664493,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-b40446ce-1,NIC-BIO-b40446ce,CC(=O)N[C@@H](Cc1c[nH]c2cccc(OC(C)=O)c12)C(=O)NCC#CBr,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole. The acetoxy group on the indole in these analogues have the potential to be transferred to the cysteine rendering it inert",,,x0967,,,,,,Ugi,FALSE,FALSE,3.282653714,0.26051998,2,,25/04/2020,,,-1,2,FALSE,37,2,712,116,116,MANUAL_POSSIBLY,11.57833333,10.41816667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-BIO-b40446ce-2,NIC-BIO-b40446ce,CC(=O)N[C@@H](Cc1c[nH]c2cccc(OC(C)=O)c12)C(=O)NCc1ccccc1,,Nicholas Kindon,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds are analogues of x0967. What is desirable about this molecule is that it is able to occupy the only deep binding pocket (containing tyrosine54) with the bromoacetylene moiety and, at the same time, with its paraphenol moiety, occupy the binding pocket containing cysteine145 and histidine162. The side chain containing the acetamide appears to be making a H-bond also. An overlay of the PDB files of x0967, x1249 and x1093 bound onto the protein leads to these structures. The idea being to replace the phenol, which has the potential for glucuronidation, with an indole. The acetoxy group on the indole in these analogues have the potential to be transferred to the cysteine rendering it inert",,,x0967,,,,,,Ugi,FALSE,FALSE,2.677282064,0.26223737,2,,25/04/2020,,,-1,2,FALSE,37,2,712,116,116,MANUAL_POSSIBLY,11.57833333,10.41816667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8df010a9-1,ALP-POS-8df010a9,CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,https://www. ncbi. nlm. nih. gov/pubmed/15974598.,,,x0072,,,,,,Ugi,FALSE,FALSE,2.515596457,0.20058535,0,,25/04/2020,,,-1,2,FALSE,893,1,47,8,8,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-a9dfaed1-1,JUA-UNI-a9dfaed1,C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.854445211,0,0,,25/04/2020,,01/09/2020,4,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-a9dfaed1-2,JUA-UNI-a9dfaed1,C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,TRUE,TRUE,2.281220295,0,0,,25/04/2020,,01/09/2020,4,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-a9dfaed1-3,JUA-UNI-a9dfaed1,C=CC(=O)NCc1ccccc1S(=O)(=O)NC,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.18299501,0,0,,25/04/2020,,01/09/2020,4,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-a9dfaed1-4,JUA-UNI-a9dfaed1,C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,3.937156792,0.16071558,1,,25/04/2020,,01/09/2020,4,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-a9dfaed1-5,JUA-UNI-a9dfaed1,C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,TRUE,TRUE,2.36277558,0,0,,25/04/2020,,01/09/2020,4,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-a9dfaed1-6,JUA-UNI-a9dfaed1,C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,Ugi,FALSE,FALSE,2.466802129,0.15664575,1,,25/04/2020,,01/09/2020,4,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUA-UNI-a9dfaed1-7,JUA-UNI-a9dfaed1,C=CC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1,,Juan Salamanca Viloria,FALSE,TRUE,TRUE,TRUE,FALSE,"DUckCov (https://doi. org/10. 1002/cmdc. 201900078), a computational platform designed for the virtual screening of covalent binders, was applied against the SARS-CoV-2 Mpro structure in PDB 6LU7. An acrylamide warhead was preferred over the chloroacetamide to reduce the reactivity of the electrophile. Fragment x1382 was modified by incorporating an acrylamide instead of the original warhead, and docked with CovDock-LO (Schrödinger, https://doi. org/10. 1021/ci500118s) against Cys145 to obtain reference coordinates for warhead atoms. A library of ≈450k acrylamides was compiled from the Enamine REAL database. An Interaction Fingerprint (IFP) analysis on XChem hits highlighted four recurring ph4 features: an hydrophobic group in P2; an H-bond donor to E166-O; an H-bond acceptor to E166-N; an H-bond acceptor to H163-NE2. The hydrophobic feature in P2 was found to be the most frequent and was set as mandatory together with at least one of the three H-bond features for the constrained docking with rDock. Tethered and constrained HTVS by rDock was performed by allowing rotational and translational degree of freedom to a certain extent for warhead atoms in the reactive site. Dynamic Undocking (DUck, https://doi. org/10. 1038/nchem. 2660) was performed focusing on the H-bond established by best scoring rDock hits with any of the three ph4 residues. CovDock-LO was performed on the best scoring hits to obtain covalent docking poses All the compounds are from Enamine REAL acrylamide library",,,x1382,,,,,,,FALSE,FALSE,2.631687441,0,0,,25/04/2020,,01/09/2020,4,2,FALSE,19,7,1497,233,233,DOCKING,15.11634365,12.63255294,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-5935bd74-2,SIM-DEM-5935bd74,CS(=O)(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, and some rational variations",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,2.062080867,0.09243237,1,,25/04/2020,,,-1,2,FALSE,21,7,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-5935bd74-3,SIM-DEM-5935bd74,CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, and some rational variations",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,1.955884746,0.17033698,2,,25/04/2020,,,-1,2,FALSE,21,7,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-5935bd74-4,SIM-DEM-5935bd74,CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, and some rational variations",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,1.915965026,0.094014175,1,,25/04/2020,,,-1,2,FALSE,21,7,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-5935bd74-5,SIM-DEM-5935bd74,CS(=O)(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, and some rational variations",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,3.992633374,0.9828804,,,26/04/2020,,,-1,2,FALSE,21,7,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-5935bd74-6,SIM-DEM-5935bd74,CC(=O)NCCN1CCCC2C=C(S(N)(=O)=O)C=CC21,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, and some rational variations",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,3.891339631,0.9041554,,,26/04/2020,,,-1,2,FALSE,21,7,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-5935bd74-7,SIM-DEM-5935bd74,CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, and some rational variations",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,2.32287477,0.087898396,1,,26/04/2020,,,-1,2,FALSE,21,7,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-5935bd74-8,SIM-DEM-5935bd74,CC(=O)NCCN1C=CC2C=C(S(N)(=O)=O)C=CC21,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, and some rational variations",,,"x0104,x0161,x0195",,,,,,,FALSE,FALSE,4.260590503,1,,,26/04/2020,,,-1,2,FALSE,21,7,38,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-de8eec61-1,PAT-GYR-de8eec61,O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,building out from hits PAT-GYR-359-3. into new pocket. Synthetically facile from previous hits.,,,x0161,,,,,,,FALSE,FALSE,2.273987657,0.09757643,1,,26/04/2020,,,-1,2,FALSE,17,7,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-de8eec61-2,PAT-GYR-de8eec61,O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,building out from hits PAT-GYR-359-3. into new pocket. Synthetically facile from previous hits.,,,x0161,,,,,,,FALSE,FALSE,2.478031058,0.104610726,1,,26/04/2020,,,-1,2,FALSE,17,7,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-de8eec61-3,PAT-GYR-de8eec61,CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,building out from hits PAT-GYR-359-3. into new pocket. Synthetically facile from previous hits.,,,x0161,,,,,,,FALSE,FALSE,2.343247339,0.16061507,1,,26/04/2020,,,-1,2,FALSE,17,7,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-de8eec61-4,PAT-GYR-de8eec61,O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,building out from hits PAT-GYR-359-3. into new pocket. Synthetically facile from previous hits.,,,x0161,,,,,,,FALSE,FALSE,2.04358795,0.08286319,1,,26/04/2020,,,-1,2,FALSE,17,7,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-de8eec61-5,PAT-GYR-de8eec61,Cc1cccc(C#Cc2ccc(CNC(=O)N3CCOCC3)cc2)c1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,building out from hits PAT-GYR-359-3. into new pocket. Synthetically facile from previous hits.,,,x0161,,,,,,,FALSE,FALSE,2.150628686,0.08283804,1,,26/04/2020,,,-1,2,FALSE,17,7,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-de8eec61-6,PAT-GYR-de8eec61,O=C(NCc1ccc(C#Cc2cccc(CCO)c2)cc1)N1CCOCC1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,building out from hits PAT-GYR-359-3. into new pocket. Synthetically facile from previous hits.,,,x0161,,,,,,,FALSE,FALSE,2.269059165,0.08546328,1,,26/04/2020,,,-1,2,FALSE,17,7,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-GYR-de8eec61-7,PAT-GYR-de8eec61,O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1,,Patrick Killoran,FALSE,FALSE,FALSE,FALSE,FALSE,building out from hits PAT-GYR-359-3. into new pocket. Synthetically facile from previous hits.,,,x0161,,,,,,,FALSE,FALSE,2.265746291,0.08592304,1,,26/04/2020,,,-1,2,FALSE,17,7,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-1,DAV-IMP-59dd6621,C=CC(=O)Nc1ccc(Cl)c(C#N)c1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.207033217,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-2,DAV-IMP-59dd6621,C=CC(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,Ugi,TRUE,TRUE,3.161355922,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-3,DAV-IMP-59dd6621,CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,2.018362258,0.14764908,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-4,DAV-IMP-59dd6621,C=CC(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.259137441,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-5,DAV-IMP-59dd6621,C=CC(=O)NC[C@@H]1C[C@H](F)CN1c1nnc(C)o1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,4.065881471,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-6,DAV-IMP-59dd6621,C=CC(=O)Nc1cc(F)cc(N2CCCC2)c1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.126925236,0.028585877,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-7,DAV-IMP-59dd6621,C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,3.123185485,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-8,DAV-IMP-59dd6621,C=CC(=O)N1CCCNC(=O)[C@@H]1CC(C)C,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,Ugi,TRUE,TRUE,3.111096269,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-9,DAV-IMP-59dd6621,C=CC(=O)N1CCCc2cc(C(=O)O)ccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.24768524,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-10,DAV-IMP-59dd6621,O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,1.775010482,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-11,DAV-IMP-59dd6621,O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,1.801023302,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-12,DAV-IMP-59dd6621,O=C(/C=C/c1ccccc1)c1ccccc1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,1.456176953,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-13,DAV-IMP-59dd6621,C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,3.231158316,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-14,DAV-IMP-59dd6621,C=CC(=O)N1CCN(C)c2ncccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.690964987,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-15,DAV-IMP-59dd6621,C=CC(=O)NC1c2ccccc2CCC1n1ccnc1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,3.470412864,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-16,DAV-IMP-59dd6621,C=CC(=O)NCCc1cn2c(n1)SCC2,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,3.030725605,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-17,DAV-IMP-59dd6621,C=CC(=O)Nc1cc(C2CC2)nn1-c1ncccn1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.634641251,0.08672262,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-18,DAV-IMP-59dd6621,C=CC(=O)N(C)[C@@H](C)c1ccccc1N1CCCS1(=O)=O,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,3.262890011,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-19,DAV-IMP-59dd6621,C=CC(=O)N[C@H]1CCc2ncsc2C1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,3.478811734,0,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-20,DAV-IMP-59dd6621,C=CC(=O)NCC1CN2CCCCC2CO1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,3.34906854,0.19691649,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-21,DAV-IMP-59dd6621,C=CS(=O)(=O)NC1CCN(C(C)=O)CC1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,2.530453119,0.08220573,0,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-22,DAV-IMP-59dd6621,C=CC(=O)N1CCCc2cc(C(=O)OC)ccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.229802195,0.08528701,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-23,DAV-IMP-59dd6621,C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.093953153,0.08618421,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-24,DAV-IMP-59dd6621,C=CC(=O)N1CCN(CC)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,2.363719327,0.24525091,2,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-25,DAV-IMP-59dd6621,C=CC(=O)N1CCN(C(=O)OC)c2ccccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,2.48225358,0.13614887,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-26,DAV-IMP-59dd6621,C#CCNC(=O)N1CCN(C(=O)C=C)c2ccccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,2.775749861,0.16496168,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-27,DAV-IMP-59dd6621,C=CC(=O)N1CCCc2cc(C(=O)NCc3ccccc3)ccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.070558556,0.08953005,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-28,DAV-IMP-59dd6621,C=CC(=O)N1CCN(C(=O)NCCN)c2ccccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,FALSE,FALSE,2.577917993,0.19962299,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-29,DAV-IMP-59dd6621,C#CCNC(=O)c1ccc2c(c1)CCCN2C(=O)C=C,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.541824037,0.08951569,1,,26/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-IMP-59dd6621-30,DAV-IMP-59dd6621,C=CC(=O)N1CCCc2cc(C(N)=O)ccc21,,David Mann,FALSE,FALSE,FALSE,FALSE,FALSE,All cmpds were hits in first round qIT screening against COVID19 3CL. I've selected x0072 only because I have to select something to submit!,,,x0072,,,,,,,TRUE,TRUE,2.302645633,0,0,,27/04/2020,,,-1,2,FALSE,30,30,141,25,25,DOCKING,5.234615385,9.747069231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-dddeddbf-1,AAR-POS-dddeddbf,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"My great ideas; ordered from Maybridge, AK Scientific,.",,,x0072,,,,,,,TRUE,TRUE,2.326136193,0,0,,27/04/2020,14/04/2020,01/06/2020,3,2,FALSE,139,5,57,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-dddeddbf-2,AAR-POS-dddeddbf,Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"My great ideas; ordered from Maybridge, AK Scientific,.",,,x0072,,,,,,,TRUE,TRUE,2.709999852,0,0,,27/04/2020,14/04/2020,01/06/2020,3,2,FALSE,139,5,57,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-dddeddbf-3,AAR-POS-dddeddbf,Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"My great ideas; ordered from Maybridge, AK Scientific,.",,,x0072,,,,,,,TRUE,TRUE,2.182746352,0,0,,27/04/2020,14/04/2020,01/06/2020,3,2,FALSE,139,5,57,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-dddeddbf-4,AAR-POS-dddeddbf,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"My great ideas; ordered from Maybridge, AK Scientific,.",,,x0072,,,,,,,TRUE,TRUE,2.226718421,0,0,,27/04/2020,21/04/2020,01/06/2020,3,2,FALSE,139,5,57,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-dddeddbf-5,AAR-POS-dddeddbf,C[C@@H]1CS/C(=N\NC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C,,Aaron Morris,TRUE,TRUE,FALSE,FALSE,FALSE,"My great ideas; ordered from Maybridge, AK Scientific,.",,,x0072,,,,,,,FALSE,FALSE,3.734281381,0.19711429,0,,27/04/2020,21/04/2020,,-1,2,FALSE,139,5,57,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAK-MCD-5988fef6-1,MAK-MCD-5988fef6,CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)c2ccncc21,,Makayla Patterson,FALSE,FALSE,FALSE,FALSE,FALSE,Used X0691_0 as inspiration. Added the ring to try to fill the pocket,,,x0691,,,,,,,FALSE,FALSE,2.459064533,0.16238125,2,,27/04/2020,,,-1,2,FALSE,3,1,71,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAK-MCD-586a6efd-1,MAK-MCD-586a6efd,O=C(Nc1ccccc1)N(CNCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)c2ccncc21)c1cccnc1,,Makayla Patterson,FALSE,FALSE,FALSE,FALSE,FALSE,"I linked the two hits where I did because they were near each other in the active site with simple single C-C bonds, but added the nitrogen to give it a little more polarity",,,"x0434,x0691",,,,,,,FALSE,FALSE,3.024063671,0.35306433,4,,27/04/2020,,,-1,2,FALSE,3,1,175,34,34,MANUAL,13.89285714,10.33507143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-1,JOH-UNI-c7afdb96,CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.667524322,0,0,,27/04/2020,,,-1,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-2,JOH-UNI-c7afdb96,N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.089496119,0,0,,27/04/2020,,,-1,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-3,JOH-UNI-c7afdb96,N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.544052014,0,0,,27/04/2020,,,-1,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-4,JOH-UNI-c7afdb96,N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.377938347,0.122587755,0,,27/04/2020,,13/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-5,JOH-UNI-c7afdb96,N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.662129306,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-6,JOH-UNI-c7afdb96,Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.660692767,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-7,JOH-UNI-c7afdb96,Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.668755565,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-8,JOH-UNI-c7afdb96,Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.670214886,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-9,JOH-UNI-c7afdb96,CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.816278447,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-10,JOH-UNI-c7afdb96,CCCSCC(=O)C(C#N)C(=O)Nc1ccc(F)cc1F,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.909927258,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-11,JOH-UNI-c7afdb96,Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.615368304,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-12,JOH-UNI-c7afdb96,CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.676033462,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-13,JOH-UNI-c7afdb96,Cc1cccc(NC(=O)C(C#N)C(=O)CC(C)C)c1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.6801493,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-14,JOH-UNI-c7afdb96,CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.815511174,0,0,,27/04/2020,,07/05/2020,2,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-15,JOH-UNI-c7afdb96,N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.354604061,0.05848225,0,,27/04/2020,,,-1,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-16,JOH-UNI-c7afdb96,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.267229251,0,0,,27/04/2020,,,-1,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-17,JOH-UNI-c7afdb96,C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,FALSE,FALSE,3.22328721,0.17067026,1,,27/04/2020,,,-1,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-c7afdb96-18,JOH-UNI-c7afdb96,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Related to Leflunomide and analogues as per a previous mail. SF5 analogue is made in our lab as part of a PhD programme so I can source this. (sorry, couldn't access the fragments so picked one at random below!). Available and would possibly be free from eMolecules",,,x0072,,,,,,,TRUE,TRUE,2.078015807,0,0,,27/04/2020,,,-1,2,FALSE,251,18,267,48,48,MANUAL_POSSIBLY,7.955851064,9.930576596,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-44664832-1,JOH-UNI-44664832,CC(C)(C)N1C=CN(C(C)(C)C)C1[Au]Cl,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"gold is thiophilic. These can be sourced from eMolecules and tested vs MPro especially as auronofin acts on covid-19 cells ""Georgia State Researchers Find Rheumatoid Arthritis Drug Is Effective Against Coronavirus"". News Hub. 15 April 2020. Retrieved 15 April 2020 Not really related to the fragments but a different warhead approach. Note: I wasn't able to submit: C(C(C(=O)O[Na])S[Au])C(=O)O[Na]. O Sodium aurothiomalate hydrate",,,x0072,,,,,,,FALSE,FALSE,4.459267532,0.28244773,0,,27/04/2020,,,-1,2,FALSE,251,3,435,74,74,DOCKING,8.946244344,14.66432805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-44664832-2,JOH-UNI-44664832,CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"gold is thiophilic. These can be sourced from eMolecules and tested vs MPro especially as auronofin acts on covid-19 cells ""Georgia State Researchers Find Rheumatoid Arthritis Drug Is Effective Against Coronavirus"". News Hub. 15 April 2020. Retrieved 15 April 2020 Not really related to the fragments but a different warhead approach. Note: I wasn't able to submit: C(C(C(=O)O[Na])S[Au])C(=O)O[Na]. O Sodium aurothiomalate hydrate",,,x0072,,,,,,,TRUE,TRUE,4.861125555,0.17917596,0,,27/04/2020,,,-1,2,FALSE,251,3,435,74,74,DOCKING,8.946244344,14.66432805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-44664832-3,JOH-UNI-44664832,OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"gold is thiophilic. These can be sourced from eMolecules and tested vs MPro especially as auronofin acts on covid-19 cells ""Georgia State Researchers Find Rheumatoid Arthritis Drug Is Effective Against Coronavirus"". News Hub. 15 April 2020. Retrieved 15 April 2020 Not really related to the fragments but a different warhead approach. Note: I wasn't able to submit: C(C(C(=O)O[Na])S[Au])C(=O)O[Na]. O Sodium aurothiomalate hydrate",,,x0072,,,,,,,FALSE,FALSE,4.637345554,0.17917596,0,,27/04/2020,,,-1,2,FALSE,251,3,435,74,74,DOCKING,8.946244344,14.66432805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-1,MAR-UNI-c84db004,CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,4.84413198,1,,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-2,MAR-UNI-c84db004,COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)ccc3OC)oc2c1,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,2.036362174,0.17459963,2,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-3,MAR-UNI-c84db004,C[N+]1=C2C=C(NCCc3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,3.311555212,0.61930466,,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-4,MAR-UNI-c84db004,C[N+]1=C2C=C(N/C=C/c3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,3.599406717,0.80721056,,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-5,MAR-UNI-c84db004,COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,1.936584969,0.17203885,2,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-6,MAR-UNI-c84db004,O=c1ccc2c3ccc(=O)c4c(O)ccc(c5ccc(O)c1c52)c43,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,2.469033382,0.6326621,,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-7,MAR-UNI-c84db004,COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,1.881685845,0.08337944,1,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-8,MAR-UNI-c84db004,C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.356884221,0.1907812,0,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-9,MAR-UNI-c84db004,O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,1.773953939,0,0,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-10,MAR-UNI-c84db004,C/C=C1\C(C2(C)CCCC(C)(C)C2)=CCC2C1[C@@H](OC(C)=O)O[C@H]2OC(C)=O,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,4.762432555,1,,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-11,MAR-UNI-c84db004,CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,3.925793667,0.10986123,0,,27/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-12,MAR-UNI-c84db004,Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,2.365579196,0,0,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-13,MAR-UNI-c84db004,C[C@H]1O[C@H](C)C2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(=O)c9c(O)c1c2c(c3c47)c98)O[C@@H]6[C@@H](C)O[C@@H]5C,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,5.32191395,1,,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-14,MAR-UNI-c84db004,COc1cc2c(c3ccccc13)OC(C)(C)CC2Oc1cc2c(cc1C)C(=O)c1ccccc1C2=O,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,3.20325837,0.42670754,3,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-15,MAR-UNI-c84db004,CC(C)(O)CC1C2=C(Oc3c1c1c(c4ccccc34)OC(C)(C)C=C1)C(=O)c1ccccc1C2=O,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,3.706024826,0.8610189,,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-16,MAR-UNI-c84db004,Cc1cc(O)c2c(c1)C1(O)CC(C2=O)C2=C1C(=O)c1c(O)cccc1C2=O,,Marcel Jaspars,FALSE,TRUE,TRUE,TRUE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,4.525006027,0.45326224,4,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-17,MAR-UNI-c84db004,Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=CC2=O,,Marcel Jaspars,FALSE,TRUE,TRUE,TRUE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.029593779,0,0,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-18,MAR-UNI-c84db004,O=c1c(O)c(-c2cc(OCc3ccccc3)ccc2OCc2ccccc2)oc2ccccc12,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,2.156960631,0.27526605,3,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-19,MAR-UNI-c84db004,CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,4.614731898,0.1981123,0,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNI-c84db004-20,MAR-UNI-c84db004,COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1,,Marcel Jaspars,FALSE,FALSE,FALSE,FALSE,FALSE,"The Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, has a collection of 350 natural products derived from marine sponges, plants and bacteria. Together with Dr Bruce Milne, University of Coimbra, Portugal (Bruce Milne bfmilne@gmail. com), we modelled this family of compounds into the two available SARS-CoV(-2) structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6] and OpenBabel [7]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [8] The top 20 compounds were selected based on their docking scores. The top 12 are predicted to be absorbed gastrointestinally and cross the blood-brain barrier and the next 8 are only predicted to be absorbed gastrointestinally. Given difficulties in obtaining solvents right now, we will weigh requisite amounts into glass vials and ship them to Anthony Aimon at Diamond. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,2.217479747,0.28060263,2,,28/04/2020,,,-1,2,FALSE,20,20,1969,319,319,DOCKING,6.94335921,13.9660952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAX-MCD-98db36d7-1,MAX-MCD-98db36d7,OCC(O)N1CCN(S(O)(O)C2CCCC(F)C2)CC1,,Max McDaniel College,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on the structure X0691_0, the sulfur molecule and the alcohol have strong bond interactions. To improve on the bond interactions, the sulfur molecule was substituted for an alcohol.",,,x0691,,,,,,,FALSE,FALSE,4.267097322,0.9817988,,,28/04/2020,,,-1,2,FALSE,2,1,189,29,29,MANUAL_POSSIBLY,10.04515152,11.6815303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAX-MCD-16e3709a-1,MAX-MCD-16e3709a,CC(Br)NC(=O)Nc1ccccc1,,Max McDaniel College,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment X0434_0 was modified to be linked with fragment X0691_0.,,,x0434,,,,,,,FALSE,FALSE,2.39002359,0.31406265,2,,28/04/2020,,,-1,2,FALSE,2,1,67,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABB-MCD-f8003a30-1,ABB-MCD-f8003a30,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1,,Abby Gallagher,FALSE,FALSE,FALSE,FALSE,FALSE,"Other hits lead me to believe that a chlorine seems to be essential, but I placed an additional 2 flourines in adjacent positions on the ring to give more potential sites for reaction. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x0691",,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.07293188,0,0,,28/04/2020,,,-1,2,FALSE,2,2,1305,530,,MANUAL_POSSIBLY,196.394,44.41678987,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABB-MCD-f549d731-1,ABB-MCD-f549d731,O=C(Nc1cccc(Cl)c1)Nc1cncc(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1,,Abby Gallagher,FALSE,FALSE,FALSE,FALSE,FALSE,I combined hits X0434_0 and X0691_0 with an additional chlorine on the ring on X0434_0 to leave room for the reactivity and benefits it held in X0691_0.,,,"x0434,x0691",,,,,,3-aminopyridine-like,FALSE,FALSE,2.368710503,0.13871098,1,,28/04/2020,,,-1,2,FALSE,2,1,154,27,27,MANUAL_POSSIBLY,4.058571429,10.53411429,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-42710746-1,JOH-UNI-42710746,O=C(CC(CS[Au])C(=O)O[Na])O[Na],,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,added to earlier submission Gold as a Cys warhead,,,x0072,,,,,,,FALSE,FALSE,5.854213862,0.4968141,,,28/04/2020,,,-1,2,FALSE,251,1,49,9,9,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-MCD-a1893bfb-1,ALE-MCD-a1893bfb,CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1,,Alena Villanueva,FALSE,FALSE,FALSE,FALSE,FALSE,Added fluorines to X_0691 to possibly increase selectivity and decrease speed of metabolization,,,x0691,,,,,,,TRUE,TRUE,2.035390154,0.053581815,0,,28/04/2020,,,-1,2,FALSE,2,1,97,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-MCD-8542a490-1,MIK-MCD-8542a490,O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1c1nccs1,,Mike Lemke,FALSE,FALSE,FALSE,FALSE,FALSE,"In the active site, there is an open hydrophilic oxyanion pocket. Within that pocket is a histidine that can interact via pi orbital stacking. I added a thiazole to the piperazine ring as the nitrogen atom can hydrogen bond and the 5 member heterocycle can stack with the histidine.",,,x0691,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.026756285,0.32625914,2,,28/04/2020,,,-1,2,FALSE,2,1,284,49,49,MANUAL_POSSIBLY,8.984,11.2041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAY-MCD-d0fe5261-1,KAY-MCD-d0fe5261,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,,Kaylee Holliger,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the position of the fluorine to change the interaction in the active site. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,",x0691",,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.9122316,0,0,,28/04/2020,,,-1,2,FALSE,2,2,1103,449,449,MANUAL_POSSIBLY,165.614,40.47559588,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAY-MCD-59dc2eb3-1,KAY-MCD-59dc2eb3,O=C(CN(C(=O)Nc1cccnc1)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Kaylee Holliger,FALSE,FALSE,FALSE,FALSE,FALSE,I connected two different fragments in attempts to keep their interactions in the same positions in the active site,,,"x0434,x0691",,,,,,3-aminopyridine-like,FALSE,FALSE,2.36843237,0.13421705,1,,28/04/2020,,,-1,2,FALSE,2,1,117,19,19,MANUAL_POSSIBLY,10.89,10.9445,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-MCD-9143301b-1,MIK-MCD-9143301b,O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1C1CCC(N(C(=O)Nc2cccnc2)c2ccccc2)CC1,,Mike Lemke,FALSE,FALSE,FALSE,FALSE,FALSE,I added a cyclohexane substituent to the perperazine ring of fragment X0691 to link it to fragment X0434. This allows the two fragments to better fit as the same compound into the entirety of the SARS CoV2 protease at both the Cys145 and His163/Glu166 motifs. This combined form would lead to an overall more potent protease inhibitor,,,"x0434,x0691",,,,,,,FALSE,FALSE,3.290114268,0.5932605,,,28/04/2020,,,-1,2,FALSE,2,1,336,58,58,MANUAL,9.434444444,11.69587778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAK-MCD-2210d2de-1,MAK-MCD-2210d2de,O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)c2cnc(NCN(c3ccccc3)C(O)NC3CCCNC3)cc21,,Makayla Patterson,FALSE,FALSE,FALSE,FALSE,FALSE,"I decided to link these two compounds together here because these two regions seemed to be in close proximity to each other in the binding pocket. I kept the 6-membered ring with a nitrogen to try to fill even more of the pocket, and then connected that with simple single bonds, and threw another amine in their to help with polarity",,,"x0434,x0691",,,,,,,FALSE,FALSE,4.119479857,0.8432031,,,28/04/2020,,,-1,2,FALSE,3,1,336,61,61,MANUAL,13.79904762,8.206519048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZAC-MCD-2bc172dc-1,ZAC-MCD-2bc172dc,O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1,,Zachary Kiick,FALSE,FALSE,FALSE,FALSE,FALSE,"I added the carbon chain with the carboxylic acid to possibly add some hydrogen bonding with a histidine in a back pocket, and the Fluorine to possibly help with the selectivity",,,x0691,,,,,,,FALSE,FALSE,2.124794697,0.084992304,1,,28/04/2020,,,-1,2,FALSE,2,1,179,31,31,MANUAL_POSSIBLY,16.11375,10.158075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-MCD-4ac17b19-1,ALE-MCD-4ac17b19,CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1,,Alena Villanueva,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined X0691 and X0434 through the benzene on X0691 that previously had a fluorine and the benzene on X0434 that only held a pi interaction. If it bends the right way, this molecule should be able on the sites that both X0691 and X0434 bound to",,,"x0434,x0691",,,,,,3-aminopyridine-like,FALSE,FALSE,2.034009103,0.083269745,1,,28/04/2020,,,-1,2,FALSE,2,1,248,46,46,MANUAL_POSSIBLY,7.650638298,10.5133766,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZAC-MCD-b48cf8fd-1,ZAC-MCD-b48cf8fd,O=C(CC1CN(c2ccccc2)C(=O)N1c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Zachary Kiick,FALSE,FALSE,FALSE,FALSE,FALSE,"I chose to go with this route because there were two free hydrogen bonds that were not being used, so I decided to close the nitrogen’s into a ring then attach them with the carbon that was not involved in any interactions.",,,x0691,,,,,,3-aminopyridine-like,FALSE,FALSE,3.060417722,0.30588084,2,,28/04/2020,,,-1,2,FALSE,2,1,225,43,43,MANUAL_POSSIBLY,8.693333333,8.963166667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-MCD-6084b33e-1,KEN-MCD-6084b33e,CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CF)CC2)c1,,Kendall Hanak,FALSE,FALSE,FALSE,FALSE,FALSE,"I think that this compound would be in the active site because it is the same compound except has a fluorine substituted for the chlorine on the right side and has a carbonyl attached to the ring. Since Fluorine is even more electronegative than Chlorine, it would be just as active if not more active, and the carbonyl would possibly interact with the ASN residue nearby in the active site",,,x0691,,,,,,,FALSE,FALSE,2.143698742,0.08481277,1,,28/04/2020,,,-1,2,FALSE,2,1,392,70,70,MANUAL_POSSIBLY,15.35070423,10.28997606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-MCD-4729dc98-1,KEN-MCD-4729dc98,O=C(C1CN(c2ccccc2)C(=O)N(c2cccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Kendall Hanak,FALSE,FALSE,FALSE,FALSE,FALSE,"I think that this is a good fragment that links X_0434_0 and X_0691_0 together because it keeps the essential carbonyl in the middle but stabilizes the amines there by joining in a ring, and then connecting the other fragment on the bottom while still keeping those pharmacophoric elements that are needed in the active site",,,"x0434,x0691",,,,,,3-aminopyridine-like,FALSE,FALSE,2.946049798,0.32942337,2,,28/04/2020,,,-1,2,FALSE,2,1,326,55,55,MANUAL,22.96857143,10.64356429,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAC-MCD-4707377b-1,MAC-MCD-4707377b,O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1O,,Mackenzie Meyer,FALSE,FALSE,FALSE,FALSE,FALSE,"So, an oxyanion hole has been found to stabilize transition states with hydrogen bonding. Due to this space being blue and being called an oxyanion space in lecture. I think that by adding this hydroxy group there could be some interaction with histidine 41 (and positive charge in some pHs) in that blue pocket",,,x0691,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.95146572,0.6861684,,,28/04/2020,,,-1,2,FALSE,2,1,313,54,54,MANUAL_POSSIBLY,8.54030303,9.139287879,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAC-MCD-76766525-1,MAC-MCD-76766525,O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)C(CNCN(C(=O)Nc2cccnc2)c2ccccc2)C1,,Mackenzie Meyer,FALSE,FALSE,FALSE,FALSE,FALSE,"There is an asparagine (ASN 142) that seems to be forming a hydrogen bond in this active site. The oxygen in the amide appears to be the part in the hydrogen bond. Also, the nitrogens on X0434 appear to be in the same hydrogen bond. So, I made a connection with carbons but an NH in the middle to interact with the ASN 142 (oxygen in the amide) and connect the two fragments",,,"x0434,x0691",,,,,,,FALSE,FALSE,3.368620672,0.43295604,3,,28/04/2020,,,-1,2,FALSE,2,1,376,73,73,MANUAL_POSSIBLY,7.864324324,9.888559459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a5c0a47e-1,JOH-UNI-a5c0a47e,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Further to my earlier suggestion of incorporating metabolically-unmasked covalent warheads*, I spoke with a clinical colleague Dr Tim Chevassut, @ Sussex who spoke about the problematic issues of cardiovascular disease and embolisms etc with covid-19 patients, which is becoming more rife. Treatment with e. g. aspirin, warfarin or PLAVIX might be a way of countering these other effects. Just imagine if plavix was effective in vivo not only vs platelet agregation but also a covalent warhead vs MPro? I suggest we look at plavix (probably in cells) and its metabolites: COC(C(C1C(Cl)=CC=CC=1)N1CC2C(SC(C=2)=O)CC1)=O should be react enough to engage the Cys?. *See: https://discuss. postera. ai/t/round-2-is-finished-now-a-call-for-help/816/32 No fragment related",,,x0072,,,,,,,TRUE,TRUE,2.778530538,0,0,,28/04/2020,,16/06/2020,3,2,FALSE,251,4,770,123,123,MANUAL_POSSIBLY,13.01788618,13.89622683,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a5c0a47e-2,JOH-UNI-a5c0a47e,COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,,John Spencer,FALSE,TRUE,TRUE,FALSE,FALSE,"Further to my earlier suggestion of incorporating metabolically-unmasked covalent warheads*, I spoke with a clinical colleague Dr Tim Chevassut, @ Sussex who spoke about the problematic issues of cardiovascular disease and embolisms etc with covid-19 patients, which is becoming more rife. Treatment with e. g. aspirin, warfarin or PLAVIX might be a way of countering these other effects. Just imagine if plavix was effective in vivo not only vs platelet agregation but also a covalent warhead vs MPro? I suggest we look at plavix (probably in cells) and its metabolites: COC(C(C1C(Cl)=CC=CC=1)N1CC2C(SC(C=2)=O)CC1)=O should be react enough to engage the Cys?. *See: https://discuss. postera. ai/t/round-2-is-finished-now-a-call-for-help/816/32 No fragment related",,,x0072,,,,,,,TRUE,TRUE,3.719249561,0,0,,28/04/2020,,30/06/2020,3,2,FALSE,251,4,770,123,123,MANUAL_POSSIBLY,13.01788618,13.89622683,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a5c0a47e-3,JOH-UNI-a5c0a47e,COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C\C(=O)O)C1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Further to my earlier suggestion of incorporating metabolically-unmasked covalent warheads*, I spoke with a clinical colleague Dr Tim Chevassut, @ Sussex who spoke about the problematic issues of cardiovascular disease and embolisms etc with covid-19 patients, which is becoming more rife. Treatment with e. g. aspirin, warfarin or PLAVIX might be a way of countering these other effects. Just imagine if plavix was effective in vivo not only vs platelet agregation but also a covalent warhead vs MPro? I suggest we look at plavix (probably in cells) and its metabolites: COC(C(C1C(Cl)=CC=CC=1)N1CC2C(SC(C=2)=O)CC1)=O should be react enough to engage the Cys?. *See: https://discuss. postera. ai/t/round-2-is-finished-now-a-call-for-help/816/32 No fragment related",,,x0072,,,,,,,FALSE,FALSE,3.514694477,0,0,,28/04/2020,,,-1,2,FALSE,251,4,770,123,123,MANUAL_POSSIBLY,13.01788618,13.89622683,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a5c0a47e-4,JOH-UNI-a5c0a47e,COC(=O)C(c1ccccc1Cl)N1CCC(SC(C)=O)/C(=C\C(=O)O)C1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Further to my earlier suggestion of incorporating metabolically-unmasked covalent warheads*, I spoke with a clinical colleague Dr Tim Chevassut, @ Sussex who spoke about the problematic issues of cardiovascular disease and embolisms etc with covid-19 patients, which is becoming more rife. Treatment with e. g. aspirin, warfarin or PLAVIX might be a way of countering these other effects. Just imagine if plavix was effective in vivo not only vs platelet agregation but also a covalent warhead vs MPro? I suggest we look at plavix (probably in cells) and its metabolites: COC(C(C1C(Cl)=CC=CC=1)N1CC2C(SC(C=2)=O)CC1)=O should be react enough to engage the Cys?. *See: https://discuss. postera. ai/t/round-2-is-finished-now-a-call-for-help/816/32 No fragment related",,,x0072,,,,,,,FALSE,FALSE,3.583076037,0.19860005,1,,28/04/2020,,,-1,2,FALSE,251,4,770,123,123,MANUAL_POSSIBLY,13.01788618,13.89622683,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-1,RAL-MED-9a5eb9cb,CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.730586591,0.2822739,2,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-2,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C)(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,3.185678271,0.19660759,1,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-3,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.705409166,0.18481615,1,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-4,RAL-MED-9a5eb9cb,C/C=C/C(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.909261005,0.1820119,1,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-5,RAL-MED-9a5eb9cb,COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)/C=C/CN(C)C)c2ccc(C(F)(F)F)cc2)cc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,3.056196954,0.20238985,1,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-6,RAL-MED-9a5eb9cb,C=CC(=O)N(C)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.650945978,0.23611127,1,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-7,RAL-MED-9a5eb9cb,C=CC(=O)NC(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.562431956,0.23046376,2,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-8,RAL-MED-9a5eb9cb,C=CC(=O)N(C1CCCC1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.827962346,0.28180176,2,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-9,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.8120333,0.3101039,3,,28/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-10,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.981205583,0.2635213,2,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-11,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(N)=O)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,,FALSE,FALSE,2.990422407,0.2376579,2,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-12,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding. Ugi hit expansion. no fragments used",,,x1493,,,,,,Ugi,FALSE,FALSE,2.998937223,0.28635108,2,,29/04/2020,,,-1,2,FALSE,72,19,409,165,165,MANUAL_POSSIBLY,57.33136646,26.13713106,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-13,RAL-MED-9a5eb9cb,C=CC(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc(C(F)(F)F)cc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.19374696,0.11301817,1,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-14,RAL-MED-9a5eb9cb,C=CC(=O)N(C(C(=O)Nc1ccc(OC)cc1)c1cccnc1)C(C)(C)C,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.784895769,0.25356576,2,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-15,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCC1)c1cccnc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.959071609,0.3096939,3,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-16,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)C(C)(C)C,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.996207145,0.2803929,2,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-17,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)C1CCCC1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.944802929,0.24271668,2,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-9a5eb9cb-18,RAL-MED-9a5eb9cb,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C)C(=O)Nc1ccc(OC)cc1,,Med-Chem team,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of hit CVD-0001891 with single point changes - explore basic SAR, including the role of the acrylamide, which we assume to participate in covalent binding",,,x1493,,,,,,Ugi,FALSE,FALSE,2.74814847,0.22982092,2,,29/04/2020,,,-1,2,FALSE,72,19,164,26,26,MANUAL_POSSIBLY,54.93962963,17.93509259,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-1,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC(C(=O)OC)C1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.147437962,0.21999033,1,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-2,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCC(=O)OCC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,x3110,x3110,,Ugi,,Ugi,FALSE,FALSE,2.989473729,0.13393024,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-3,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC)c1cccnc1,CCC(N(C(C(NC)=O)c1cnccc1)c1ccc(C(C)(C)C)cc1)=O,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,x3124,x3124,,Ugi,5RL4,Ugi,FALSE,FALSE,2.953464521,0.13510177,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-4,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.048038113,0.13360977,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-5,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(Br)c1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.921342255,0.17052045,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-6,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)N[C@H]1CC[C@@H](C(=O)OC)C1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.584925041,0.20457482,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-7,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCCC(=O)OCC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.006931775,0.21734801,1,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-8,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.945769639,0.13300672,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-9,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(Cl)c1C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.942983846,0.16394997,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-10,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCCSC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.060283498,0.13327691,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-11,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)CCC2)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.009777433,0.19953488,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-12,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OC)c1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.873384083,0.17588632,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-13,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.904278053,0.18122402,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-14,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.929987416,0.13335827,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-15,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.002188768,0.18517187,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-16,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.930452316,0.17852369,1,,29/04/2020,,10/06/2020,3,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-17,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCSC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.046989146,0,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-18,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1OC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.861514016,0.13347664,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-19,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCOC1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.373759658,0.21456584,1,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-20,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.880237929,0.16289404,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-21,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.941154745,0.13333917,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-22,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCCC1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.984292506,0.17527348,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-23,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(F)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.884123882,0.17170167,1,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-24,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(=O)OC)c1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.935017451,0.3159923,3,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-25,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.045413595,0.17698553,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-26,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCOC)c1cccnc1,CCC(N(C(C(NCCOC)=O)c1cnccc1)c1ccc(C(C)(C)C)cc1)=O,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,x3115,x3115,,Ugi,5RL2,Ugi,FALSE,FALSE,2.943598185,0.1333501,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-27,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCCOC)c1cccnc1,CCC(N(C(C(NCCCOC)=O)c1cnccc1)c1ccc(C(C)(C)C)cc1)=O,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,x3113,x3113,,Ugi,5RL1,Ugi,FALSE,FALSE,2.957835306,0.13368577,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-28,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1cccnc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.960954044,0.17556739,1,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-29,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.99717185,0.17447835,1,,29/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-30,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC)c1cccnc1,CCNC(=O)C(N(C(=O)CC)C1=CC=C(C=C1)C(C)(C)C)C1=CN=CC=C1,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,x3359,x3359,,Ugi,5RL5,Ugi,FALSE,FALSE,2.912574147,0.1752477,1,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-31,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.219742647,0.17413,0,,29/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-32,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC1CCCO1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.3034769,0.1735338,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-33,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(Cl)cc1F)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.95668393,0.16310689,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-34,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1-c1ccccc1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.900530785,0.23680426,2,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-35,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCC1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.935623807,0.13327418,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-36,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.973321736,0.17400113,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-37,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)nc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.033888096,0.1736505,1,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-38,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OCc2ccccc2)c1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.937790735,0.18426868,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-39,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1,CCC(N(C(C(NC1CCOCC1)=O)c1cnccc1)c1ccc(C(C)(C)C)cc1)=O,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,x3117,x3117,,Ugi,5RL3,Ugi,FALSE,FALSE,3.060519241,0.13316995,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-40,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.818458659,0.16889054,1,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-41,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.845347095,0.1693669,1,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-42,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1Cl)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.865733612,0.1633456,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-43,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.018049067,0.13390326,0,,30/04/2020,,26/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-44,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CC1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.913930396,0.1761203,1,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-45,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1OC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.943840449,0,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-46,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(F)c1)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.886519956,0.1726607,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-47,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,CCC(=O)N(C(C(=O)NCCC1=CC(F)=CC=C1)C1=CN=CC=C1)C1=CC=C(C=C1)C(C)(C)C,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,P0047,P0047,,Ugi,,Ugi,FALSE,FALSE,2.956457443,0.18354318,1,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-48,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccn1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.180059117,0.17816764,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-49,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnc[nH]1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.300090923,0.18652622,1,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-50,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1O,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.210141527,0.18268764,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-51,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1N,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.194644219,0.25582945,2,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-52,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.118213347,0.13401344,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-53,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Cl)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.126792873,0.1325674,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-54,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.144408642,0.13334946,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-55,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1C,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.29384017,0.13452789,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-56,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1C,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.117116142,0.25656247,1,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-57,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OCC)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.130407926,0,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-58,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.107503531,0.13379973,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-59,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1C,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.287348795,0,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-60,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(C(C)(F)F)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.335073029,0.1343993,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-61,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1C,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.122817296,0,0,,30/04/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-62,LON-WEI-adc59df6,C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@@H]1c1ccccc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.597538539,0,0,,30/04/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-63,LON-WEI-adc59df6,C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1c1ccccc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.597538539,0.35321566,2,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-64,LON-WEI-adc59df6,C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1C1CCCCC1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.787575225,0.3563,2,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-65,LON-WEI-adc59df6,C=CC(=O)N(c1cnc(OC)c(C#N)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.358743844,0.20024937,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-66,LON-WEI-adc59df6,C=CC(=O)N(C(C)COc1cccc(F)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.395432543,0.17497614,0,,30/04/2020,,26/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-67,LON-WEI-adc59df6,C=CC(=O)N(C1CCCC(C(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.626166876,0.20344573,0,,30/04/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-68,LON-WEI-adc59df6,C=CC(=O)N(c1ccc2cc[nH]c2c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.172033101,0,0,,30/04/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-69,LON-WEI-adc59df6,C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@@H]1C[C@H]1CC(C)(C)C,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.954593642,0.30683827,1,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-70,LON-WEI-adc59df6,C=CC(=O)N(c1cnc(N(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.347985717,0.2855565,2,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-71,LON-WEI-adc59df6,C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC1c1ccccc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.597538539,0.35287726,2,,30/04/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-72,LON-WEI-adc59df6,C=CC(=O)N(C(CO)CC#CC)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.85067848,0.1753369,0,,01/05/2020,,26/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-73,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(CC)c(I)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.217928429,0.3102051,3,,01/05/2020,,10/06/2020,3,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-74,LON-WEI-adc59df6,C#Cc1cncc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)c1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.372204708,0.2075042,1,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-75,LON-WEI-adc59df6,C=CC(=O)N(C1CC(CSC)C1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.489727286,0.17928559,1,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-76,LON-WEI-adc59df6,C=CC(=O)N(CCC1COC(C)(C)C1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.69952746,0.26003534,1,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-77,LON-WEI-adc59df6,C=CC(=O)N(c1ccccc1Oc1cc(F)cc(F)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.146285964,0.22137012,1,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-78,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(CCC#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.095590877,0.13458955,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-79,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(I)c(Br)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.251008801,0.2831592,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-80,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.101225393,0.28392163,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-81,LON-WEI-adc59df6,C=CC(=O)N(c1cnc(C)s1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.410671502,0.17084816,1,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-82,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(C)(C)C#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.206353172,0.17260313,1,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-83,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C2CCOC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.407772144,0.17510264,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-84,LON-WEI-adc59df6,C=CC(=O)N(c1cnc(OC)c(Br)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.322709199,0.2824151,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-85,LON-WEI-adc59df6,C=CC(=O)N(c1cnn(C2CC2)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.368950862,0.2487051,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-86,LON-WEI-adc59df6,C=CC(=O)N(C1CCC(C)NC1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.804408762,0.3836468,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-87,LON-WEI-adc59df6,C#CCOc1ccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)cc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.122630685,0.13403046,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-88,LON-WEI-adc59df6,C=CC(=O)N(c1ccc2c(c1)NC(=O)NC2)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.38797525,0.28024602,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-89,LON-WEI-adc59df6,C=CC(=O)N(C1COC2(CCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,4.25815971,0.17431003,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-90,LON-WEI-adc59df6,C=CC(=O)N(C1CCCc2cc(O)ccc21)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.509473991,0.35515264,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-91,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(C(F)(F)CF)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.29176001,0.3122184,3,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-92,LON-WEI-adc59df6,C=CC(=O)N(C1CCC2(CCCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,4.134966672,0,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-93,LON-WEI-adc59df6,C=CC(=O)N(C1CC(C)OC1=O)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.881559587,0.32861602,2,,01/05/2020,,26/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-94,LON-WEI-adc59df6,C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.82222491,0,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-95,LON-WEI-adc59df6,C=CC(=O)N(c1ccc(N2CCC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,2.945813569,0.13469861,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-96,LON-WEI-adc59df6,C=CC(=O)N(C1CCOC1=O)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.622002611,0.32687438,2,,01/05/2020,,26/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-97,LON-WEI-adc59df6,C=CC(=O)N(C1CC(OC(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.441782133,0.18585873,1,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-98,LON-WEI-adc59df6,C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)[C@H]1C[C@H](c2ccccc2C)C1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.188245396,0.28285456,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-99,LON-WEI-adc59df6,C=CC(=O)N(C(C(=O)NC(C)(C)C)c1cccnc1)C1CC12CC(C)(C)C2,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,4.303485385,0.32021242,2,,01/05/2020,,10/06/2020,3,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-100,LON-WEI-adc59df6,C=CC(=O)N(c1cccc(-c2cncnc2)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.135679984,0.24419916,2,,01/05/2020,,,-1,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-101,LON-WEI-adc59df6,C=CC(=O)N(c1cc(C)cc(N)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.134006904,0.1343796,0,,01/05/2020,,13/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-102,LON-WEI-adc59df6,C=CC(=O)N(c1ccc2c(c1)C=CCCC2)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.324011719,0.28275913,2,,01/05/2020,,26/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-103,LON-WEI-adc59df6,C#Cc1cccc(N(C(=O)C=C)C(C(=O)NC(C)(C)C)c2cccnc2)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.15917976,0.13421229,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-adc59df6-104,LON-WEI-adc59df6,C=CC(=O)N(c1ccc2c(ccn2C)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,"Hit expansion on initial Ugi hits. submitted by Matt, designed by London lab. No fragments specifically cited",,,x0072,,,,,,Ugi,FALSE,FALSE,3.156581454,0,0,,01/05/2020,,20/05/2020,2,2,FALSE,491,104,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-5f377dcc-1,ANT-OPE-5f377dcc,CCP(CC)(CC)=[Au]C1N(C(C)(C)C)C=CN1C(C)(C)C,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,"Another gold warhead One step synthesis No fragments used in design.",,,x0107,,,,,,,FALSE,FALSE,4.535176954,0.9005949,,,01/05/2020,,,-1,2,FALSE,42,1,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-1,AAR-POS-8a4e0f60,CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cn1nnc2ccccc21,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,TRUE,TRUE,2.1884961,0,0,,01/05/2020,03/05/2020,26/05/2020,2,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-2,AAR-POS-8a4e0f60,CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cc1noc2ccccc12,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,TRUE,TRUE,2.273606044,0,0,,01/05/2020,03/05/2020,20/05/2020,2,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-3,AAR-POS-8a4e0f60,O=C(NCc1noc2ccccc12)N(Cc1cccs1)c1ccc(F)cc1,,Aaron Morris,TRUE,TRUE,FALSE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,TRUE,TRUE,2.404343099,0.0863952,1,,01/05/2020,03/05/2020,,-1,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-4,AAR-POS-8a4e0f60,CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,TRUE,TRUE,2.087043442,0.05558773,0,,01/05/2020,03/05/2020,01/06/2020,3,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-5,AAR-POS-8a4e0f60,COc1ccccc1C(CNC(=O)Cn1nnc2ccccc21)NC(=O)CNc1nccs1,,Aaron Morris,TRUE,TRUE,FALSE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,FALSE,FALSE,2.991925847,0.2031994,1,,01/05/2020,03/05/2020,,-1,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-6,AAR-POS-8a4e0f60,COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,TRUE,TRUE,2.127945242,0,0,,01/05/2020,03/05/2020,26/05/2020,2,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-7,AAR-POS-8a4e0f60,CN(C(=O)Cn1nnc2ccccc21)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,,Aaron Morris,TRUE,TRUE,TRUE,TRUE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",37.8,4.4225082,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.410812445,0,0,02/05/2020,02/05/2020,03/05/2020,01/06/2020,3,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-8,AAR-POS-8a4e0f60,CN(Cc1ccc(OCc2cccs2)cc1)C(=O)Cn1nnc2ccccc21,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,TRUE,TRUE,2.193458764,0,0,,02/05/2020,03/05/2020,20/05/2020,2,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-9,AAR-POS-8a4e0f60,CN(C(=O)Cc1noc2ccccc12)c1ccc(NC(=O)OC(C)(C)C)cc1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.309647781,0,0,,02/05/2020,03/05/2020,20/05/2020,2,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-10,AAR-POS-8a4e0f60,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,TRUE,TRUE,2.174264956,0,0,,02/05/2020,03/05/2020,20/05/2020,2,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-8a4e0f60-11,AAR-POS-8a4e0f60,CN(Cc1nnc2ccccn12)C(=O)N(Cc1cccs1)c1ccc(Br)cc1,,Aaron Morris,TRUE,TRUE,FALSE,FALSE,FALSE,"Prior SARS inhibitors that are present in Enamine Real Space. See here: https://discuss. postera. ai/t/a-brief-exploration-of-past-sars-small-molecule-inhibitors/895/22?u=aaron. morris. IDs for Enamine in order of submission: s_22____5732348____13206668, s_22____5732348____132823, s_272164____9388766____17338746, m_275592____14114838____15844248____13186276, m_275592____14114668____15844248____15856954, s_22____10119430____13206668, s_22____4934418____13206668, s_22____2263492____13206668, s_22____12335866____132823, s_22____1723102____13206668, s_272164____9388692____9374292,",,,x0072,,,,,,,FALSE,FALSE,2.607626348,0.08948674,1,,02/05/2020,03/05/2020,,-1,2,FALSE,139,11,583,41,41,PRIOR_SARS_INHIBITOR,10.58833333,14.03431667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-1,JAN-GHE-4287bd1a,C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,,TRUE,TRUE,2.146624997,0,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-2,JAN-GHE-4287bd1a,Cc1ccc(S(=O)(=O)NC(=O)Cn2ccccc2=O)cc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,,TRUE,TRUE,2.013755026,0.055411827,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-3,JAN-GHE-4287bd1a,N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(F)c2)ccc1=O,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,,FALSE,FALSE,2.878189291,0.23926654,1,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-4,JAN-GHE-4287bd1a,CCn1cc(C#N)c(=O)n(CC(=O)/C(C#N)=C2\Nc3ccccc3S2)c1=O,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,,FALSE,FALSE,3.03365827,0.05539398,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-5,JAN-GHE-4287bd1a,O=C1CCCCN(CC(=O)N2CCSc3ccccc32)C1=O,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.455626654,0.054681614,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-6,JAN-GHE-4287bd1a,N#CCCN(C(=O)CN1CCCCC(=O)C1=O)c1ccc(F)cc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.436958636,0.054840937,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-7,JAN-GHE-4287bd1a,Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.169140595,0.123206556,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-8,JAN-GHE-4287bd1a,O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,,TRUE,TRUE,3.165743543,0.12349916,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-4287bd1a-9,JAN-GHE-4287bd1a,O=C(Nc1cccnc1)C1=CS(=O)(=O)CCC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Selection of reactive covalent binding Enamine REAL compounds. Based on diverse fragment combinations and aimed at CYS145 binding (enamine REAL codes) Z2517205702 Z442185328 Z1181613711 Z441221652 Z2806541131 Z2769975095 Z1607440029 Z2599432013 Z3292352914",,,x0072,,,,,,,TRUE,TRUE,2.841164659,0.054918133,0,,02/05/2020,,,-1,2,FALSE,140,9,266,30,30,MANUAL_POSSIBLY,5.9775,14.7922875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-86445305-1,JAN-GHE-86445305,CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN1CCCC1=O)C1=CC(=O)N(Cc2ccccc2)C1=O,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Design based on PDB 6y2f and comments made by P. W. Kenny (SARS-CoV-2 main protease design themes based on 6y2f X-ray crystal structure) Maleimide warhead instead of alpha keto amide/ aldehyde",,,x0072,,,,,,,FALSE,FALSE,3.82875815,0.7671835,,,02/05/2020,,,-1,2,FALSE,140,3,194,31,31,MANUAL_POSSIBLY,13.45393939,16.48413636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-86445305-2,JAN-GHE-86445305,CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C1=CC(=O)N(Cc2ccccc2)C1=O,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Design based on PDB 6y2f and comments made by P. W. Kenny (SARS-CoV-2 main protease design themes based on 6y2f X-ray crystal structure) Maleimide warhead instead of alpha keto amide/ aldehyde",,,x0072,,,,,,,FALSE,FALSE,3.958009279,0.81653094,,,02/05/2020,,,-1,2,FALSE,140,3,194,31,31,MANUAL_POSSIBLY,13.45393939,16.48413636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-86445305-3,JAN-GHE-86445305,CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=C(C#N)C#N)CN1CCCC1=O,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Design based on PDB 6y2f and comments made by P. W. Kenny (SARS-CoV-2 main protease design themes based on 6y2f X-ray crystal structure) Maleimide warhead instead of alpha keto amide/ aldehyde",,,x0072,,,,,,Ugi,FALSE,FALSE,3.775630809,0.38789642,3,,02/05/2020,,,-1,2,FALSE,140,3,194,31,31,MANUAL_POSSIBLY,13.45393939,16.48413636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-LEF-e1854a6f-1,BRU-LEF-e1854a6f,C=CC(=O)N(c1ccccn1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Close analog of acrylamide hit LON-WEI-b8d-27. replace Ph with 2-pyridyl to modify reactivity of acrylamide.,,,x0072,,,,,,Ugi,FALSE,FALSE,2.84697207,0.30976897,3,,02/05/2020,,,-1,2,FALSE,113,1,111,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-LEF-8bac3ce8-1,BRU-LEF-8bac3ce8,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccn1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"close analog of active acrylamide LON-WEI-b8d-27. Replace aniline with 2-pyridyl. Lower LogD, removes aniline.",,,x0072,,,,,,Ugi,FALSE,FALSE,2.981306509,0.31049436,3,,02/05/2020,,,-1,2,FALSE,113,1,115,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-LEF-973da26b-1,BRU-LEF-973da26b,C=CC(=O)N(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"this is an ugly molecule, but is proposed as a pairwise comparator to LON-WEI-b8d-27 where the p-CF3 is replaced by a p-NMe2 to see if a less reactive acrylamide will still show reasonable activity.",,,x0072,,,,,,Ugi,FALSE,FALSE,2.832166352,0.16990831,1,,02/05/2020,,,-1,2,FALSE,113,1,200,34,34,MANUAL_POSSIBLY,14.61128205,11.32157692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-1,AAR-POS-fca48359,O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,1.923250127,0,0,,02/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-2,AAR-POS-fca48359,O=C(/C=C/c1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,1.869205027,0,0,,02/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-3,AAR-POS-fca48359,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.051026873,0,0,,02/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-4,AAR-POS-fca48359,COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,1.974840627,0,0,,02/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-5,AAR-POS-fca48359,CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,1.933022102,0,0,,02/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-6,AAR-POS-fca48359,COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccccc2Cl)N1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.033600026,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-7,AAR-POS-fca48359,O=C(O)[C@@H]1CCCN1C(=O)CC(CNC(=O)[C@@H]1CSCN1)c1ccc(Cl)cc1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.580693531,0.31724775,2,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-8,AAR-POS-fca48359,O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.389088844,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-9,AAR-POS-fca48359,O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,Ugi,TRUE,TRUE,3.040790104,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-10,AAR-POS-fca48359,COCCN1C(=O)[C@@H]2C(Cc3c[nH]c4ccccc34)NC3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,4.242266897,0.16094379,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-11,AAR-POS-fca48359,Cc1ccc(N(C(=O)C2N3C(=O)CC3S(=O)(=O)C2(C)C)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.830003508,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-12,AAR-POS-fca48359,N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,FALSE,FALSE,2.874060549,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-13,AAR-POS-fca48359,NC(=O)CCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,4.343590986,0.16094379,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-14,AAR-POS-fca48359,O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,2.635805262,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-15,AAR-POS-fca48359,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.34409427,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-16,AAR-POS-fca48359,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.73979509,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-17,AAR-POS-fca48359,CC(C)=C1CC[C@@H](C)CC1=O,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.192551683,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-18,AAR-POS-fca48359,CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,2.56669523,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-21,AAR-POS-fca48359,O=C(O)C1=CC(O)C(O)C(O)C1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.769079217,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-22,AAR-POS-fca48359,CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,3.563047613,0.06931472,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-fca48359-23,AAR-POS-fca48359,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,"Similar compounds found in VITAS dataset to other Moonshot submissions VITAS IDs: 265864,219376,1288117,16243,462847,1054138,1399707,1375844,1375916,1370499,1367550,1378884,1371469,506333,1350688,1286409,836789,1392100,565642,565642,587678,565747,585423",,,x0072,,,,,,,TRUE,TRUE,4.817901582,0,0,,03/05/2020,,,-1,2,FALSE,139,21,254,35,35,MANUAL_POSSIBLY,5.25,18.80916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-1,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.172171303,0.13435514,0,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-2,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.018057121,0.16386749,1,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-3,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,2.919787928,0.18551582,1,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-4,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.087049993,0.13461325,0,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-5,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.007795233,0.20271027,1,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-6,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.078900444,0.13498858,0,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-7,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,2.836378732,0.17203152,1,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-8,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.175459872,0.13532683,0,,03/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-9,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,2.974559163,0.13367647,0,,04/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-10,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.009138337,0.17893444,1,,04/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-11,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.059323275,0.16944797,1,,04/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-12,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccccc1Br)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.03376318,0.20794648,1,,04/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-d1c9908a-13,LON-WEI-d1c9908a,C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(F)c1C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,More expansion on Ugi. No fragments used in design,,,x0072,,,,,,Ugi,TRUE,TRUE,3.146336926,0.3136571,3,,04/05/2020,,27/04/2020,2,2,FALSE,491,13,51,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-1,JAR-IMP-b007c7c2,CCc1ccc(-c2nc(-c3nnc4n(OC)c5c[nH]nc5n34)n3nc(C)cc(C)c23)c(=O)n1C(C)[C@H](C)C1C=CCN1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.237283732,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-2,JAR-IMP-b007c7c2,COC1=CCC(O)=C1[C@@H]1C=C(C)N(C(=O)[C@@H]2CC3=CCC(OC)=C3C(=O)O2)C2=C1C=CCC2,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,4.998432758,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-3,JAR-IMP-b007c7c2,CCCCc1cc(C)cc(C(=O)OC2=C(C)CC=C2C)c1NC(=O)c1nc(F)c2c(=N)nc(N)[nH]n12,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,3.842824242,0.9295683,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-4,JAR-IMP-b007c7c2,CCC1=C([C@H]2O[C@@H](n3c(=S)[nH]c4c3=NNCC=4OC)[C@H](C)[C@@H]2C)C(=O)N2CC(OC)=CC(C)=C12,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.363282931,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-5,JAR-IMP-b007c7c2,CN1C(C2=CC=CC2)=c2oc([C@@H]3C=CC=CN3C(=O)C3=CCC(=O)N3)nc2=CC1C1=CC=CC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.300148984,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-6,JAR-IMP-b007c7c2,CCN1C(=O)N[C@](C)(n2[nH]cc2CN2C(=O)[C@](NC(C)=O)(C3C=CC=CC3)C3=C2C(C)=C(C)C3)C1=O,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.164961853,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-7,JAR-IMP-b007c7c2,CCC[C@@H](CC)N(CCC(C)C)C(=O)NOC1=C(C)CC(C)=C1NC(=O)[C@@H]1C=CCC(=O)O1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,4.632999706,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-8,JAR-IMP-b007c7c2,CC1=CC(S)c2c1n(C1=C(S)C(S)=CC1)c(=O)n2NC(=O)Nc1c2c(nn1C(C)C)OCCO2,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,4.965848811,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-9,JAR-IMP-b007c7c2,Cn1c(Cn2c(-c3nc4c(c(=O)n3C)=NCC=4N)cc3c2C=CCC3)nc2c(c1=O)CNC=C2,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,4.348489736,0.81725216,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-10,JAR-IMP-b007c7c2,CCO[C@@H](NC(=O)N1C(=O)C2(O[C@@H]3C=CC=C[C@H]3O2)C2=CCC(CC)=C21)C(=O)c1n[nH][nH]1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.599227878,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-11,JAR-IMP-b007c7c2,CC(=O)CCC(=O)n1c2c(n(NC(=O)CN3C=[SH]C=NC3(C)C(C)=O)c1=O)=CCCC=2,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,4.95728225,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-13,JAR-IMP-b007c7c2,C=COC1=C(O)c2ccnn2[C@H]1NC(=O)N1C(=O)C2(O[C@@H]3CC=C(N)[C@H]3O2)c2ccccc21,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,5.473370342,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-14,JAR-IMP-b007c7c2,CCN1C(=O)N[C@](C)(n2[nH]cc2CN2C(=O)[C@](NC(C)=O)(C3=C(C(C)=O)CC=C3)C3=C2C(C)C(C)=C3)C1=O,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.260081765,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-15,JAR-IMP-b007c7c2,CCCN(C(C)=O)N(CC)C(=O)[C@H]1O[C@@H](N2C=CNc3c2nc[nH]c3=O)[C@H](C)[C@@H]1C(C)C,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.037084666,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-16,JAR-IMP-b007c7c2,CC(C)CN(CC1=CCCC1)C(=O)NOc1ncccc1NC(=O)[C@@H]1C=NNC(=O)O1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,4.157083698,0.8418828,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-17,JAR-IMP-b007c7c2,CCC1=NN(C)CC2=C1N(Cc1c[nH]n1[C@@]1(C)NC(=O)N(C)C1=O)C(=O)[C@]2(NC(C)=O)C1=CCC=C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.214088637,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-18,JAR-IMP-b007c7c2,CC[C@]1(Nn2c(=O)nn[nH]c2=O)N=CCN(n2c(=O)n(CN3N=CCC3=O)c3c(C)ccc(Cl)c32)C1=O,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,4.962009799,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-19,JAR-IMP-b007c7c2,C=CC1=C([C@H]2COC3C(=O)C=C(C)N=C3O2)OC(C(=O)NC2=C(C)C=CC2C=C)=CC1CC,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,5.641147172,1,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-b007c7c2-20,JAR-IMP-b007c7c2,CC1=CCC(C2CCC2)=C1c1nnc([C@H]2COc3[nH]ccc3O2)n1Nc1nnc(C2CCC2)o1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was compound 35 from 2011Akaji, which is a tetrapeptide transition state mimic for SARS-CoV(-1), with an IC50 of 98 nM [1]. The intent of this work-package was to try and find some non-peptide mimics. The generative part of the method is based on Jan Jensen's python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. Each step of the GA evaluated 42 conformers (generated with open-babel, scored with RMSD) of the trial compound, then maximised the 3D chemical overlap of these conformers against the reference molecule in a single 3D pose. The highest conformer score was used in the GA. The algorithm takes approximately 5 cpu seconds per molecule, which is mostly linear in the number of conformers that are checked. 18145 separate GA streams with a population size of 50 and 100 generations were seeded with the MPro-XChem hits (i. e. all fragments) and the first 1000 molecules of ZINC, and scored with a purely electrostatic chemical similarity. The elite (highest scoring) structures from these runs were then used to seed a second round of 9525 GA streams, where the metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). So the molecules here are the best of ~138 million evaluated molecules, after 200 generations of evolution. The final outputs were simply ranked by the scoring function, and approx. 30% discarded by a simple RDKIT 'problematic group' filter. Clearly the algorithm has been rather keen to put lots of heteroatoms (O,N,S) in place, in order to reproduce a chemical similarity to the peptide backbone. No analysis of stability was made. No chemist has adjusted or post-processed these structures. Clearly much is missing from the metric - and any suggestions on how to 'fix' a structure with some obviously problematic hetero atoms / groups would be greatly appreciated! These could then be easily re-scored, to see whether the metric still thought they were similar. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service,  DOI: [10. 14469/hpc/2232](http://doi. org/10. 14469/hpc/2232). The overall aim of this work is to characterise the transition states of the actual substrates of 3CL-pro, and then use this GB-GA generative method, and a suitably developed metric to direct suggest transition state analogues. Future work will be to develop the metrics to make closer analogues, and with Kuano to build a robust platform with more sophisticated synthesis likelihood & stability filters. [1] Akaji, K. , Konno, H. , Mitsui, H. , Teruya, K. , Shimamoto, Y. , Hattori, Y. , … Sanjoh, A. (2011). Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors. __Journal of Medicinal Chemistry__, __54__(23), 7962–7973. https://doi. org/10. 1021/jm200870n.",,,x0072,,,,,,,FALSE,FALSE,4.396456191,0.9284605,,,04/05/2020,,,-1,2,FALSE,50,19,3296,515,,DOCKING,12.19314156,11.74331347,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANO-UNK-b6bccdab-1,ANO-UNK-b6bccdab,CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4ccccc34)ccn2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Testing.,,,x0072,,,,,,,FALSE,FALSE,2.556119189,0.18911868,2,,04/05/2020,,,-1,2,FALSE,1878,1,10,1,1,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-1,AAR-POS-0daf6b7e,O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1,CC(=O)N(C1CS(=O)(=O)C=C1)c2ccccc2,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1311,x1311,,Chloroacetamide,5RFG,,TRUE,TRUE,3.108002805,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-2,AAR-POS-0daf6b7e,O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1,CC(=O)N1CCN(Cc2ccc(Cl)s2)CC1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1334,x1334,,Chloroacetamide,5RFH,piperazine-chloroacetamide,TRUE,TRUE,2.186169466,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-4,AAR-POS-0daf6b7e,COc1cccc2sc(NC(=O)CCl)nc12,COc1cccc2sc(NC(=O)C)nc12,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1348,x1348,,Chloroacetamide,5RFJ,,TRUE,TRUE,2.058554629,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-5,AAR-POS-0daf6b7e,O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1,CC(=O)N1CCC(CC1)NC(=O)c2ccccc2,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1351,x1351,,Chloroacetamide,5RFK,,TRUE,TRUE,1.802284841,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-6,AAR-POS-0daf6b7e,O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1,Oc1ccccc1NC(=O)C2CCN(CC2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,,x1358,x1358,,Chloroacetamide,5RFL,,TRUE,TRUE,1.958987499,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,1087,443,443,MANUAL_POSSIBLY,163.334,40.19940219,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-7,AAR-POS-0daf6b7e,Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1,Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1374,x1374,,Chloroacetamide,5RFM,,TRUE,TRUE,3.134050239,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-8,AAR-POS-0daf6b7e,O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1,Fc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1375,x1375,,Chloroacetamide,5RFN,,TRUE,TRUE,3.15971089,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-10,AAR-POS-0daf6b7e,CC(NC(=O)CCl)c1cccc(Cl)c1,CC(NC(=O)C)c1cccc(Cl)c1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1382,x1382,,Chloroacetamide,5RFP,,TRUE,TRUE,2.2602039,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-14,AAR-POS-0daf6b7e,O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1,CC(=O)N1CC(c2ccccc2)c3ccccc3C1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1392,x1392,,Chloroacetamide,5RFT,,TRUE,TRUE,2.553585179,0.06931472,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-15,AAR-POS-0daf6b7e,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1,CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)s2,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1402,x1402,,Chloroacetamide,5RFU,piperazine-chloroacetamide,TRUE,TRUE,2.268576162,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-16,AAR-POS-0daf6b7e,O=C(CCl)N1CCN(C(=O)c2cccs2)CC1,CC(=O)N1CCN(CC1)C(=O)c2cccs2,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1412,x1412,,Chloroacetamide,5RFV,piperazine-chloroacetamide,TRUE,TRUE,2.04758389,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-18,AAR-POS-0daf6b7e,COc1ccc(N2CCN(C(=O)CCl)CC2)cc1,COc1ccc(cc1)N2CCN(CC2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1425,x1425,,Chloroacetamide,5RFX,piperazine-chloroacetamide,TRUE,TRUE,1.767203661,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-20,AAR-POS-0daf6b7e,O=C(CCl)Nc1cccnc1Cl,CC(=O)Nc1cccnc1Cl,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1478,x1478,,Chloroacetamide,5RFZ,,TRUE,TRUE,1.996358345,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-21,AAR-POS-0daf6b7e,CC(=O)N1CCN(C(=O)CCl)CC1,CC(=O)N1CCN(CC1)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1493,x1493,,Chloroacetamide,5RG0,piperazine-chloroacetamide,TRUE,TRUE,1.979074036,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-22,AAR-POS-0daf6b7e,OCC1(c2ccccn2)CCCC1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0887,x0887,x0887,XChem screen - dimer interface,5RF0,,FALSE,FALSE,2.444174568,0,0,,05/05/2020,,,-1,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-23,AAR-POS-0daf6b7e,Cn1ccc(C(=O)NC[C@@H]2CCCO2)n1,,Aaron Morris,TRUE,TRUE,TRUE,TRUE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1187,x1187,x1187,XChem screen - dimer interface,5RFA,,TRUE,TRUE,2.653050501,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-24,AAR-POS-0daf6b7e,O=S1(=O)CC(O)C1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1012,x1012,x1012,XChem screen - surface,5RF5,,TRUE,TRUE,3.070231731,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-25,AAR-POS-0daf6b7e,Oc1ccccc1CNc1nc2ccccc2[nH]1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0390,x0390,x0390,XChem screen - surface,5REC,,TRUE,TRUE,1.974501638,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-27,AAR-POS-0daf6b7e,c1cnc(N2CCC3(CCOC3)C2)cn1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0425,x0425,x0425,XChem screen - surface,5RGJ,,TRUE,TRUE,3.660166953,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-28,AAR-POS-0daf6b7e,c1ccc(SCCN2CCOCC2)cc1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0398,x0398,x0398,XChem screen - surface,5RED,,TRUE,TRUE,1.82071158,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-29,AAR-POS-0daf6b7e,Clc1cccc(CN2CCOCC2)c1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID. docking with SeeSAR - derivatives designed from starting with fragment.,,,,x0669,x0669,x0669,XChem screen - surface,5REI,,TRUE,TRUE,1.601750379,0,0,,05/05/2020,,16/04/2021,6,2,FALSE,139,39,307,124,124,MANUAL_POSSIBLY,43.25387097,24.68552903,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-30,AAR-POS-0daf6b7e,OCC1CN(Cc2ccccc2)CCO1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1163,x1163,x1163,XChem Screen - xtal contact,5RGS,,TRUE,TRUE,2.246438288,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-32,AAR-POS-0daf6b7e,NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0177,x0177,x0177,XChem Screen - xtal contact,5RE5,,TRUE,TRUE,1.667818141,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-33,AAR-POS-0daf6b7e,CC(=O)Nc1ccc(Oc2ncccn2)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0194,x0194,x0194,XChem Screen - xtal contact,5RE6,,TRUE,TRUE,1.843129062,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-34,AAR-POS-0daf6b7e,CCNCc1cn(C)nn1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1226,x1226,x1226,XChem Screen - xtal contact,5RFB,,TRUE,TRUE,2.511301235,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-35,AAR-POS-0daf6b7e,COC(=O)Nc1sc(C)nc1-c1ccccc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1235,x1235,x1235,XChem Screen - xtal contact,5RFC,,TRUE,TRUE,2.046193505,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-36,AAR-POS-0daf6b7e,Fc1cccc(CNCc2ccco2)c1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0350,x0350,x0350,XChem Screen - xtal contact,5RE8,,TRUE,TRUE,1.769113538,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-37,AAR-POS-0daf6b7e,Oc1ccccn1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1002,x1002,x1002,XChem Screen - xtal contact,5RF4,,TRUE,TRUE,2.523487433,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-38,AAR-POS-0daf6b7e,CC1CN(C(=O)Cn2cccn2)CCO1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1132,x1132,x1132,XChem Screen - xtal contact,5RF9,,TRUE,TRUE,2.776506673,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-39,AAR-POS-0daf6b7e,CS(=O)(=O)Cc1nc2ccccc2[nH]1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1237,x1237,x1237,XChem Screen - xtal contact,5RFD,,TRUE,TRUE,2.134995379,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-40,AAR-POS-0daf6b7e,CC(C)N(C)c1ncnc2c1cnn2C,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1101,x1101,x1101,XChem Screen - xtal contact,5RGR,,TRUE,TRUE,2.605721487,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-41,AAR-POS-0daf6b7e,NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0499,x0499,x0499,XChem Screen - xtal contact,5REG,,TRUE,TRUE,2.250644653,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-42,AAR-POS-0daf6b7e,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1119,x1119,x1119,XChem Screen - xtal contact,5RF8,,TRUE,TRUE,1.829622351,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-43,AAR-POS-0daf6b7e,O=C(c1ccc2c(c1)OCO2)N1CCCCCC1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0376,x0376,x0376,XChem Screen - xtal contact,5REA,,TRUE,TRUE,1.77512486,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-44,AAR-POS-0daf6b7e,CN1CCN(C(=O)Nc2ccccc2)CC1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0165,x0165,x0165,XChem Screen - xtal contact,5RGG,,TRUE,TRUE,1.547103659,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-45,AAR-POS-0daf6b7e,CC(=O)NCc1ccc(S(N)(=O)=O)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x0336,x0336,x0336,XChem Screen - xtal contact,5RE7,,TRUE,TRUE,1.666733503,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,39,77,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-0daf6b7e-46,AAR-POS-0daf6b7e,Cc1cc(F)ccc1CS(N)(=O)=O,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Second batch of submissions of fragments in order to generate Moonshot CID.,,,x0072,x1086,x1086,x1086,XChem screen - dimer interface,5RGQ,,TRUE,TRUE,2.077238845,0,0,,06/05/2020,,16/04/2021,6,2,FALSE,139,39,77,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-1,AAR-POS-d2a4d1df,CS(=O)(=O)NCCc1ccccc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0072,x0072,x0072,XChem Screen - active site,5R7Y,,TRUE,TRUE,1.557020519,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-2,AAR-POS-d2a4d1df,CC(=O)NCCc1c[nH]c2ccc(F)cc12,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0104,x0104,x0104,XChem Screen - active site,5R7Z,,TRUE,TRUE,1.961816168,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-4,AAR-POS-d2a4d1df,CN1CCCc2ccc(S(N)(=O)=O)cc21,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0195,x0195,x0195,XChem Screen - active site,5R81,,TRUE,TRUE,2.141838184,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-5,AAR-POS-d2a4d1df,CCNc1ccc(C#N)cn1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0305,x0305,x0305,XChem Screen - active site,5R82,,TRUE,TRUE,2.158990411,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-6,AAR-POS-d2a4d1df,Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0354,x0354,x0354,XChem Screen - active site,5RE9,,TRUE,TRUE,1.643161127,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-7,AAR-POS-d2a4d1df,OC1CCN(Cc2ccsc2)CC1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0387,x0387,x0387,XChem Screen - active site,5REB,,TRUE,TRUE,2.10595311,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-8,AAR-POS-d2a4d1df,Cc1nnc(CN2CCC=C(F)C2)s1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0395,x0395,x0395,XChem Screen - active site,5RGH,,TRUE,TRUE,3.103162124,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-9,AAR-POS-d2a4d1df,Cc1cc(CN(C)C(=O)NC2CC2)no1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0397,x0397,x0397,XChem Screen - active site,5RGI,,TRUE,TRUE,2.318184151,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-10,AAR-POS-d2a4d1df,O=C(NCCc1ccncc1)c1ccccc1F,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0426,x0426,x0426,XChem Screen - active site,5RGK,,TRUE,TRUE,1.654798266,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-11,AAR-POS-d2a4d1df,O=C(Nc1ccccc1)Nc1cccnc1,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0434,x0434,x0434,Aminopyridine-like,5R83,3-aminopyridine-like,TRUE,TRUE,1.494928508,0,0,,06/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-12,AAR-POS-d2a4d1df,O=C(NCCc1ccncc1)NC1CCCCC1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0540,x0540,x0540,XChem Screen - active site,5REH,,TRUE,TRUE,1.883827618,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-14,AAR-POS-d2a4d1df,NC(=O)[C@H]1CCC[C@H]1c1ccsc1,,DSi-Poised Library,FALSE,FALSE,FALSE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0874,x0874,x0874,XChem Screen - active site,5REZ,,FALSE,FALSE,3.21285629,0.28600985,1,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-15,AAR-POS-d2a4d1df,NS(=O)(=O)c1ccc(Br)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0946,x0946,x0946,XChem Screen - active site,5RF1,,TRUE,TRUE,1.598731901,1,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-16,AAR-POS-d2a4d1df,CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr,,DSi-Poised Library,FALSE,FALSE,FALSE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0967,x0967,x0967,XChem Screen - active site,5RG1,Ugi,FALSE,FALSE,2.918279286,0.16244191,1,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-17,AAR-POS-d2a4d1df,CCC(=N)N,CCC(=N)N,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0991,x0991,x0991,XChem Screen - active site,5RF2,,TRUE,TRUE,2.753593417,1,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-18,AAR-POS-d2a4d1df,Nc1cncnc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0995,x0995,x0995,XChem Screen - active site,5RF3,,TRUE,TRUE,2.586702048,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-19,AAR-POS-d2a4d1df,N#Cc1ccc(N2CCCOCC2)cn1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x1077,x1077,x1077,XChem Screen - active site,5RF6,,TRUE,TRUE,2.327950601,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-20,AAR-POS-d2a4d1df,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x1093,x1093,x1093,XChem Screen - active site,5RF7,,TRUE,TRUE,2.162933978,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-21,AAR-POS-d2a4d1df,N#Cc1ccc(CNC(=O)N2CCOCC2)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x1249,x1249,x1249,XChem Screen - active site,5RFE,,TRUE,TRUE,1.912821343,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-24,AAR-POS-d2a4d1df,Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1,Cc1cccc(CN2CCN(CC2)C(=O)C)c1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0692,x0692,,Chloroacetamide,5REL,piperazine-chloroacetamide,TRUE,TRUE,1.821714069,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-25,AAR-POS-d2a4d1df,Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1,CC(=O)N1CCN(CC1)C(=O)c1ccc(C)cc1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,"First batch of fragments so we have a Moonshot CID for them. by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,x0705,x0705,,Chloroacetamide,5RGL,piperazine-chloroacetamide,TRUE,TRUE,1.762457942,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,387,153,153,MANUAL_POSSIBLY,52.7666443,25.43924899,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-26,AAR-POS-d2a4d1df,O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2,CC(=O)NNC(=O)c1cc2CCCCc2s1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0708,x0708,,Chloroacetamide,5RGM,,TRUE,TRUE,2.365087736,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-27,AAR-POS-d2a4d1df,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1,CC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1,Aaron Morris,TRUE,TRUE,TRUE,TRUE,TRUE,"First batch of fragments so we have a Moonshot CID for them. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available. These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules",,,,x0731,x0731,,Chloroacetamide,5RGN,piperazine-chloroacetamide,TRUE,TRUE,1.887970621,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,1681,684,,MANUAL_POSSIBLY,253.8360767,51.93742389,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-28,AAR-POS-d2a4d1df,O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1,[O-][N+](=O)c1ccccc1N2CCN(CC2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0734,x0734,,Chloroacetamide,5REM,piperazine-chloroacetamide,TRUE,TRUE,2.000183341,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-29,AAR-POS-d2a4d1df,O=C(CCl)N1CCN(C(=O)c2ccco2)CC1,CC(=O)N1CCN(CC1)C(=O)c1ccco1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,,x0736,x0736,,Chloroacetamide,5RGO,piperazine-chloroacetamide,TRUE,TRUE,2.055955043,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,1057,428,428,MANUAL_POSSIBLY,157.634,39.38146701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-30,AAR-POS-d2a4d1df,O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1,CC(=O)N1CCCC(C1)c2nc3ccccc3s2,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them. 50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,x0749,x0749,,Chloroacetamide,5REN,,TRUE,TRUE,2.630041525,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,635,249,249,MANUAL_POSSIBLY,90.03178138,30.46308462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-31,AAR-POS-d2a4d1df,O=C(CCl)NCc1ccc2c(c1)OCO2,CC(=O)NCc1ccc2OCOc2c1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0752,x0752,,Chloroacetamide,5REO,,TRUE,TRUE,1.964040453,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-33,AAR-POS-d2a4d1df,O=C(CCl)N1CCOC(c2ccc(F)cc2)C1,Fc1ccc(cc1)C2CN(CCO2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0759,x0759,,Chloroacetamide,5RER,,TRUE,TRUE,2.595863884,0.06931472,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-34,AAR-POS-d2a4d1df,O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1,Fc1ccccc1S(=O)(=O)N2CCN(CC2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,,x0769,x0769,,Chloroacetamide,5RES,piperazine-chloroacetamide,TRUE,TRUE,2.005678033,1,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,1057,428,428,MANUAL_POSSIBLY,157.634,39.38146701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-36,AAR-POS-d2a4d1df,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1,CC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0771,x0771,,Chloroacetamide,5RGP,piperazine-chloroacetamide,TRUE,TRUE,2.059435523,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-37,AAR-POS-d2a4d1df,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1,CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,,x0774,x0774,,Chloroacetamide,5REU,piperazine-chloroacetamide,TRUE,TRUE,2.168676777,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,1057,428,428,MANUAL_POSSIBLY,157.634,39.38146701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-38,AAR-POS-d2a4d1df,O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1,CC(=O)Nc1cccc(c1)C(=O)N1CCSCC1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0786,x0786,,Chloroacetamide,5REV,,TRUE,TRUE,2.082282277,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-39,AAR-POS-d2a4d1df,CC(NC(=O)CCl)c1cccc2ccccc12,CC(NC(=O)C)c1cccc2ccccc12,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0820,x0820,,Chloroacetamide,5REW,,TRUE,TRUE,2.230045614,0.06931472,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-41,AAR-POS-d2a4d1df,Cc1ccccc1CN1CCCN(C(=O)CCl)CC1,Cc1ccccc1CN2CCCN(CC2)C(=O)C,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them. 50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,x0831,x0831,,Chloroacetamide,5REY,,TRUE,TRUE,1.886125867,0,0,,07/05/2020,,16/04/2021,6,2,FALSE,139,45,635,249,249,MANUAL_POSSIBLY,90.03178138,30.46308462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-42,AAR-POS-d2a4d1df,CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)O,C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C,DSi-Poised Library,FALSE,FALSE,FALSE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0978,x0978,,XChem Screen - Covalent hits,5RG2,Ugi,FALSE,FALSE,3.551977933,0.22566548,1,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-43,AAR-POS-d2a4d1df,CC(=O)NC(CC(N)=O)C(=O)NCC#CBr,CC(=O)NC(CC(N)=O)C(=O)NCC=C,DSi-Poised Library,FALSE,FALSE,FALSE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x0981,x0981,,XChem Screen - Covalent hits,5RG3,Ugi,FALSE,FALSE,3.214681217,0.16117333,1,,01/02/2020,,01/02/2020,1,1,TRUE,139,45,62,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-d2a4d1df-44,AAR-POS-d2a4d1df,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,First batch of fragments so we have a Moonshot CID for them.,,,x0072,x1308,x1308,,Chloroacetamide,5RFF,piperazine-chloroacetamide,TRUE,TRUE,1.90573146,0,0,,08/05/2020,,16/04/2021,6,2,FALSE,139,45,62,12,12,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-5507155c-1,AAR-POS-5507155c,CS(=O)(=O)c1ccc(N2CCNCC2)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,TRUE,TRUE,Final set of fragments so we can generate moonshot CID. Missing fragalysis structures.,,,,x2193,x2193,x2193,XChem Screen - active site,5RHD,,TRUE,TRUE,1.88904386,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,8,185,72,72,STARTING_LIBRARY,23.82068493,21.74949178,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-5507155c-2,AAR-POS-5507155c,COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1,COC1=CC=C(NC(=O)C2CCN(CC2)C(C)=O)C=N1,Aaron Morris,TRUE,TRUE,TRUE,FALSE,TRUE,Final set of fragments so we can generate moonshot CID. piperidine-amide series made by the London lab. fragment info not specified. piperidine-amide series made by the London lab. fragment info not specified. Missing fragalysis structures.,,,,x2052,x2052,,Chloroacetamide,5RHE,,FALSE,FALSE,2.105777649,0.08466116,1,,08/05/2020,,27/04/2020,2,2,FALSE,139,8,497,200,200,MANUAL_POSSIBLY,71.78256281,28.18604573,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-5507155c-3,AAR-POS-5507155c,N=C(S)c1ncccn1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,Final set of fragments so we can generate moonshot CID.,,,x0072,,,,,,,TRUE,TRUE,3.212829238,0,0,,08/05/2020,,,-1,2,FALSE,139,8,57,10,10,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-5507155c-4,AAR-POS-5507155c,N=C(S)c1ncc[nH]1,,Aaron Morris,TRUE,FALSE,FALSE,FALSE,FALSE,Final set of fragments so we can generate moonshot CID.,,,x0072,,,,,,,TRUE,TRUE,3.78754819,0,0,,08/05/2020,,,-1,2,FALSE,139,8,57,10,10,INITIAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4e253971-1,MAT-POS-4e253971,N#CCN1CCN(Cc2cc(Cl)cc3ccccc23)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,3 compounds from Enamine which were never submitted. no fragments used (that I know of),,,x0072,,,,,,,TRUE,TRUE,2.096756105,0,0,,08/05/2020,,07/05/2020,2,2,FALSE,862,3,88,15,15,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4e253971-2,MAT-POS-4e253971,C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,3 compounds from Enamine which were never submitted. no fragments used (that I know of),,,x0072,,,,,,,TRUE,TRUE,2.106413467,0,0,,08/05/2020,,07/05/2020,2,2,FALSE,862,3,88,15,15,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4e253971-3,MAT-POS-4e253971,COc1ccc2nc(C)cc(C(=O)NN)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,3 compounds from Enamine which were never submitted. no fragments used (that I know of),,,x0072,,,,,,,TRUE,TRUE,1.9476656,0,0,,08/05/2020,,27/04/2020,2,2,FALSE,862,3,88,15,15,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-2,LON-WEI-120e5cf5,O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.503726449,0.087400906,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-3,LON-WEI-120e5cf5,COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.08041244,0.084787264,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-4,LON-WEI-120e5cf5,O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.232401832,0.09031737,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-5,LON-WEI-120e5cf5,CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1,CN(C(=O)C1CCN(CC1)C(C)=O)C1=CC=CC=C1,Nir London,TRUE,TRUE,TRUE,FALSE,TRUE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,x2754,x2754,,Chloroacetamide,5RHF,,TRUE,TRUE,2.062905356,0.08247643,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-6,LON-WEI-120e5cf5,O=C(Nc1cccc(C2=NN=C3CCCCC32)c1)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,3.197167026,0.3539024,3,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-7,LON-WEI-120e5cf5,Cc1n[nH]c(-c2ccc(C)c(NC(=O)C3CCN(C(=O)CCl)CC3)c2)n1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.548361839,0.08912412,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-8,LON-WEI-120e5cf5,CCCc1n[nH]c(C2CN(C(=O)C3CCN(C(=O)CCl)CC3)CCO2)n1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,3.306571646,0.15985559,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-9,LON-WEI-120e5cf5,O=C(Nc1ccc2c(c1)[nH]c1ccccc12)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.123963643,0.10492192,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-10,LON-WEI-120e5cf5,CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,1.884865854,0.08370793,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-11,LON-WEI-120e5cf5,O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,TRUE,TRUE,2.002751508,0,0,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-12,LON-WEI-120e5cf5,O=C(Nc1ccn(-c2ccccc2)n1)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.168585312,0.085376605,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-13,LON-WEI-120e5cf5,Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,TRUE,TRUE,2.120940521,0.08245996,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-14,LON-WEI-120e5cf5,O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.17435475,0.09059818,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-15,LON-WEI-120e5cf5,O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available,,,,,,,,,,TRUE,TRUE,1.742684841,1,0,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,1085,444,444,MANUAL_POSSIBLY,163.334,40.16349951,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-16,LON-WEI-120e5cf5,O=C(Nc1ccccc1Br)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,TRUE,TRUE,1.952257279,1,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-18,LON-WEI-120e5cf5,O=C(Nc1c[nH]c2ccc(Br)cc12)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,2.329926282,0.090948194,1,,08/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-19,LON-WEI-120e5cf5,CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,1.93238767,0.08464693,1,,09/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-20,LON-WEI-120e5cf5,O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,FALSE,FALSE,1.813370466,0.08491621,1,,09/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-120e5cf5-21,LON-WEI-120e5cf5,Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,piperidine-amide series made by the London lab. fragment info not specified,,,x0072,,,,,,,TRUE,TRUE,2.115357554,0.060337927,0,,09/05/2020,,27/04/2020,2,2,FALSE,491,20,76,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-f650c5f2-2,AAR-POS-f650c5f2,N#Cc1ncc[nH]1,N=CC1=NC=CN1,DSi-Poised Library,FALSE,FALSE,FALSE,FALSE,TRUE,Missing fragalysis structures.,,,x0072,x2119,x2119,,XChem Screen - Covalent hits,5RHC,,TRUE,TRUE,3.493008971,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,2,32,3,3,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-f650c5f2-3,AAR-POS-f650c5f2,N#Cc1ncccn1,N=CC1=NC=CC=N1,DSi-Poised Library,FALSE,FALSE,FALSE,FALSE,TRUE,Missing fragalysis structures.,,,x0072,x2097,x2097,,XChem Screen - Covalent hits,5RHB,,TRUE,TRUE,2.507062176,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,139,2,32,3,3,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-1,JAN-GHE-d851b096,C=CC(=O)NN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.725388811,0.16182503,2,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-2,JAN-GHE-d851b096,O=C(Nc1cccc(Cl)c1)C(c1cccnc1)N1C(=O)C=CC1=O,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,Ugi,FALSE,FALSE,2.905151486,0.23886065,2,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-3,JAN-GHE-d851b096,C=CC(=O)N(c1ccc(NC(C)=O)cc1)N(C(=O)Nc1cccc(Cl)c1)c1cccnc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.722720204,0.24364607,3,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-4,JAN-GHE-d851b096,C=CC(=O)N(c1ccc(NC(C)=O)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)c1cccnc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,Ugi,FALSE,FALSE,2.823858659,0.1672011,1,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-5,JAN-GHE-d851b096,C=CC(=O)N1CC[C@@H](C2CCCCC2)C(=O)N1c1cccnc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,3.415041445,0.31103617,3,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-6,JAN-GHE-d851b096,Cc1ccncc1Cn1ccccc1=O,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,,TRUE,TRUE,2.111782135,1,0,,09/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-7,JAN-GHE-d851b096,C=CC(=O)N(c1cc(C(F)(F)F)on1)C(C(=O)NC1CCCCC1)c1cccnc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,Ugi,FALSE,FALSE,3.417222708,0.28289416,2,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-8,JAN-GHE-d851b096,C=CC(=O)N(c1cccc(Cl)c1)C(C(=O)NC(C)(C)C)c1cccnc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,Ugi,FALSE,FALSE,2.916331477,0.16806978,1,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-d851b096-9,JAN-GHE-d851b096,C=CC(=O)N(c1cccc(Cl)c1)C(C(=O)Nc1cccc(Cl)c1)c1cccnc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Based on the first assay results from submissions LON-WEI-b8d98729 and TRY-UNI-714a760b.,,,"x0107,x0678",,,,,,Ugi,FALSE,FALSE,2.799859362,0.1687414,1,,09/05/2020,,,-1,2,FALSE,140,9,90,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-76def03c-1,JAN-GHE-76def03c,COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1Cl,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds available from molport similar to the London Lab hits,,,x0072,,,,,,Ugi,TRUE,TRUE,2.847287692,0,0,,09/05/2020,,,-1,2,FALSE,140,3,65,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-76def03c-2,JAN-GHE-76def03c,O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds available from molport similar to the London Lab hits,,,x0072,,,,,,Ugi,TRUE,TRUE,2.677136853,0,0,,09/05/2020,,,-1,2,FALSE,140,3,65,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-76def03c-3,JAN-GHE-76def03c,COc1cccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds available from molport similar to the London Lab hits,,,x0072,,,,,,Ugi,TRUE,TRUE,2.778276797,0,0,,09/05/2020,,,-1,2,FALSE,140,3,65,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-1,JAN-GHE-83b26c96,CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10329,x10329,x10329,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.799564745,0,0,,09/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-2,JAN-GHE-83b26c96,CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x11372,x11372,x11372,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.551102595,0,0,,09/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-3,JAN-GHE-83b26c96,CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10377,x10377,x10377,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.715577809,0,0,,09/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-4,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,FALSE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR. The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,.",,,"x0104,x1382,x0195,x0161,x0305,x0678,x0387",,,,,,3-aminopyridine-like,FALSE,FALSE,2.408746499,0,0,,09/05/2020,17/05/2020,,-1,2,FALSE,140,31,989,398,398,MANUAL_POSSIBLY,140.2050923,36.93336966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-5,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,FALSE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR. The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,.",,,"x0104,x1382,x0195,x0161,x0305,x0678,x0387",,,,,,3-aminopyridine-like,FALSE,FALSE,2.408746499,0,0,,09/05/2020,17/05/2020,,-1,2,FALSE,140,31,989,398,398,MANUAL_POSSIBLY,140.2050923,36.93336966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-6,JAN-GHE-83b26c96,CC(C)c1ncncc1NC(=O)C(C)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.836933694,0,0,,09/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-7,JAN-GHE-83b26c96,Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.819127063,0.12315537,0,,09/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-8,JAN-GHE-83b26c96,CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",17.3,4.761953897,x0678,x10423,x10423,x10423,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.527856991,0,0,10/05/2020,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-9,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10327,x10327,x10327,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.568442447,0,0,,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-10,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10395,x10395,x10395,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.545610617,0.123674564,0,,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-11,JAN-GHE-83b26c96,Cc1ccc(CC(=O)Nc2cnccc2C)cc1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10248,x10248,x10248,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.704553888,0.028324107,0,,10/05/2020,17/05/2020,26/05/2020,2,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-12,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)Cc1cccc(Br)c1,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",20.6,4.68613278,x0678,x11368,x11368,x11368,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.861919498,0,0,10/05/2020,10/05/2020,17/05/2020,01/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-13,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)Cc1cccc(I)c1,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10565,x10565,x10565,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.009932168,0,0,,10/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-14,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR. Exploration around hit scaffold. Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434,x0678",x10247,x10247,x10247,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.952187387,0.052944846,0,,10/05/2020,17/05/2020,26/05/2020,2,2,FALSE,140,31,859,364,364,MANUAL_POSSIBLY,115.8800317,33.29605556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-15,JAN-GHE-83b26c96,Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR. Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,"x0434,x0678",x11041,x11041,x11041,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.156984502,0,0,,10/05/2020,17/05/2020,01/06/2020,3,2,FALSE,140,31,909,377,377,MANUAL_POSSIBLY,134.1239945,36.12634132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-16,JAN-GHE-83b26c96,CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.050280978,0.05351048,0,,10/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-17,JAN-GHE-83b26c96,Cc1ccncc1NS(=O)(=O)Cc1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,,,,,,,TRUE,TRUE,2.077468392,0.053556554,0,,10/05/2020,17/05/2020,01/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-18,JAN-GHE-83b26c96,O=C1NC(c2cccnc2)C(=O)N1c1cccc(Cl)c1,ClC=1C=CC=C(C1)N2C(=O)NC(C2=O)C=3C=CC=NC3,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10535,x10535,,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.657371903,0,0,,10/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-20,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR. Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",99.5,4.002176919,"x0434,x0678",x10392,x10392,x10392,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.173820466,0.05324411,0,10/05/2020,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,909,377,377,MANUAL_POSSIBLY,134.1239945,36.12634132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-21,JAN-GHE-83b26c96,Cc1ccncc1NS(=O)(=O)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10606,x10606,x10606,Aminopyridine-like,,,TRUE,TRUE,1.911487426,0,0,,10/05/2020,17/05/2020,24/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-22,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR. Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",96.9,4.013676223,"x0434,x0678",x10422,x10422,x10422,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.175998313,0.053869903,0,10/05/2020,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,909,377,377,MANUAL_POSSIBLY,134.1239945,36.12634132,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-23,JAN-GHE-83b26c96,Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,x10396,x10396,x10396,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.35604111,0.053851802,0,,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-24,JAN-GHE-83b26c96,Cc1ccncc1-c1nnc(-c2cccc(Cl)c2)o1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,,,,,,,FALSE,FALSE,2.144579013,0,0,,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-83b26c96-25,JAN-GHE-83b26c96,Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"Library of Enamine REAL analogues of HIT compound TRY-UNI-714a760b-6 for SAR analysis https://drug-hunter. com/2020/02/01/topliss/ useful charts for SAR",,,x0678,,,,,,,TRUE,TRUE,2.12306209,0,0,,10/05/2020,17/05/2020,01/06/2020,3,2,FALSE,140,31,153,23,23,DOCKING,46.01,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-1,ALP-POS-95b75b4d,Cc1ccncc1NC(=O)Cc1cccc(F)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Exploration around hit scaffold,95.8,4.018634491,x0072,x10417,x10417,x10417,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.798042575,0,0,10/05/2020,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-2,ALP-POS-95b75b4d,Cc1ccncc1NC(=O)Cc1cccc(O)c1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,TRUE,Exploration around hit scaffold,,,x0072,x10359,x10359,x10359,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.891561127,0.052893206,0,,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-4,ALP-POS-95b75b4d,Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,TRUE,Exploration around hit scaffold,,,x0072,x10566,x10566,x10566,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.961172476,0,0,,10/05/2020,17/05/2020,16/06/2020,3,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-5,ALP-POS-95b75b4d,O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Exploration around hit scaffold. One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",7.17,5.144480844,,x11543,x11543,x11543,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,1.990089075,0,0,10/05/2020,10/05/2020,16/08/2020,01/09/2020,4,2,FALSE,893,16,435,182,182,MANUAL_POSSIBLY,48.20109489,25.7606781,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-6,ALP-POS-95b75b4d,O=C(Cc1cccc(Cl)c1)Nc1cnccc1O,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.016097779,0,0,,10/05/2020,17/05/2020,24/06/2020,3,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-7,ALP-POS-95b75b4d,NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.13699057,0.083409905,1,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-8,ALP-POS-95b75b4d,O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Exploration around hit scaffold. Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0395,x0387,x0434",,,,,,3-aminopyridine-like,TRUE,TRUE,1.875901399,0.08131175,0,,10/05/2020,,,-1,2,FALSE,893,16,309,125,125,MANUAL_POSSIBLY,39.82791304,23.62015217,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-9,ALP-POS-95b75b4d,Cc1cccc(CC(=O)Nc2cnccc2C#N)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.059543815,0.053742986,0,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-10,ALP-POS-95b75b4d,CNc1cccc(CC(=O)Nc2cnccc2C2CC2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.133297467,0.0864837,1,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-11,ALP-POS-95b75b4d,Cc1ccncc1-n1cc(Cc2cccc(Cl)c2)nn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,,FALSE,FALSE,2.373133037,0.055313427,0,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-12,ALP-POS-95b75b4d,Cc1ccncc1-n1cc(Cc2cccc(C#N)c2)nn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,,FALSE,FALSE,2.51247439,0.11655226,1,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-13,ALP-POS-95b75b4d,Cc1ccncc1-c1nnc(Cc2cccc(C#N)c2)o1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,,FALSE,FALSE,2.367775272,0.16760603,1,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-14,ALP-POS-95b75b4d,Cc1ccncc1-c1nnc(Cc2cccc(F)c2)o1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,,FALSE,FALSE,2.227712612,0.13840877,1,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95b75b4d-15,ALP-POS-95b75b4d,COc1cccc(CC(Nc2cnccc2C)C(F)(F)F)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around hit scaffold,,,x0072,,,,,,,FALSE,FALSE,2.812472582,0.15447119,1,,10/05/2020,,,-1,2,FALSE,893,16,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7dfc56d9-1,MAT-POS-7dfc56d9,COC(=O)c1ccc(S(N)(=O)=O)cc1,,DSi-Poised Library,FALSE,TRUE,TRUE,FALSE,TRUE,fragment that was missing an ID. not a design but a frament,,,x0161,x0161,x0161,x0161,XChem Screen - active site,5R80,,TRUE,TRUE,1.535957509,0,0,,01/02/2020,,01/02/2020,1,1,TRUE,862,1,60,12,12,STARTING_LIBRARY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-1,BAR-COM-ebf5acce,Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.613423186,0.13192536,1,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-2,BAR-COM-ebf5acce,Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.057385066,0.56465644,,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-3,BAR-COM-ebf5acce,CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.876422652,0.17307845,1,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-4,BAR-COM-ebf5acce,Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1cccc(N)n1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.567014616,0.087555796,1,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-5,BAR-COM-ebf5acce,COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.888009416,0.09319305,1,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-6,BAR-COM-ebf5acce,Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.179630099,0.25445068,2,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-7,BAR-COM-ebf5acce,Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.939762775,0.24054503,3,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-8,BAR-COM-ebf5acce,Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.951713425,0.18450163,2,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-9,BAR-COM-ebf5acce,Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.53886053,0.7272578,,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-10,BAR-COM-ebf5acce,Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.972970318,0.24439543,2,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-11,BAR-COM-ebf5acce,Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.244384643,0.1597063,1,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-12,BAR-COM-ebf5acce,Cc1ccncc1N(CNc1ccon1)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.846395467,0.24041519,3,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-13,BAR-COM-ebf5acce,Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.903563104,0.20819312,2,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-14,BAR-COM-ebf5acce,Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.463293544,0.13127753,1,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ebf5acce-15,BAR-COM-ebf5acce,Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some ideas to follow up ""3"": https://discuss. postera. ai/t/watermap-of-try-uni-714-6/1320 Poses can be found here: https://drive. google. com/drive/folders/1Oou5aE2noqaRGzDEfzWg5SA01CgJ1ZI- ""Follow_up_3_poses. sdf. gz"" Further computational follow up depending on ease of synthesis",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.955060152,0.20535718,1,,10/05/2020,,,-1,2,FALSE,169,15,285,37,37,MANUAL_POSSIBLY,23.73666667,13.0195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-1,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides. Ugi hit expansion. no fragments used",,,x0434,,,,,,Ugi,FALSE,FALSE,3.36684084,0.17654976,1,,10/05/2020,,,-1,2,FALSE,198,29,487,199,199,MANUAL_POSSIBLY,72.1628,28.16225,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-2,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCCC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.368073453,0.17365485,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-3,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CC1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.399251486,0.18134111,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-4,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCC(C)C)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.426619794,0.1792125,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-5,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OC(C)(C)C)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.487574295,0.17094052,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-6,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.344086317,0.17307054,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-7,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1Cl)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.377315513,0.16620216,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-8,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.395885403,0.16743544,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-9,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.262347144,0.16999343,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-10,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.218252398,0.16792129,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-11,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.42988328,0.20907667,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-12,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCC(=O)OCC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.413768848,0.18731423,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-13,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.271152108,0.16538271,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-14,NIM-NMI-8bb27a2b,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.307343465,0.16568318,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-15,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.968408897,0.2826576,2,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-16,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCCC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.929257031,0.30990338,3,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-17,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CC1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.939509816,0.28540498,2,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-18,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OCC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.003578539,0.28673384,2,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-19,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.001607685,0.3108905,3,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-20,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1ccccc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.840343275,0.285027,2,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-21,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1Cl)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.999905232,0.1784254,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-22,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.967771504,0.30999607,3,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-23,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OC(C)(C)C)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.097261662,0.2881195,2,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-24,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCC(C)C)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.998463595,0.30989552,3,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-25,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,3.054439201,0.3101809,3,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-26,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.923782169,0.31027675,3,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-27,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.936657996,0.17280844,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-NMI-8bb27a2b-28,NIM-NMI-8bb27a2b,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Looked at the two most active inhibitors from the wave 1 round of submissions and saw how they could be synthesised from the Ugi reaction, so designed analogues using commercially available isocyanides",,,x0434,,,,,,Ugi,FALSE,FALSE,2.901646792,0.17154083,1,,10/05/2020,,,-1,2,FALSE,198,29,203,32,32,MANUAL_POSSIBLY,18.0469697,11.49360303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-2eddb1ff-1,TRY-UNI-2eddb1ff,Cc1ccncc1NC(=O)Cc1cncc(C#N)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",x10314,x10314,x10314,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.26561561,0,0,,10/05/2020,17/05/2020,10/06/2020,3,2,FALSE,68,9,338,51,51,MANUAL,7.957692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-2eddb1ff-2,TRY-UNI-2eddb1ff,Cc1ccncc1NC(=O)Cc1cncc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,. Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",46.4,4.333482019,"x0104,x1382,x0434,x0195,x0161,x0305,x0678,x0387",x10723,x10723,x10723,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.122433526,0.086553566,1,11/05/2020,11/05/2020,17/05/2020,24/06/2020,3,2,FALSE,68,9,1279,523,,MANUAL_POSSIBLY,189.6114538,43.46305717,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-2eddb1ff-3,TRY-UNI-2eddb1ff,Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,FALSE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",x10900,x10900,x10900,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.734896572,0.23888923,1,,11/05/2020,17/05/2020,30/06/2020,3,2,FALSE,68,9,338,51,51,MANUAL,7.957692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-2eddb1ff-6,TRY-UNI-2eddb1ff,Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,. Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",11.6,4.935542011,",x0104,x1382,x0195,x0161,x0305,x0678,x0387",,,,,,3-aminopyridine-like,FALSE,FALSE,3.104360021,0,0,11/05/2020,11/05/2020,17/05/2020,01/09/2020,4,2,FALSE,68,9,1123,452,452,MANUAL_POSSIBLY,162.2483982,40.01771831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-2eddb1ff-7,TRY-UNI-2eddb1ff,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,. New compounds were generated based on TRY-UNI-714a760b-6, by using Schrodinger's R groups, focussed on water replacement. 50 structures were generated, all of which were subsequently used in FEP simulations using QligFEP (Jespers et al. J Cheminform (2019) 11:26). The 6 most promising compounds (predicted increase in affinity > 2 kcal/mol) were selected. Compound 1 was previously identified (TRY-UNI-2eddb1ff-7)",3.63,5.440093375,",x0104,x1382,x0195,x0161,x0305,x0678,x0387",P0045,P0045,x10789,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.982505565,0,0,11/05/2020,11/05/2020,17/05/2020,10/06/2020,3,2,FALSE,68,9,1515,610,,MANUAL_POSSIBLY,220.0139728,47.75623107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-2eddb1ff-8,TRY-UNI-2eddb1ff,Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Tryfon Zarganis,FALSE,TRUE,TRUE,TRUE,TRUE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x2569, x2562,.",77.1,4.112945622,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",x11641,x11641,x11641,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.380409094,0,0,11/05/2020,11/05/2020,17/05/2020,15/09/2020,4,2,FALSE,68,9,338,51,51,MANUAL,7.957692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-1,JAN-GHE-5a013bed,Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,14.2,4.847711656,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.527303426,0,0,11/05/2020,11/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-2,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,TRUE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,8.3,5.080921908,x0678,P2001,P2001,x10466,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.068090331,0,0,11/05/2020,11/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-3,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,8.65,5.062983893,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.065393687,0,0,11/05/2020,11/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-4,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,TRUE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,,,x0678,x10604,x10604,x10604,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.517355043,0,0,,11/05/2020,17/05/2020,24/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-5,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nn1cnnc1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.400920716,0,0,,11/05/2020,17/05/2020,24/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-6,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nc1cnns1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.475723057,0,0,,11/05/2020,17/05/2020,01/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-7,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nc1nncs1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT. JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.040580582,0,0,,11/05/2020,17/05/2020,24/06/2020,3,2,FALSE,140,12,967,397,397,MANUAL_POSSIBLY,143.574,37.27700661,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-8,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nc1cnccn1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,1.897496409,0,0,,11/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-9,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nc1cncnc1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,1.933301433,0.053160027,0,,11/05/2020,,,-1,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-10,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nc1cncc(Cl)c1Cl,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.030657942,0.05344192,0,,11/05/2020,,,-1,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-5a013bed-11,JAN-GHE-5a013bed,O=C(Cc1cccc(Cl)c1)Nc1nnn[nH]1,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,FALSE,Library of Enamine REAL compounds for SAR focused on basic 3-aminopyridine analogues of non-covalent HIT,45.3,4.343901798,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.391565532,0.053636488,0,11/05/2020,11/05/2020,17/05/2020,16/06/2020,3,2,FALSE,140,12,106,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-69298daf-1,TRY-UNI-69298daf,C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2572.",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.419053033,0.21865271,1,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-69298daf-2,TRY-UNI-69298daf,C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cnccc1C,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2572.",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.645726262,0.16272485,1,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-69298daf-3,TRY-UNI-69298daf,C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cncnc1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2572.",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.518853741,0.3184174,3,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-69298daf-4,TRY-UNI-69298daf,C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cncnc1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2572.",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.740955586,0.34649876,4,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-69298daf-5,TRY-UNI-69298daf,C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cccnc1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2572.",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.349223182,0.2630524,3,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-69298daf-6,TRY-UNI-69298daf,C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cccnc1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2572.",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.582198781,0.34375572,4,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-1,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.567015439,0.23037888,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-2,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1ccc(C(F)(F)F)cc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.779444099,0.23046707,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-3,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1ccc(Br)cc1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.69447314,0.23035176,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-4,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.834500258,0.2383694,1,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-5,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NC(C)C)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.843455703,0.23845482,1,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-6,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCCC)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.78347942,0.22998549,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-7,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1cc2ccccc2[nH]1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.940971615,0.23030524,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-8,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1ccc2ccccc2c1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.677066714,0.23120603,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-9,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1cc2ccccc2o1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.890040846,0.23073825,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-10,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCC1CCCCC1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.831725329,0.22979906,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-11,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCC1CCCC1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,2.840099768,0.23018117,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-12,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCC1CCCC1=O)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,3.392536161,0.27708375,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-13,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1ccc[nH]1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,3.122032845,0.23186275,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-14,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1cncs1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,3.154077461,0.23034766,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-15,NIM-UNI-bb9030bf,C=CC(=O)NC(C(=O)NCc1cnco1)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,Ugi,FALSE,FALSE,3.173665153,0.23033018,2,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-bb9030bf-16,NIM-UNI-bb9030bf,C=CC(=O)NC(C(N)=O)c1cccnc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Creating a common pharmacophore from most active inhibitors from wave 1 which is an Enamine REAL compound. Analogues created by alkylating the pharmacophore,,,x0434,,,,,,,FALSE,FALSE,2.862538254,0.18049435,1,,11/05/2020,,,-1,2,FALSE,198,16,158,23,23,MANUAL_POSSIBLY,11.58666667,12.78461667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-1,BEN-DND-61647d40,N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.24851676,0.08540199,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-2,BEN-DND-61647d40,N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.21023782,0.08237429,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-3,BEN-DND-61647d40,N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.205246395,0.08412932,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-4,BEN-DND-61647d40,N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.285736544,0.0869798,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-5,BEN-DND-61647d40,N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.522776001,0.16880396,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-6,BEN-DND-61647d40,N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.547034896,0.16879956,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-7,BEN-DND-61647d40,N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.476346379,0.09381709,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-8,BEN-DND-61647d40,N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.025784841,0,0,,11/05/2020,17/05/2020,24/06/2020,3,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-9,BEN-DND-61647d40,N#Cc1cncc(NC(=O)[C@@]2(c3cccnc3)CO2)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.295201053,0.24363974,2,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-10,BEN-DND-61647d40,C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.617207918,0.1602865,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-11,BEN-DND-61647d40,O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,1.814025344,0.053678077,0,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-12,BEN-DND-61647d40,O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder. Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders. Breaking down the benzotriazoles to see strength of P1-P2 binding with shorter linker. Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.",99.5,4.002176919,,,,,,,3-aminopyridine-like,TRUE,TRUE,1.773766459,0,0,11/05/2020,11/05/2020,17/05/2020,22/09/2020,4,2,FALSE,270,26,1149,470,470,MANUAL_POSSIBLY,168.709207,40.90150793,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-13,BEN-DND-61647d40,O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks. Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.",87.2,4.059483515,,,,,,,3-aminopyridine-like,TRUE,TRUE,1.768516856,0,0,11/05/2020,11/05/2020,23/03/2021,24/03/2021,6,2,FALSE,270,26,1111,460,460,MANUAL_POSSIBLY,165.6688341,40.23816726,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-14,BEN-DND-61647d40,O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,1.86489439,0,0,,11/05/2020,30/05/2020,24/06/2020,3,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-15,BEN-DND-61647d40,O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.120024453,0.16586298,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-16,BEN-DND-61647d40,O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.145476407,0.16643065,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-17,BEN-DND-61647d40,O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.306809996,0.08605058,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-18,BEN-DND-61647d40,O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,1.817079679,0,0,,11/05/2020,17/05/2020,24/06/2020,3,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-19,BEN-DND-61647d40,O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.867513553,0.23752701,2,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-20,BEN-DND-61647d40,C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.152634431,0.08854972,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-61647d40-21,BEN-DND-61647d40,N#Cc1cncc(NC(=O)Cc2cnccn2)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145. X0072 used as placeholder",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.370623118,0.08535575,1,,11/05/2020,,,-1,2,FALSE,270,26,305,49,49,MANUAL,20.08407407,12.59387037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-1,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.317996281,0.08255999,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-2,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.159466062,0.08383367,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-3,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.275276071,0.08611416,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-4,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc4cc[nH]c4c3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.538746142,0.087426834,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-5,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc[nH]3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.624834448,0.10423214,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-6,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.35538303,0.08603384,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-7,NIM-UNI-05f93fcc,Cc1cc(C)cc(-c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)s2)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.371142951,0.087701544,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-8,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc4ncoc4c3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.667349938,0.08714276,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-9,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ncco3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.678595868,0.08631384,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-10,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.368994158,0.08887811,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-11,NIM-UNI-05f93fcc,Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)s2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.209752115,0.08595823,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-12,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccc4ncoc34)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.757646641,0.090236224,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-13,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3nccs3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.579821666,0.086387634,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-14,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccc(O)cc3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.29420772,0.08834029,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-15,NIM-UNI-05f93fcc,COc1ccc(-c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)s2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.207093978,0.086087175,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-16,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccc4cc[nH]c34)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.617600887,0.088458076,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-05f93fcc-17,NIM-UNI-05f93fcc,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3c[nH]cn3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,Enumerating active inhibitors from wave 1. Should be able to synthesise them in 1 step using a Pd catalysed cross-coupling between bromothiophene which is Enamine REAL and various (hetero)aromatics,,,x0769,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.843282021,0.114463516,1,,11/05/2020,,,-1,2,FALSE,198,17,199,30,30,MANUAL,17.44602151,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-1,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.290049546,0.09232509,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-2,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(C3=CCOCC3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.742478732,0.16440286,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-3,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(-c3cncnc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.45619932,0.16173358,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-4,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(-c3cn[nH]c3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.561593737,0.16370736,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-5,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(Nc3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.416411366,0.16069286,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-6,NIM-UNI-310206f0,CN(C)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.380352932,0.12819204,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-7,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.360445021,0.08973943,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-8,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(NCC3CC3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.377612369,0.09555948,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-9,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(OCC3CCOCC3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.500152566,0.13838369,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-10,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(Nc3cccc4[nH]ccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.486898699,0.17188479,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-11,NIM-UNI-310206f0,COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.662991455,0.2103109,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-12,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)C(F)(F)F)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.060801,0.24299407,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-13,NIM-UNI-310206f0,CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.005929948,0.2409712,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-14,NIM-UNI-310206f0,COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.036373151,0.17731823,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-15,NIM-UNI-310206f0,Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)nc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.846830212,0.24086961,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-16,NIM-UNI-310206f0,Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,3.025036512,0.2415436,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-17,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.831096023,0.21838069,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-18,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.871660358,0.21434952,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-19,NIM-UNI-310206f0,Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.236321011,0.24986206,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-20,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.948266711,0.21381098,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-21,NIM-UNI-310206f0,N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.884553037,0.21956918,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-22,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.860766184,0.21804906,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-23,NIM-UNI-310206f0,CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.873874403,0.20546786,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-24,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.827356021,0.17525953,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-25,NIM-UNI-310206f0,CC(C)S(=O)(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.838787998,0.1673873,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-26,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)S(=O)(=O)C(F)(F)F)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.916076917,0.24231,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-27,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)S(=O)(=O)c3cccnc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.741098475,0.16653918,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-28,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)c3cccnc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.944956092,0.20523158,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-29,NIM-UNI-310206f0,CC(C)C(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.721382039,0.16703343,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-30,NIM-UNI-310206f0,N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.948773734,0.20655802,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-31,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Cc3c[nH]c4ccccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.750676301,0.16435024,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-32,NIM-UNI-310206f0,COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.859052604,0.17531645,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-33,NIM-UNI-310206f0,COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.703808342,0.2439124,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-34,NIM-UNI-310206f0,Cc1cc(S(=O)(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)no1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.060750903,0.17449182,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-35,NIM-UNI-310206f0,N#Cc1cccc(NC(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.740163764,0.17029202,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-36,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)c3cncnc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.89207374,0.16663384,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-37,NIM-UNI-310206f0,COCC(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.677855097,0.17633791,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-38,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Cc3ccccc3F)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.6604173,0.1669399,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-39,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3cccc4[nH]ccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.953095064,0.24294855,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-40,NIM-UNI-310206f0,Cc1noc(C)c1NC(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.890780352,0.16981316,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-41,NIM-UNI-310206f0,Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.967382485,0.1879339,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-42,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Nc3ccncc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.715840204,0.16808169,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-43,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.828538427,0.19157809,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-44,NIM-UNI-310206f0,Cc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)nc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.783345461,0.16899885,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-45,NIM-UNI-310206f0,COCCS(=O)(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.858022063,0.17293829,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-46,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)c3cccnc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.6593419,0.16401747,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-47,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)C(F)(F)F)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.097769351,0.24230027,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-48,NIM-UNI-310206f0,COc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.594685136,0.1630858,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-49,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3c[nH]c4ccccc34)c3ncccn3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.909807104,0.2053687,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-50,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3cccc4[nH]ccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.918876335,0.20848723,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-51,NIM-UNI-310206f0,Cc1cc(C(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)no1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.812372934,0.16399895,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-52,NIM-UNI-310206f0,Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.257590436,0.25409853,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-53,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3cccc4[nH]ccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.88221289,0.19299929,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-54,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NCc3cccc(F)c3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.685669675,0.16777438,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-55,NIM-UNI-310206f0,CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.043298277,0.24173541,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-56,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3cccc4[nH]ccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.924350687,0.20558015,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-57,NIM-UNI-310206f0,CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.920675326,0.20410226,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-58,NIM-UNI-310206f0,COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.064421755,0.20988527,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-59,NIM-UNI-310206f0,Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,3.07294675,0.20622905,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-60,NIM-UNI-310206f0,COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.885819705,0.17822766,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-61,NIM-UNI-310206f0,Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)nc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.877919601,0.24224307,3,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-62,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)c3cccnc3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.991910791,0.20561033,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-63,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NC3CCCC3)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,3-aminopyridine-like,FALSE,FALSE,2.721344022,0.16538881,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-64,NIM-UNI-310206f0,Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.995863897,0.18929759,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-65,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.869800873,0.18879558,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-66,NIM-UNI-310206f0,O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3cccc4[nH]ccc34)cc2F)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,,FALSE,FALSE,2.899651073,0.20569663,2,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-67,NIM-UNI-310206f0,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cncnc3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.535515383,0.0865056,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-68,NIM-UNI-310206f0,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3=CCOCC3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.82980113,0.10361158,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-69,NIM-UNI-310206f0,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.355924659,0.086275525,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-70,NIM-UNI-310206f0,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(OCC3CCOCC3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.757668575,0.09816648,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-310206f0-71,NIM-UNI-310206f0,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cn[nH]c3)s2)CC1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Added bromines as handles to two of the most active inhibitors from wave 1, then enumerated the inhibitors in LLAMA to with common reagents and reactions",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.636495039,0.09144027,1,,11/05/2020,,,-1,2,FALSE,198,71,155,26,26,MANUAL_POSSIBLY,55.37666667,17.35027778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-f500b4ba-1,JAR-IMP-f500b4ba,CCC1N=C[C@@H](NC(=O)NC(C)C)C2=NN3C=C(Cl)[C@@H](n4ccc(C(C)=O)n4)C3=NN21,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These were generated by a GB-GA in a similar fashion to https://discuss. postera. ai/t/submission-jar-imp-b007c7c2/1298. The reference molecule was Boceprevir. This the result from an overnight run of 40'000 streams of the GA each running 25 generations with a population of 100. The GAs start with a set of all the Diamond fragments, and a thousand molecules from ZINC. In two tweaks the code, this run initialised on the fly from the elite (top scoring) of previous GA runs (effectively chaining together otherwise parallel runs), and a tweak was made to the tournament scoring to increase diversity. (Overall, 100 million molecules were generated and scored. ) These submitted molecules were hand-picked from the top few hundred scoring molecules overall, as they had these unusual fused macrocycles which the scoring algorithm believes is similar to the middle of Boceprevir, and then with alternatives for the peptide like sidechains. Most high scoring molecules were oligomers of heterocycles. Each molecule was slightly cleaned by hand (generally heteroatom -> Carbon, or halogen -> hydrogen), to remove reactive groups. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: 10. 14469/hpc/2232",,,x0072,,,,,,,FALSE,FALSE,5.195139184,1,,,11/05/2020,,,-1,2,FALSE,50,3,1289,202,202,DOCKING,12.92942857,9.845139592,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-f500b4ba-2,JAR-IMP-f500b4ba,CCNC(=O)N[C@@H]1C(C)=CN2N=C3[C@H](c4nnc(=O)[nH]n4)NC=C(C)N3N=C12,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These were generated by a GB-GA in a similar fashion to https://discuss. postera. ai/t/submission-jar-imp-b007c7c2/1298. The reference molecule was Boceprevir. This the result from an overnight run of 40'000 streams of the GA each running 25 generations with a population of 100. The GAs start with a set of all the Diamond fragments, and a thousand molecules from ZINC. In two tweaks the code, this run initialised on the fly from the elite (top scoring) of previous GA runs (effectively chaining together otherwise parallel runs), and a tweak was made to the tournament scoring to increase diversity. (Overall, 100 million molecules were generated and scored. ) These submitted molecules were hand-picked from the top few hundred scoring molecules overall, as they had these unusual fused macrocycles which the scoring algorithm believes is similar to the middle of Boceprevir, and then with alternatives for the peptide like sidechains. Most high scoring molecules were oligomers of heterocycles. Each molecule was slightly cleaned by hand (generally heteroatom -> Carbon, or halogen -> hydrogen), to remove reactive groups. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: 10. 14469/hpc/2232",,,x0072,,,,,,,FALSE,FALSE,5.070154793,1,,,11/05/2020,,,-1,2,FALSE,50,3,1289,202,202,DOCKING,12.92942857,9.845139592,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-f500b4ba-3,JAR-IMP-f500b4ba,CC(C)NC(=O)N[C@@H]1N=CCN2N=C3[C@H](NC(C)C(N)=O)N=CCN3N=C12,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These were generated by a GB-GA in a similar fashion to https://discuss. postera. ai/t/submission-jar-imp-b007c7c2/1298. The reference molecule was Boceprevir. This the result from an overnight run of 40'000 streams of the GA each running 25 generations with a population of 100. The GAs start with a set of all the Diamond fragments, and a thousand molecules from ZINC. In two tweaks the code, this run initialised on the fly from the elite (top scoring) of previous GA runs (effectively chaining together otherwise parallel runs), and a tweak was made to the tournament scoring to increase diversity. (Overall, 100 million molecules were generated and scored. ) These submitted molecules were hand-picked from the top few hundred scoring molecules overall, as they had these unusual fused macrocycles which the scoring algorithm believes is similar to the middle of Boceprevir, and then with alternatives for the peptide like sidechains. Most high scoring molecules were oligomers of heterocycles. Each molecule was slightly cleaned by hand (generally heteroatom -> Carbon, or halogen -> hydrogen), to remove reactive groups. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: 10. 14469/hpc/2232",,,x0072,,,,,,,FALSE,FALSE,5.153792411,1,,,11/05/2020,,,-1,2,FALSE,50,3,1289,202,202,DOCKING,12.92942857,9.845139592,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-1,TRY-UNI-9f475305,Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,3-aminopyridine-like,FALSE,FALSE,2.400955332,0.18360813,2,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-2,TRY-UNI-9f475305,Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,,FALSE,FALSE,3.282286614,0.24405794,2,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-3,TRY-UNI-9f475305,Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392. Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0104,x0434,x0161,x0395,x0387",,,,,,3-aminopyridine-like,FALSE,FALSE,2.946089269,0.2393471,2,,11/05/2020,,,-1,2,FALSE,68,12,973,389,389,MANUAL_POSSIBLY,133.3638504,36.10739086,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-4,TRY-UNI-9f475305,Cc1nnc(C(C(=O)Nc2cnccc2C)N2CCC=C(F)C2)s1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,3-aminopyridine-like,FALSE,FALSE,3.585026146,0.256664,2,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-6,TRY-UNI-9f475305,Cc1cc(CN(C(=O)Cc2cccc(C#N)c2)C(=O)NC2CC2)no1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,,FALSE,FALSE,2.700987939,0.14001776,1,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-7,TRY-UNI-9f475305,Cc1cc(CN(C(=O)Cc2cccc(Cl)c2)C(=O)NC2CC2)no1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,,FALSE,FALSE,2.578594457,0.13757676,1,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-8,TRY-UNI-9f475305,Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,,FALSE,FALSE,3.114524876,0.21022463,1,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-9,TRY-UNI-9f475305,C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,3-aminopyridine-like,FALSE,FALSE,3.218460675,0.32317975,3,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-10,TRY-UNI-9f475305,CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,Ugi,FALSE,FALSE,2.390911076,0.15348944,0,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-11,TRY-UNI-9f475305,CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,Ugi,FALSE,FALSE,2.236351738,0.15471874,0,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-9f475305-12,TRY-UNI-9f475305,C=CC(=O)N1Cc2ccccc2C(c2cccc(C#N)c2)C1C(=O)Nc1cnccc1C,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2572, x2646, x2649, x0387, x0395, x0397, x0759, x0967, x1392.",,,"x0104,x0161",,,,,,Ugi,FALSE,FALSE,3.517071307,0.48285615,4,,11/05/2020,,,-1,2,FALSE,68,12,365,55,55,MANUAL,7.008571429,11.94393571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-bbd40bb4-1,TRY-UNI-bbd40bb4,N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2608.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,3.20012954,0.2545038,2,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-bbd40bb4-2,TRY-UNI-bbd40bb4,Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2608.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,3.159754527,0.27479184,3,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-bbd40bb4-3,TRY-UNI-bbd40bb4,O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2608.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,3.21531434,0.29068834,3,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-bbd40bb4-4,TRY-UNI-bbd40bb4,O=C1CC(Oc2ccc(NC(=O)Nc3cccnc3)s2)N1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2608.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,3.296032845,0.25639096,2,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-bbd40bb4-5,TRY-UNI-bbd40bb4,Cc1ccncc1NC(=O)Nc1ccc(COC2CC(=O)N2)s1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2608.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,3.309468169,0.33531165,3,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TRY-UNI-bbd40bb4-6,TRY-UNI-bbd40bb4,Cc1ccncc1NC(=O)Nc1ccc(OC2CC(=O)N2)s1,,Tryfon Zarganis,FALSE,FALSE,FALSE,FALSE,FALSE,"The design of the molecules was done by superimposing the different fragments from the crystal structures (by eye). The reactions should be fairly easy urea formation or amide coupling all from readily available starting materials. Fragments used for the conception of the ideas are the following x2562, x2608.",,,"x0104,x0161,x0195,x0305,x0387,x0678,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,3.38950881,0.26358032,3,,11/05/2020,,,-1,2,FALSE,68,6,316,48,48,MANUAL,8.811938776,10.68899796,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-2,EDG-MED-0da5ad92,O=C(Cc1cccc(Cl)c1)Nc1cccnc1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",53.7,4.270025714,x0434,x10201,x10201,x10201,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.647499863,0.05301689,0,12/05/2020,12/05/2020,17/05/2020,26/05/2020,2,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-3,EDG-MED-0da5ad92,Cc1ccncc1NC(=O)N(C)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",99.5,4.002176919,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.103264038,0,0,12/05/2020,12/05/2020,17/05/2020,29/07/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-5,EDG-MED-0da5ad92,Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",99.5,4.002176919,x0434,x11557,x11557,x11557,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.57814002,0.23239812,1,12/05/2020,12/05/2020,17/05/2020,09/09/2020,4,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-6,EDG-MED-0da5ad92,Cc1ccncc1NC(=N)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,,,,,,,FALSE,FALSE,2.437960222,0.088180915,1,,12/05/2020,17/05/2020,,-1,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-7,EDG-MED-0da5ad92,CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",24.8,4.605548319,x0434,x11562,x11562,x11562,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.011326282,0,0,12/05/2020,12/05/2020,17/05/2020,09/09/2020,4,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-9,EDG-MED-0da5ad92,Cc1ccncc1NC(=O)CC1CCCNC1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.650949559,0,0,,12/05/2020,17/05/2020,16/06/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-12,EDG-MED-0da5ad92,Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,x10976,x10976,x10976,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.844022666,0,0,,12/05/2020,17/05/2020,01/06/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-13,EDG-MED-0da5ad92,Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,1.72424529,0,0,,12/05/2020,17/05/2020,01/06/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-14,EDG-MED-0da5ad92,Cc1ncccc1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,1.792558412,0.05304033,0,,12/05/2020,17/05/2020,26/05/2020,2,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-15,EDG-MED-0da5ad92,Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",99.5,4.002176919,x0434,x11485,x11485,x11485,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.113221761,0,0,12/05/2020,12/05/2020,17/05/2020,26/08/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-16,EDG-MED-0da5ad92,Cc1cnncc1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,x11013,x11013,x11013,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.153731263,0,0,,12/05/2020,17/05/2020,01/06/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-17,EDG-MED-0da5ad92,Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",99.5,4.002176919,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.998101193,0,0,12/05/2020,12/05/2020,17/05/2020,19/08/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-18,EDG-MED-0da5ad92,Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,x10494,x10494,x10494,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.038631237,0,0,,12/05/2020,17/05/2020,16/06/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-19,EDG-MED-0da5ad92,Cc1ccncc1NC(=O)N(c1cccc(Cl)c1)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.234940944,0.08435577,1,,12/05/2020,17/05/2020,,-1,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-20,EDG-MED-0da5ad92,Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",22.9,4.640164518,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.041758928,0,0,12/05/2020,12/05/2020,17/05/2020,19/08/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0da5ad92-21,EDG-MED-0da5ad92,Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Straightforward medicinal chemistry pairs based on compound TRY-UNI-714-6 and it's crystal structure. Selection of approaches: methyl scans, testing H-bond points , additional substituents where there looks to be space, conformational biasing with gem dimethyl and cyclopropyl as opposite biases",,,x0434,x11025,x11025,x11025,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.152125236,0,0,,12/05/2020,17/05/2020,01/06/2020,3,2,FALSE,770,16,298,39,39,MANUAL_POSSIBLY,13.84,12.91825,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-1,NIM-UNI-13494739,COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,2.966906454,0.12668754,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-2,NIM-UNI-13494739,Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1,,Nimesh Mistry,FALSE,TRUE,TRUE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space. Compounds in latest shipment purchased by external third party",,,,,,,,,,TRUE,TRUE,2.765348999,0.06931472,0,,12/05/2020,,26/05/2021,6,2,FALSE,198,15,433,179,179,MANUAL_POSSIBLY,62.65605714,26.39215714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-3,NIM-UNI-13494739,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,2.775767697,0.12592474,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-4,NIM-UNI-13494739,COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space. 50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine",,,,,,,,,,TRUE,TRUE,2.985425922,0,0,,12/05/2020,,,-1,2,FALSE,198,15,809,326,326,MANUAL_POSSIBLY,117.4004075,33.76394702,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-5,NIM-UNI-13494739,O=C(CCl)N1N=C(c2ccco2)CC1c1cccc(Cl)c1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,2.863649768,0,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-6,NIM-UNI-13494739,O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,3.050048238,0.06931472,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-7,NIM-UNI-13494739,COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space. 50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine",,,,,,,,,,TRUE,TRUE,2.615357435,0,0,,12/05/2020,,,-1,2,FALSE,198,15,809,326,326,MANUAL_POSSIBLY,117.4004075,33.76394702,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-8,NIM-UNI-13494739,COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,2.488802984,0,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-9,NIM-UNI-13494739,O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,3.007437329,0.06931472,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-10,NIM-UNI-13494739,O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,3.015807958,0.06931472,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-11,NIM-UNI-13494739,COc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,2.744244011,0,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIM-UNI-13494739-12,NIM-UNI-13494739,O=C(CCl)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1,,Nimesh Mistry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on IC50 value of MAT-POS-916a2c5a-1, I submitted this structure to REAL space navigator and these were the alphachloropyrazines in REAL space",,,x0072,,,,,,,TRUE,TRUE,2.781629768,0.06931472,0,,12/05/2020,,,-1,2,FALSE,198,15,149,22,22,MANUAL_POSSIBLY,51.262,16.1525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-1,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.030091692,0.09874618,0,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-2,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.030091692,0.09874673,0,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-3,ERI-UCB-fbdd3ea1,CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,2.905597093,0.28473505,2,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-6,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCC1)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.374439787,0.17889291,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-7,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCC1)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.394411714,0.17916867,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-8,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCN(C)CC1)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.453409279,0.19182198,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-9,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCN(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.450210836,0.17520717,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-10,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCN1CCN(C)CC1)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.437070036,0.2621853,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-11,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)nn1C)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.421026134,0.18044984,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-12,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)nn1CC)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.448013258,0.17726819,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-13,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)nn1C(C)C)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.490188763,0.1790534,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-14,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)nn1Cc1ccccc1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.320999345,0.24526165,2,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-15,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1ccc(C(F)(F)F)cc1C)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.107806334,0.19816728,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-16,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1ccc(C(F)(F)F)cc1CC)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.187779527,0.21727912,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-17,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1ccc(C(F)(F)F)cc1C(C)C)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.248302641,0.18615502,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-18,ERI-UCB-fbdd3ea1,C=CC(=O)N(C1CCN(C(C)(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.313223614,0.1699368,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-19,ERI-UCB-fbdd3ea1,C=CC(=O)N(C1CN(C(C)(C)C)C1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.378157527,0.17112863,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-20,ERI-UCB-fbdd3ea1,C=CC(=O)N(C1CC2(C1)CN(C(C)(C)C)C2)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,4.072479785,0.4952647,,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-21,ERI-UCB-fbdd3ea1,C=CC(=O)N(C1CCN(C2CC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.187800126,0.31032297,3,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-22,ERI-UCB-fbdd3ea1,C=CC(=O)N(C1CN(C2CC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.287785088,0.194724,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-23,ERI-UCB-fbdd3ea1,C=CC(=O)N(C1CC2(C1)CN(C1CC1)C2)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.984398874,0.28955656,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-24,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.266136462,0.17534591,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-25,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccccn1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.495148154,0.17580047,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-26,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1ccncc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.464274923,0.1795855,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-27,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.527040941,0.16922483,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-28,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccnc(NC(C)(C)C)c1)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.626425307,0.27578777,2,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-29,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cc[nH]c(=O)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.695023537,0.17138706,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-30,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(C2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.466841299,0.20139647,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-31,ERI-UCB-fbdd3ea1,C=CC(=O)N(c1cc(CC2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.487770755,0.2050281,1,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-32,ERI-UCB-fbdd3ea1,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)/C=C/c1ccccc1)c1cc(C(C)(C)C)on1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.291321479,0.24992761,2,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-33,ERI-UCB-fbdd3ea1,CC(=O)C(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.413421539,0.28644562,2,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-fbdd3ea1-34,ERI-UCB-fbdd3ea1,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)C(=O)CNCc1ccccc1)c1cc(C(C)(C)C)on1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Ugi hit expansion. no fragments used,,,x0072,,,,,,Ugi,FALSE,FALSE,3.468831237,0.3674429,3,,12/05/2020,,,-1,2,FALSE,117,32,37,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2db6411e-1,MAT-POS-2db6411e,C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Someone sent these to Enamine, and since they didn't tell me nor assign them an ID, I shall take all credit for design in exchange for the pain they have caused me fragments unknown",,,x0072,,,,,,,FALSE,FALSE,2.400299181,0,0,,12/05/2020,,13/05/2020,2,2,FALSE,862,3,182,35,35,MANUAL_POSSIBLY,12.88142857,8.981642857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2db6411e-2,MAT-POS-2db6411e,O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Someone sent these to Enamine, and since they didn't tell me nor assign them an ID, I shall take all credit for design in exchange for the pain they have caused me fragments unknown. By eye, inspired by MAT-POS-2db6411e-2.",,,,x11852,x11852,x11852,Chloroacetamide,,piperazine-chloroacetamide,TRUE,TRUE,2.176779277,0,0,,12/05/2020,,13/05/2020,2,2,FALSE,862,3,453,178,178,MANUAL_POSSIBLY,62.27574713,26.87718736,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-LEF-c49414a7-1,BRU-LEF-c49414a7,Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1,,Bruce Lefker,FALSE,TRUE,TRUE,FALSE,TRUE,"make matched pair of known active amino pyridine (TRY-UNI-714a760b-6, CVD-0003631) with BAR-COM-4e090d3a-39 (CVD-0000260) which did not have protease activity but has been co-crystallized with mPro. Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",,,",x0107,x0434",x10756,x10756,x10756,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.8219174,0.13410087,0,,12/05/2020,03/06/2020,24/06/2020,3,2,FALSE,113,2,847,348,348,MANUAL_POSSIBLY,119.3008642,34.37600494,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-1,BRU-UNI-248b30bc,O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)c3ccc(F)cc3)C1)C2)c1ccc2c(c1)OCO2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.932161498,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-2,BRU-UNI-248b30bc,O=C(Nc1ccc(Cl)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.282287336,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-3,BRU-UNI-248b30bc,CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.378369418,0.23978953,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-4,BRU-UNI-248b30bc,O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCCO2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.896661706,0.37064096,2,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-5,BRU-UNI-248b30bc,Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,5.107217113,0.17917596,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-6,BRU-UNI-248b30bc,CN1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.239758316,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-7,BRU-UNI-248b30bc,O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,Ugi,TRUE,TRUE,3.067031613,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-8,BRU-UNI-248b30bc,NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.355213099,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-9,BRU-UNI-248b30bc,O=S(=O)(N[C@H]1CO[C@@H]2[C@@H](n3nnnc3Oc3cccc(N4CCOCC4)c3)CO[C@H]12)c1ccc2ccccc2c1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.018158318,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-10,BRU-UNI-248b30bc,O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)on1)N1CCN(c2ccc(F)cc2)CC1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.526070713,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-11,BRU-UNI-248b30bc,CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.365128775,0.23978953,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-12,BRU-UNI-248b30bc,O=C(N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]12)c1ccccc1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.302983623,0.3676938,2,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-13,BRU-UNI-248b30bc,C=C1[C@@]2(C)C[C@@H]3[C@](C)([C@H]4O[C@@]3(C)C3=CC(=O)OC(C)(C)[C@]35O[C@H]45)[C@]13C(=O)O[C@H](C)[C@@]3(O)C2=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,7.773272835,1,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-14,BRU-UNI-248b30bc,C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N(C)[C@@H](O1)c1nc3ccccc3c(=O)n12,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.721414367,0.2090672,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-15,BRU-UNI-248b30bc,C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@H]51)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@@H](O)[C@@H]4C3=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,7.55202268,1,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-16,BRU-UNI-248b30bc,O=C(O)c1ccccc1C(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.917833508,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-17,BRU-UNI-248b30bc,C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.725016025,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-18,BRU-UNI-248b30bc,O=C(NC[C@H]1CCCO1)/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)NC(=O)c1ccccc1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.124087795,0.12751311,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-19,BRU-UNI-248b30bc,C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@@H]1O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.101056883,0.23025851,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-20,BRU-UNI-248b30bc,C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.064242993,1,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-21,BRU-UNI-248b30bc,CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.117583007,0.27822855,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-22,BRU-UNI-248b30bc,O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cnc4ccccc4c3)C2)C1=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.148376563,0.10986123,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-23,BRU-UNI-248b30bc,COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@]34O[C@@](OC)(OC3(C)C)[C@H](O)C[C@]4(C)[C@H]1C2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.431991727,0.20794415,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-24,BRU-UNI-248b30bc,O=C1Oc2ccccc2[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@]3(C(=O)Nc4ccccc43)[C@@H]12,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.293175258,0.13862944,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-25,BRU-UNI-248b30bc,C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,5.336853903,1,,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-26,BRU-UNI-248b30bc,O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.592958035,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-27,BRU-UNI-248b30bc,CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.864951876,0.06931472,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-28,BRU-UNI-248b30bc,COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@H]1c3c(cc(O)c(C)c3OC)O[C@@](c3ccccc3)(O2)[C@@H]1O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.90256448,0.24969754,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-29,BRU-UNI-248b30bc,COc1ccc(Cl)c(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.659326286,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-30,BRU-UNI-248b30bc,C=C(C)[C@@]1(O)CC[C@@]2(C)[C@@H](CC=C(C)[C@]23Cc2c(cc(-c4cccnc4)oc2=O)O3)[C@]12CCC(=O)OC2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.609179141,0.17917596,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-31,BRU-UNI-248b30bc,Cc1cc(=O)oc2cc(Oc3nc(-c4cccnc4)nc4ccccc34)ccc12,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,2.313267817,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-32,BRU-UNI-248b30bc,C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.342354343,0.27929273,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-33,BRU-UNI-248b30bc,C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)NC3=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.890124057,0.17917596,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-34,BRU-UNI-248b30bc,C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,7.289953072,0.25649494,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-35,BRU-UNI-248b30bc,C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@]21C,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,7.255689912,0.24849068,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-36,BRU-UNI-248b30bc,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](C)C(C)(C)N2c2ccccc2[C@]13O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.754637246,0.17917596,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-37,BRU-UNI-248b30bc,Cc1ccc([C@@H]2CC(c3cc4ccccc4oc3=O)=Nc3ccccc3N2)cc1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,2.891650164,0.37064677,3,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-38,BRU-UNI-248b30bc,CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.526699497,0.23025851,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-39,BRU-UNI-248b30bc,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.343316726,0.24849068,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-40,BRU-UNI-248b30bc,COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.252901807,0.10986123,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-41,BRU-UNI-248b30bc,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccc(N2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)cc1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,2.961837359,0.18242794,1,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-42,BRU-UNI-248b30bc,CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.091821739,0.23978953,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-43,BRU-UNI-248b30bc,C[C@@H]1C[C@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@H]1[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,7.16153711,1,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-44,BRU-UNI-248b30bc,Cn1c(=O)c2c(nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,2.668395356,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-45,BRU-UNI-248b30bc,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4ccc(F)c(Cl)c4)nc3[C@@H](C)[C@H]21,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.158536768,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-46,BRU-UNI-248b30bc,CN1C[C@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.95888794,0.10986123,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-47,BRU-UNI-248b30bc,O/N=C1/C[C@@H](Sc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2)[C@@H]2CO[C@H]1O2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.605225533,0.16841932,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-48,BRU-UNI-248b30bc,C[C@@H]1CCN2C[C@@]34C[C@]5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)[C@H]3C[C@@]12C(=O)N4C,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.627506055,0.17917596,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-49,BRU-UNI-248b30bc,C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,4.614731898,0.10986123,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-50,BRU-UNI-248b30bc,Cn1c(=O)c2c(nc(Oc3cccc(/C=c4/sc5nc6ccccc6n5c4=O)c3)n2C)n(C)c1=O,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,2.820834343,0,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-51,BRU-UNI-248b30bc,CN1CCc2cc3c(cc2[C@@]12Cc1ccc4c(c1[C@@H]2C1=C(N)C(=O)NC1=O)OCO4)OCO3,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.635270226,0.10986123,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-52,BRU-UNI-248b30bc,CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,6.532463007,1,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-53,BRU-UNI-248b30bc,CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,5.419280357,0.269686,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-248b30bc-54,BRU-UNI-248b30bc,O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract but are not predicted to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.882917582,1,0,,12/05/2020,,,-1,2,FALSE,67,54,1787,296,296,DOCKING,5.914481793,14.197838,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e66f2cc5-1,EDJ-MED-e66f2cc5,Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Cyclised analogs of TRY-UNI-714-6.,44.7,4.349692477,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.777226154,0.23283763,1,13/05/2020,13/05/2020,17/05/2020,01/10/2020,4,2,FALSE,770,2,36,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e66f2cc5-2,EDJ-MED-e66f2cc5,Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Cyclised analogs of TRY-UNI-714-6.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.822473927,0.15864465,1,,13/05/2020,17/05/2020,,-1,2,FALSE,770,2,36,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-ac4b8cb8-1,AAR-POS-ac4b8cb8,CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O,,Aaron Morris,TRUE,TRUE,FALSE,FALSE,FALSE,"Loxistatin acid inspired by: https://www. biorxiv. org/content/10. 1101/2020. 04. 21. 054387v1. full Testing on behalf of Recursion Pharma",,,x0072,,,,,,Ugi,TRUE,TRUE,3.285878305,0,0,,13/05/2020,14/05/2020,,-1,2,FALSE,139,1,136,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-1,NAU-LAT-64f4b287,O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,,FALSE,FALSE,2.388615159,0.053919066,0,,13/05/2020,,,-1,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-2,NAU-LAT-64f4b287,O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)Cc2ccon2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,,TRUE,TRUE,2.742480296,0.0539596,0,,13/05/2020,,,-1,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-3,NAU-LAT-64f4b287,O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.307253961,0,0,,13/05/2020,17/05/2020,16/06/2020,3,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-4,NAU-LAT-64f4b287,COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2,,Nauris Narvaiss,FALSE,TRUE,TRUE,TRUE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,3.74,5.427128398,"x0107,x0434,x0678,x0689,x0691",,,,,,,TRUE,TRUE,2.622281373,0.15751608,1,13/05/2020,13/05/2020,17/05/2020,24/06/2020,3,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-5,NAU-LAT-64f4b287,Cc1nnc(C2Cc3ccccc3CN2C(=O)CCl)o1,CC(=O)NNC(=O)C1CC2=C(CN1C(=O)CCl)C=CC=C2,Nauris Narvaiss,FALSE,TRUE,TRUE,TRUE,TRUE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,53.5,4.271646218,"x0107,x0434,x0678,x0689,x0691",x10710,x10710,,Chloroacetamide,,,TRUE,TRUE,3.068541943,0.13101646,0,13/05/2020,13/05/2020,17/05/2020,24/06/2020,3,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-6,NAU-LAT-64f4b287,O=C(Cc1ccc(O)cc1)Nc1cccc2cc[nH]c12,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,3-aminopyridine-like,TRUE,TRUE,2.041092718,0,0,,13/05/2020,30/05/2020,24/06/2020,3,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-7,NAU-LAT-64f4b287,O=C(Cc1ccc(F)cc1)Nc1cccc2cc[nH]c12,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,3-aminopyridine-like,TRUE,TRUE,1.962169642,0,0,,13/05/2020,30/05/2020,24/06/2020,3,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-8,NAU-LAT-64f4b287,O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,,TRUE,TRUE,1.655768401,0.053238604,0,,13/05/2020,17/05/2020,,-1,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-9,NAU-LAT-64f4b287,O=C(Cc1cccnc1)NCc1ccccc1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,,TRUE,TRUE,1.531381043,0,0,,13/05/2020,17/05/2020,16/06/2020,3,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64f4b287-10,NAU-LAT-64f4b287,NC(=O)C1CCCN1CC(=O)Nc1cccnc1,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,X-ray/IC50 fragment and structure growing/merging by eye. All submitted compounds should be purchasable from Enamine,,,"x0107,x0434,x0678,x0689,x0691",,,,,,3-aminopyridine-like,TRUE,TRUE,2.443773701,0.12353559,0,,13/05/2020,17/05/2020,,-1,2,FALSE,172,10,120,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e58735b6-1,EDJ-MED-e58735b6,COc1cccc(CC(=O)Nc2cnccc2C)c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Longer substituents than Cl, cf TRY-UNI-714-6 targetting displacement of water held in place by His 41 and His 164.",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,1.766107918,0,0,,13/05/2020,17/05/2020,,-1,2,FALSE,770,4,117,19,19,MANUAL_POSSIBLY,7.917142857,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e58735b6-2,EDJ-MED-e58735b6,Cc1ccncc1NC(=O)Cc1cccc(CO)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,"Longer substituents than Cl, cf TRY-UNI-714-6 targetting displacement of water held in place by His 41 and His 164.",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.905164328,0,0,,13/05/2020,17/05/2020,10/06/2020,3,2,FALSE,770,4,117,19,19,MANUAL_POSSIBLY,7.917142857,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e58735b6-3,EDJ-MED-e58735b6,Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,"Longer substituents than Cl, cf TRY-UNI-714-6 targetting displacement of water held in place by His 41 and His 164.",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.000875716,0.08727931,1,,13/05/2020,17/05/2020,24/06/2020,3,2,FALSE,770,4,117,19,19,MANUAL_POSSIBLY,7.917142857,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e58735b6-4,EDJ-MED-e58735b6,Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Longer substituents than Cl, cf TRY-UNI-714-6 targetting displacement of water held in place by His 41 and His 164.",53.2,4.274088368,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.226405569,0.08159002,1,14/05/2020,14/05/2020,17/05/2020,19/08/2020,3,2,FALSE,770,4,117,19,19,MANUAL_POSSIBLY,7.917142857,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-1,BRU-UNI-418e22dc,O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.768264464,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-2,BRU-UNI-418e22dc,Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccccc4)c(=O)n2C3)c2ccccc21,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.942402786,0.34576643,2,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-3,BRU-UNI-418e22dc,O=c1c(-c2ccc3ccccc3c2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.671278616,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-4,BRU-UNI-418e22dc,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,5.391752742,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-5,BRU-UNI-418e22dc,CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,4.148964815,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-6,BRU-UNI-418e22dc,O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,Ugi,TRUE,TRUE,2.675631703,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-7,BRU-UNI-418e22dc,O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2ccccc2)CC1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.241761445,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-8,BRU-UNI-418e22dc,CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@H]2C3,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,6.553780879,0.16094379,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-9,BRU-UNI-418e22dc,Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)c1c(C)noc1C)C2,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.072664278,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-10,BRU-UNI-418e22dc,CC(C)(C)C1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,2.762921163,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-11,BRU-UNI-418e22dc,O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,2.177871242,0,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-12,BRU-UNI-418e22dc,CC1(C)C=Cc2c(ccc3c(=O)c4c(oc23)COc2cc3c(cc2-4)OCO3)O1,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,FALSE,FALSE,3.203600707,0.597298,,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-UNI-418e22dc-13,BRU-UNI-418e22dc,COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12,,Bruce Milne,FALSE,FALSE,FALSE,FALSE,FALSE,"A library of 80k natural products from the ZINC database was docked against two SARS-CoV-2 Mpro structures. Due to the known flexibility of SARS-CoV(-2) Mpro,[1,2] two crystal structures were selected from the PDB to provide different overall active site geometries, 6Y2E and 6Y2G [3]. These and eleven more Mpro structures [4] from the PDB were overlaid so as to determine active site residues displaying the largest degree of disorder which were then used to define flexible side chains for inclusion in the docking calculations. Virtual docking was performed with Autodock Vina [5] using protein and MBC compound structures prepared using MGLtools [6], OpenBabel [7] and RDKit [8]. Docking was performed against both crystal structures with/without flexible active site side chains. The best compounds were selected based on overall docking scores and predicted bioavailability. [9] The structures in this submission are predicted to be absorbed in the GI tract and to cross the blood-brain barrier. In addition, all are listed as commercially available in the ZINC database. Note: Fragment x0072 is simply selected as a placeholder since all of these compounds are natural products and not designed based on the fragment library. 1. Lee, T. , et al, J. Mol. Biol. , 366, 916 (2007) 2. Wells, S. A. , bioRxiv, (2020) DOI: 10. 1101/2020. 03. 10. 986190 3. Zhang, L. , et al, Science, 368, 409 (2020) 4. 6LU7, 5R7Y, 5R7Z, 5R80, 5R81, 5R82, 5R83, 5R84, 6Y84, 6Y2E, 6Y2F, 6Y2G, 6M03 5. Trott, O. & Olson, A. J. , J. Comput. Chem. , 31, 455 (2010) 6. Morris, G. M. , et al, J. Comput. Chem. , 31, 2785 (2009) 7. O’Boyle, N. M. , J. Cheminf. , 3, 33 (2011) 8. RDKit: Open-source cheminformatics; http://www. rdkit. org 9. Daina, A. & Zoete, V. , ChemMedChem, 11, 1117 (2016).",,,x0072,,,,,,,TRUE,TRUE,3.951772868,0.10986123,0,,14/05/2020,,,-1,2,FALSE,67,13,1769,293,293,DOCKING,5.84175389,14.23842551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-aac70ff6-1,LYN-UNI-aac70ff6,O=c1cc(C2CCCCC2)oc2ccc(Br)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.298809509,0.16124964,2,,14/05/2020,,,-1,2,FALSE,36,1,1639,249,249,DOCKING,13.80863113,15.85753683,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-1,LYN-UNI-c2dd631d,CCC(CC)c1cc(=O)c2ccc(OC)cc2o1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.325850195,0.2051105,2,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-2,LYN-UNI-c2dd631d,O=c1cc(CC2CCCCC2)oc2ccc(O)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.309378454,0.17366451,2,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-3,LYN-UNI-c2dd631d,O=c1cc(C2CCCCC2)oc2cc(F)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.26651868,0.16121984,2,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-4,LYN-UNI-c2dd631d,COc1ccc2oc(C3CCCCC3)cc(=O)c2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.193886426,0.24606848,3,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-5,LYN-UNI-c2dd631d,O=c1cc(C2CCCCC2)oc2cc(N3CCOC3)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.668013535,0.246352,3,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-6,LYN-UNI-c2dd631d,CN1CCN(c2ccc3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc3c2)CC1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.268475315,0.16691244,1,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-7,LYN-UNI-c2dd631d,COc1ccc2c(c1)CC=C(c1ccc(C(F)(F)F)cc1)O2,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.365997551,0.24751262,3,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-8,LYN-UNI-c2dd631d,COc1ccc2c(=O)c(C(=O)C(C)C)c(C(C)C)oc2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.400909005,0.28286955,3,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-9,LYN-UNI-c2dd631d,O=c1cc(C2CCCCC2)oc2cc(N3CCCCC3)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.325984796,0.24650818,3,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-10,LYN-UNI-c2dd631d,COc1ccc2oc(C3CC3)cc(=O)c2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.194037706,0.24555388,3,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-11,LYN-UNI-c2dd631d,O=c1cc(C2CC2)oc2ccc(Br)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.337499053,0.16105887,2,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-12,LYN-UNI-c2dd631d,O=c1cc(-c2ccco2)oc2cc(N3CCCCC3)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.255664422,0.16619013,1,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-13,LYN-UNI-c2dd631d,C=Cc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.302157321,0.16083868,2,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-14,LYN-UNI-c2dd631d,O=c1cc(CC2CC=CC2)oc2ccc(Br)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.67787726,0.17086351,2,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-c2dd631d-15,LYN-UNI-c2dd631d,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have ready access to many of these compounds and the other can be synthesised easily. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,1.765390762,0,0,,14/05/2020,,,-1,2,FALSE,36,15,1717,263,263,DOCKING,13.56712154,15.54471706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-1,LYN-UNI-b265e4fd,O=c1cc(-c2cccc(Cl)c2)oc2cc(F)ccc12,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,1.957877149,0.09066386,1,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-2,LYN-UNI-b265e4fd,COc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,1.847583002,0.09397718,1,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-3,LYN-UNI-b265e4fd,O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.385868391,0.09084233,1,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-4,LYN-UNI-b265e4fd,O=c1cc(C2CCCCC2)oc2cc(N3CCOCC3)ccc12,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.391605384,0.24644215,3,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-5,LYN-UNI-b265e4fd,O=c1cc(-c2ccc(F)cc2)oc2cc(F)ccc12,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,1.8990592,0.090379275,1,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-6,LYN-UNI-b265e4fd,COc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.019550831,0.09415081,1,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-7,LYN-UNI-b265e4fd,O=c1cc(CCCCCBr)oc2ccc(O)cc12,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.409795516,0.18033405,2,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-8,LYN-UNI-b265e4fd,COc1ccc2c(=O)cc(C3CCCCC3)oc2c1,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.190253699,0.17233256,2,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-9,LYN-UNI-b265e4fd,O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.092714782,0.09033805,1,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-b265e4fd-10,LYN-UNI-b265e4fd,O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cc(F)ccc12,,Lynda University of Southampton,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.065188174,0.0904164,1,,14/05/2020,,,-1,2,FALSE,10,10,1715,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-TAK-0ea87db9-1,SIM-TAK-0ea87db9,C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O,,Simone Bigi,FALSE,FALSE,FALSE,FALSE,FALSE,"Goal: Design an irreversible, peptidomimetic cysteine protease inhibitor. Strategy: Optimize potency from structurally-enabled inhibitor, TG-0205221. TG-0205221 (has a cyclohexyl instead of the proposed ideas with a piperidine) data shows: SARS CLpro Ki 53 nM, and SARS Vero-E6 Cell EC50 600 nM. From the crystal structure (PDB:2GX4), the inhibitor binds in the cleft between Protomer B and C of the dimer (binds in each asymmetric unit). From the crystal structure, most (5 of 6) of the hydrogen bonds are with Protomer C. The idea is to boost potency by substituting the cyclohexyl moiety for a basic amine (piperdine). The cyclohexyl seems to snake down the S2 pocket in Protomer B where the terminus is a Tyrosine residue (Tyr54). Based off of the model of the piperdine compared to the crystal structure of TG-0205221, the basic amine could sit over the tyrosine and form a hydrogen bond to boost potency. From heavy atom to heavy atom they are 2. 8 angstrom away. Not the ideal length for a hydrogen bond but could potentially give you some boost in activity. This could be an efficient substitution that doesn't require larger decorations to the molecule and gives a quick go/no-go on this hypothesis. Although this molecule has a number of structure alerts, its structure is similar to molecules that at least made it into Phase 1 clinical trials",,,x0072,,,,,,,FALSE,FALSE,4.303093277,0.51433843,4,,14/05/2020,,,-1,2,FALSE,1,1,1364,227,227,MANUAL_POSSIBLY,12.42713776,12.14213178,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-1,BEN-DND-93268d01,CC(C(=O)Nc1cncnc1)c1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN. Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.417257565,0.12237699,0,,14/05/2020,,07/07/2021,7,2,FALSE,270,20,955,401,401,MANUAL_POSSIBLY,144.0057326,37.82789229,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-2,BEN-DND-93268d01,COCC(C(=O)Nc1cnccc1C)c1ccccc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.502797814,0.15601371,1,,14/05/2020,,,-1,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-3,BEN-DND-93268d01,Cc1ccncc1NC(=O)C(CO)c1ccccc1,,Benjamin Perry,FALSE,TRUE,FALSE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.431308425,0.12303594,0,,14/05/2020,17/05/2020,,-1,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-4,BEN-DND-93268d01,Cc1ccncc1NC(=O)CCc1ccccn1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,,,,,,,TRUE,TRUE,1.92859797,0.05381297,0,,14/05/2020,17/05/2020,24/06/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-5,BEN-DND-93268d01,Cc1ccncc1NC(=O)CCc1ccc(F)cc1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,TRUE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,x11427,x11427,,Aminopyridine-like,,,TRUE,TRUE,1.7462592,0,0,,14/05/2020,17/05/2020,16/06/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-6,BEN-DND-93268d01,Cc1ccncc1NC(=O)CCc1cccc(F)c1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",58.5,4.232844134,x0072,,,x11427,,,,TRUE,TRUE,1.815787405,0.052934993,0,14/05/2020,14/05/2020,30/05/2020,12/08/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-7,BEN-DND-93268d01,Cc1ccncc1NC(=O)CCc1ccccc1F,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,TRUE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,x10598,x10598,x10598,Aminopyridine-like,,,TRUE,TRUE,1.829118174,0,0,,14/05/2020,17/05/2020,24/06/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-8,BEN-DND-93268d01,CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,TRUE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN. Addressing the attractive singleton BEN-DND-93268d01-8 with a remake and 3 close analogues to see if any potency is retained",0.638,6.195179321,,x11417,x11417,x11417,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.949369367,0,0,14/05/2020,14/05/2020,14/12/2020,12/08/2020,3,2,FALSE,270,20,1005,422,422,MANUAL_POSSIBLY,149.7066337,38.37054356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-9,BEN-DND-93268d01,Cc1ccncc1NC(=O)CN1CCN(C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN. Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.917819951,0.028286042,0,,14/05/2020,,,-1,2,FALSE,270,20,917,385,385,MANUAL_POSSIBLY,137.9246917,36.95365389,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-10,BEN-DND-93268d01,Cc1ccncc1NC(=O)CN1CCOCC1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,1.921650883,0,0,,14/05/2020,17/05/2020,08/07/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-11,BEN-DND-93268d01,Cc1ccncc1NC(=O)CN1CCCCC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,TRUE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",99.5,4.002176919,x0072,x11428,x11428,x11428,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.829116189,0.028412214,0,14/05/2020,14/05/2020,30/05/2020,12/08/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-12,BEN-DND-93268d01,Cc1ccncc1NC(=O)CN1CCCc2ccccc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN. Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.009847656,0.08209759,1,,14/05/2020,,,-1,2,FALSE,270,20,1263,525,,MANUAL_POSSIBLY,188.4713439,43.49431739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-13,BEN-DND-93268d01,Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,TRUE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,x10484,x10484,x10484,Aminopyridine-like,,,TRUE,TRUE,2.052797664,0,0,,14/05/2020,17/05/2020,16/06/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-14,BEN-DND-93268d01,Cc1ccncc1NC(=O)C(C)Cc1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,,,,,,,TRUE,TRUE,2.268077655,0,0,,14/05/2020,17/05/2020,24/06/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-15,BEN-DND-93268d01,CC(C(=O)Nc1cnccc1O)c1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.494255148,0,0,,14/05/2020,17/05/2020,21/07/2020,3,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-93268d01-16,BEN-DND-93268d01,Cc1c(O)cncc1NC(=O)C(C)c1ccccc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Building structural data around confirmed non-covalent hitsTRY-UNI-714a760b-6 and JAN-GHE-83b26c96-4 : checked submissions list for compounds which were not available via commercial or Enamine sources, and designed new compounds around this - Note: not designed via docking or structure per se. Componuds will be suggested for synthesis at DNDi Open Synthesis Network OSN",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.648028938,0.16225651,1,,14/05/2020,,,-1,2,FALSE,270,20,373,51,51,DOCKING,22.4230303,15.09674242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-POS-90191df4-1,AAR-POS-90191df4,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,,Aaron Morris,TRUE,TRUE,TRUE,FALSE,FALSE,Aloxistatin on behalf of Recursion Pharma.,,,x0072,,,,,,Ugi,TRUE,TRUE,3.300799523,0,0,,14/05/2020,14/05/2020,24/06/2020,3,2,FALSE,139,1,44,6,6,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-1,BEN-DND-7e92b6ca,COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,TRUE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,x10700,x10700,x10700,Quinolone,,,TRUE,TRUE,1.978190544,0,0,,14/05/2020,17/05/2020,24/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-2,BEN-DND-7e92b6ca,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,TRUE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,x10419,x10419,x10419,Quinolone,,quinolones,TRUE,TRUE,2.037487078,0,0,,14/05/2020,17/05/2020,10/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-3,BEN-DND-7e92b6ca,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,,,,,,quinolones,FALSE,FALSE,2.009960563,0,0,,14/05/2020,17/05/2020,10/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-4,BEN-DND-7e92b6ca,O=C(NCCNc1ccccc1)c1cc(=O)[nH]c2ccccc12,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,TRUE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",99.5,4.002176919,x0072,x10403,x10403,x10403,Quinolone,,quinolones,TRUE,TRUE,1.879252287,0,0,14/05/2020,14/05/2020,17/05/2020,10/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-5,BEN-DND-7e92b6ca,O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",99.5,4.002176919,x0072,,,,,,quinolones,TRUE,TRUE,1.810827488,0,0,14/05/2020,14/05/2020,17/05/2020,10/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-6,BEN-DND-7e92b6ca,O=C(c1ccccc1)N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,,,,,,quinolones,FALSE,FALSE,1.910354956,0.053820573,0,,14/05/2020,,,-1,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-7,BEN-DND-7e92b6ca,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,,,,,,quinolones,TRUE,TRUE,2.014786391,0,0,,14/05/2020,17/05/2020,10/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-8,BEN-DND-7e92b6ca,Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc[nH]c(=O)c3)CC2)c1C,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,,,,,,,TRUE,TRUE,2.459556735,0,0,,14/05/2020,17/05/2020,24/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-9,BEN-DND-7e92b6ca,O=C(c1cc(=O)[nH]c2ccccc12)N1CCn2ccnc2C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,,,,,,quinolones,FALSE,FALSE,2.379693309,0.08496512,1,,14/05/2020,,,-1,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-10,BEN-DND-7e92b6ca,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN). The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",8.76,5.057495894,,,,,,,quinolones,TRUE,TRUE,1.877860866,0,0,14/05/2020,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,270,19,2675,1085,,MANUAL_POSSIBLY,399.7611111,70.83790527,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-11,BEN-DND-7e92b6ca,COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN). The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",14.7,4.832682665,,,,,,,quinolones,TRUE,TRUE,1.948756731,0,0,14/05/2020,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,270,19,2675,1085,,MANUAL_POSSIBLY,399.7611111,70.83790527,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-12,BEN-DND-7e92b6ca,COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN). Visual alignment to crystal structures of quinolones.",7.55,5.122053048,,,,,,,quinolones,TRUE,TRUE,1.997516494,0,0,14/05/2020,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,270,19,735,300,300,MANUAL_POSSIBLY,104.4768772,32.34362281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-13,BEN-DND-7e92b6ca,COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",32.8,4.484126156,x0072,,,,,,quinolones,TRUE,TRUE,1.978289867,0,0,14/05/2020,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-14,BEN-DND-7e92b6ca,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",16.5,4.782516056,x0072,,,,,,quinolones,TRUE,TRUE,1.955251028,0,0,14/05/2020,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-15,BEN-DND-7e92b6ca,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(F)c2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",,,x0072,,,,,,quinolones,FALSE,FALSE,2.008593797,0.05374535,0,,14/05/2020,,,-1,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-7e92b6ca-16,BEN-DND-7e92b6ca,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,TRUE,"Scanning SAR around the 4-amidoquinolones identified from initial screen MAT-POS-916a2c5a-2 ; MAT-POS-916a2c5a-3 ; MAT-POS-916a2c5a-4 (note -: no structural / fragment data for these hits - componuds come from previous SARS-CoV screen). Will be proposed for synthesis by DNDi Open Synthesis Network (OSN)",24,4.619788758,x0072,x11366,x11366,x11366,Quinolone,,quinolones,TRUE,TRUE,1.981494105,0,0,14/05/2020,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,270,19,309,39,39,DOCKING,19.63777778,15.32138889,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-0d9431a4-1,LYN-UNI-0d9431a4,O=c1cc(C2CCCC2)oc2ccc(Br)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 Most of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.316627963,0.16150607,2,,14/05/2020,,,-1,2,FALSE,36,6,1708,260,260,DOCKING,13.55530997,15.6581496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-0d9431a4-2,LYN-UNI-0d9431a4,COc1ccc2oc(C3CCCC3)cc(=O)c2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 Most of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.201095604,0.24504875,3,,14/05/2020,,,-1,2,FALSE,36,6,1708,260,260,DOCKING,13.55530997,15.6581496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-0d9431a4-3,LYN-UNI-0d9431a4,O=c1cc(C2CCCCC2)oc2ccc(N3CCOCC3)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 Most of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.379261945,0.24287835,3,,14/05/2020,,,-1,2,FALSE,36,6,1708,260,260,DOCKING,13.55530997,15.6581496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-0d9431a4-4,LYN-UNI-0d9431a4,CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 Most of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.373291925,0.24127918,3,,14/05/2020,,,-1,2,FALSE,36,6,1708,260,260,DOCKING,13.55530997,15.6581496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-0d9431a4-5,LYN-UNI-0d9431a4,O=c1cc(C2CCCCC2)oc2ccc(-c3ccccc3)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 Most of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.113554253,0.20858063,2,,14/05/2020,,,-1,2,FALSE,36,6,1708,260,260,DOCKING,13.55530997,15.6581496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-0d9431a4-6,LYN-UNI-0d9431a4,O=c1cc(C2CCCCC2)oc2ccccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 Most of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.11855212,0.13239416,1,,14/05/2020,,,-1,2,FALSE,36,6,1708,260,260,DOCKING,13.55530997,15.6581496,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-1,LYN-UNI-7bb260d6,COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.022672706,0.093348235,1,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-2,LYN-UNI-7bb260d6,O=c1cc(-c2ccc(Cl)cc2)oc2cc(F)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,1.892438687,0.09062933,1,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-3,LYN-UNI-7bb260d6,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,1.761758034,0,0,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-4,LYN-UNI-7bb260d6,O=c1cc(C2CCCCC2)oc2ccc(O)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.335011876,0.17268099,2,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-5,LYN-UNI-7bb260d6,O=c1cc(-c2ccccc2)oc2cc(F)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,1.813302112,0.07833344,0,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-6,LYN-UNI-7bb260d6,COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.176637016,0.19161002,2,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-7,LYN-UNI-7bb260d6,O=c1cc(-c2ccccc2)oc2ccc(Br)cc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,1.845592941,0,0,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-8,LYN-UNI-7bb260d6,Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,1.844166892,0,0,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-9,LYN-UNI-7bb260d6,O=C1C=C(c2ccco2)Cc2ccc(F)cc21,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.568579926,0.2340371,2,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-10,LYN-UNI-7bb260d6,O=c1cc(-c2ccc(Cl)cc2)oc2cc(N3CCOCC3)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,2.111413683,0.09140231,1,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-11,LYN-UNI-7bb260d6,COc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,1.8448162,0,0,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-12,LYN-UNI-7bb260d6,COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,1.644726784,0,0,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-13,LYN-UNI-7bb260d6,O=c1cc(C(F)(F)F)oc2cc(F)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,TRUE,TRUE,2.391743824,0.09666711,0,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LYN-UNI-7bb260d6-14,LYN-UNI-7bb260d6,O=c1cc(-c2ccccc2)oc2cc(N3CCCCC3)ccc12,,Lynda Brown,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromones have been identified as privileged scaffolds in drug discovery and reported as antivirals in the treatment of HIV (1) Para substitution on the B ring has been reported as required to promote antiplasmodial activity and increase HIV-2 potency (2) Naturally occurring medicinal plant containing chromones have been shown to inhibit SARS-CoV-2 3CLpro activity and hence virus replication in computational screening (3) 1. Keri, R. S. ; Budagumpi, S. ; Pai, R. K. ; Balakrishna, R. G. , Chromones as a privileged scaffold in drug discovery: A review. European Journal of Medicinal Chemistry, 2014, 78, 340. 2. Casano, G. ; Dumètre, A. ; Pannecouque, C. ; Hutter, S. ; Azas, N. ; Robin, M. , Anti-HIV and antiplasmodial activity of original flavonoid derivatives. Bioorganic & Medicinal Chemistry, 2010, 18, 6012. 3. ul Qamar, M. T. ; Alqahtani, S. M. ; Alamri, M. A. ; Chen, L. -L. , Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants†. Journal of Pharmaceutical Analysis, 2020 I have some of these compounds readily accessible and the others can be simply remade. The synthesis of these compounds is simple and can be easily reproduced to produce a range of analogues (4, 5) 4. Abdel Ghani, S. B. ; Mugisha, P. J. ; Wilcox, J. C. ; Gado, E. A. M. ; Medu, E. O. ; Lamb, A. J. ; Brown, R. C. D. , Convenient One-Pot Synthesis of Chromone Derivatives and Their Antifungal and Antibacterial Evaluation. Synthetic Communications, 2013, 43, 1549. 5. Abdel Ghani, S. B. ; Weaver, L. ; Zidan, Z. H. ; Ali, H. M. ; Keevil, C. W. ; Brown, R. C. D. , Microwave-assisted synthesis and antimicrobial activities of flavonoid derivatives. Bioorganic & Medicinal Chemistry Letters, 2008, 18, 518",,,"x0678,x1163",,,,,,,FALSE,FALSE,1.97940742,0.09649355,1,,14/05/2020,,,-1,2,FALSE,36,14,1713,262,262,DOCKING,13.53354735,15.64135671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-49816e9b-1,EDJ-MED-49816e9b,Cc1ccncc1CC(=O)Nc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Designs based on biasing conformation of linker chain of TRY-UNI-714-6.,29.9,4.524328812,"x0434,x0678",x11011,x11011,x11011,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.8696652,0,0,14/05/2020,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,770,6,73,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-49816e9b-2,EDJ-MED-49816e9b,Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,TRUE,Designs based on biasing conformation of linker chain of TRY-UNI-714-6.,,,"x0434,x0678",x10334,x10334,x10334,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,1.971626302,0.053168543,0,,14/05/2020,17/05/2020,10/06/2020,3,2,FALSE,770,6,73,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-49816e9b-3,EDJ-MED-49816e9b,Cc1cnn(C)c1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,Designs based on biasing conformation of linker chain of TRY-UNI-714-6.,,,"x0434,x0678",,,,,,3-aminopyridine-like,TRUE,TRUE,2.109426503,0,0,,14/05/2020,17/05/2020,01/06/2020,3,2,FALSE,770,6,73,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-49816e9b-4,EDJ-MED-49816e9b,Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Designs based on biasing conformation of linker chain of TRY-UNI-714-6.,85,4.070581074,"x0434,x0678",,,,,,,FALSE,FALSE,3.315027265,0.26930457,2,14/05/2020,14/05/2020,17/05/2020,26/08/2020,3,2,FALSE,770,6,73,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-49816e9b-5,EDJ-MED-49816e9b,Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,Designs based on biasing conformation of linker chain of TRY-UNI-714-6.,,,"x0434,x0678",,,,,,3-aminopyridine-like,FALSE,FALSE,2.343911118,0,0,,14/05/2020,17/05/2020,08/07/2020,3,2,FALSE,770,6,73,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-49816e9b-6,EDJ-MED-49816e9b,Cc1ccncc1C1CCN(c2cccc(Cl)c2)S1(=O)=O,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Designs based on biasing conformation of linker chain of TRY-UNI-714-6.,,,"x0434,x0678",,,,,,,FALSE,FALSE,3.271578504,0.37767413,3,,14/05/2020,17/05/2020,,-1,2,FALSE,770,6,73,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-1,BEN-DND-76ad4ac9,O=C(CCl)C1CCN(S(=O)(=O)c2cccs2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN)",,,x0072,,,,,,,FALSE,FALSE,2.351955734,0.14977713,1,,14/05/2020,,,-1,2,FALSE,270,19,242,38,38,MANUAL,16.67626016,12.26336179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-2,BEN-DND-76ad4ac9,O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN)",,,x0072,,,,,,,FALSE,FALSE,2.340658195,0.1419935,1,,14/05/2020,,,-1,2,FALSE,270,19,242,38,38,MANUAL,16.67626016,12.26336179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-3,BEN-DND-76ad4ac9,O=C(CCl)N1CCN(Cc2cccc(F)c2)C(=O)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN)",,,x0072,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.150484647,0.08804102,1,,14/05/2020,,,-1,2,FALSE,270,19,242,38,38,MANUAL,16.67626016,12.26336179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-4,BEN-DND-76ad4ac9,O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN)",,,x0072,,,,,,,FALSE,FALSE,2.016673327,0.08703049,1,,14/05/2020,,,-1,2,FALSE,270,19,242,38,38,MANUAL,16.67626016,12.26336179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-6,BEN-DND-76ad4ac9,O=C(CCl)C1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN)",,,x0072,,,,,,,FALSE,FALSE,2.151415096,0.14109829,1,,14/05/2020,,,-1,2,FALSE,270,19,242,38,38,MANUAL,16.67626016,12.26336179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-7,BEN-DND-76ad4ac9,O=C(CCl)N1CCC(S(=O)(=O)c2cccc(F)c2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN)",,,x0072,,,,,,,FALSE,FALSE,2.292958033,0.1858805,1,,14/05/2020,,,-1,2,FALSE,270,19,242,38,38,MANUAL,16.67626016,12.26336179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-8,BEN-DND-76ad4ac9,O=C(CCl)N1CCCN(C(=O)c2c(F)cccc2F)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN)",,,x0072,,,,,,,FALSE,FALSE,2.088225849,0.13335384,1,,14/05/2020,,,-1,2,FALSE,270,19,242,38,38,MANUAL,16.67626016,12.26336179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-9,BEN-DND-76ad4ac9,O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN). Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.",,,,,,,,,,FALSE,FALSE,2.044554181,0.13519603,1,,14/05/2020,,26/05/2021,6,2,FALSE,270,19,693,281,281,MANUAL_POSSIBLY,101.8160432,32.47691871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-10,BEN-DND-76ad4ac9,O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN). Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.",,,,,,,,,,FALSE,FALSE,2.157321049,0.08800432,1,,14/05/2020,,26/05/2021,6,2,FALSE,270,19,693,281,281,MANUAL_POSSIBLY,101.8160432,32.47691871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-11,BEN-DND-76ad4ac9,O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN). Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.",,,,,,,,,,FALSE,FALSE,2.045154761,0.08802854,1,,14/05/2020,,26/05/2021,6,2,FALSE,270,19,693,281,281,MANUAL_POSSIBLY,101.8160432,32.47691871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-12,BEN-DND-76ad4ac9,O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN). Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.",,,,,,,,,,FALSE,FALSE,2.222116434,0.1675385,1,,14/05/2020,,26/05/2021,6,2,FALSE,270,19,693,281,281,MANUAL_POSSIBLY,101.8160432,32.47691871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-13,BEN-DND-76ad4ac9,O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN). Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.",,,,,,,,,,FALSE,FALSE,2.207590888,0.08704694,1,,14/05/2020,,26/05/2021,6,2,FALSE,270,19,693,281,281,MANUAL_POSSIBLY,101.8160432,32.47691871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-76ad4ac9-14,BEN-DND-76ad4ac9,O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on AAR-POS-d2a4d1df-22, but changing the core to 7 membered rings , removing one of the piperazine nitrogens, or changing the linker to amide or alkyl. Componuds will be submitted for synthesis in the DNDi Open synthesis Network (OSN). Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.",,,,,,,,,,FALSE,FALSE,2.035803833,0.13494766,1,,14/05/2020,,26/05/2021,6,2,FALSE,270,19,693,281,281,MANUAL_POSSIBLY,101.8160432,32.47691871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-1,RAL-MED-2de63afb,O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,TRUE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",88.5,4.053056729,x1493,x10371,x10371,x10371,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.699575879,0,0,15/05/2020,15/05/2020,17/05/2020,10/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-2,RAL-MED-2de63afb,Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,TRUE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",34.3,4.46470588,x1493,x10322,x10322,x10322,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.053921424,0,0,15/05/2020,15/05/2020,17/05/2020,10/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-3,RAL-MED-2de63afb,O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,TRUE,TRUE,2.85558388,0.12315457,0,,15/05/2020,17/05/2020,10/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-4,RAL-MED-2de63afb,O=C1CC(Oc2cccc(NC(=O)C(=O)c3cncnc3)c2)N1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,FALSE,FALSE,3.09840166,0.20500505,1,,15/05/2020,17/05/2020,,-1,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-5,RAL-MED-2de63afb,O=C1CC(Oc2cccc(C(=O)NCc3cncnc3)c2)N1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,,FALSE,FALSE,2.876879175,0.13443932,0,,15/05/2020,17/05/2020,16/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-6,RAL-MED-2de63afb,O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,FALSE,FALSE,2.48211434,0,0,,15/05/2020,17/05/2020,01/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-7,RAL-MED-2de63afb,O=C(Cc1cncnc1)Nc1cccc(CC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,FALSE,FALSE,2.789633022,0.24877329,1,,15/05/2020,17/05/2020,,-1,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-8,RAL-MED-2de63afb,O=C(Cc1cncnc1)Nc1cccc(CC2CCC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,FALSE,FALSE,2.83437258,0.249424,1,,15/05/2020,17/05/2020,,-1,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-9,RAL-MED-2de63afb,C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,,TRUE,TRUE,2.931986019,0.15684322,1,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-10,RAL-MED-2de63afb,C/C=C/C(=O)Nc1cccc(OC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,,FALSE,FALSE,2.966785882,0.13126017,0,,15/05/2020,17/05/2020,10/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-11,RAL-MED-2de63afb,CCC(=O)Nc1cccc(OC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,,TRUE,TRUE,2.690900913,0,0,,15/05/2020,17/05/2020,01/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-12,RAL-MED-2de63afb,CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1,,Med-Chem team,TRUE,TRUE,TRUE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,TRUE,TRUE,2.03032362,0.053701222,0,,15/05/2020,17/05/2020,10/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-13,RAL-MED-2de63afb,O=C(Cc1cncnc1)Nc1cccc(CC2CNC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,FALSE,FALSE,3.028410927,0.27595982,2,,15/05/2020,17/05/2020,,-1,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-14,RAL-MED-2de63afb,O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1,,Med-Chem team,TRUE,TRUE,TRUE,TRUE,TRUE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",24.9,4.603800653,x1493,x10387,x10387,x10387,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.095444974,0,0,15/05/2020,15/05/2020,17/05/2020,10/06/2020,3,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-15,RAL-MED-2de63afb,C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,FALSE,FALSE,3.338569203,0.19757706,1,,15/05/2020,17/05/2020,,-1,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-MED-2de63afb-16,RAL-MED-2de63afb,C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1,,Med-Chem team,TRUE,TRUE,FALSE,FALSE,FALSE,"Close in (single point change) analogs of hit BAR-COM-4E0-39 beta lactam designed by inspection (i. e. , eye) of the x-ray structure of the compound bound to the SARS-CoV-2 main protease. Includes potential mimics of the beta lactam and attempts to reach Cys145 for co-valent interaction",,,x1493,,,,,,3-aminopyridine-like,FALSE,FALSE,3.338569203,0.19757706,1,,15/05/2020,17/05/2020,,-1,2,FALSE,72,16,287,45,45,MANUAL_POSSIBLY,18.17933333,14.86136667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-1,JOH-MR_-42fa5481,C=CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.116637604,0.5465059,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-2,JOH-MR_-42fa5481,COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)F)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.03808444,0.49277732,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-3,JOH-MR_-42fa5481,COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,2.897527956,0.6104403,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-4,JOH-MR_-42fa5481,C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.181237091,0.23467799,1,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-5,JOH-MR_-42fa5481,C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.065198771,0.2338715,1,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-6,JOH-MR_-42fa5481,COc1ccc(C2CC(c3cccs3)=NN2C(=O)/C(C#N)=C\C2CC2)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.251086942,0.23154232,1,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-7,JOH-MR_-42fa5481,C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,2.917869585,0.22707112,1,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-8,JOH-MR_-42fa5481,COc1ccc(-c2nc(-c3cccs3)cn2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,2.573443664,0.24131915,2,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-9,JOH-MR_-42fa5481,COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,2.823015287,0.5647112,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-10,JOH-MR_-42fa5481,COc1ccc(C2CC(c3cncs3)=NN2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.099252165,0.58327967,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-11,JOH-MR_-42fa5481,COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.077513703,0.5887372,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-12,JOH-MR_-42fa5481,COc1ccc(C2CC(c3cnc[nH]3)=NN2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.125551712,0.59586936,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-13,JOH-MR_-42fa5481,COc1ccc(C2CC(c3cncn3C)=NN2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.093502659,0.5888711,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MR_-42fa5481-14,JOH-MR_-42fa5481,COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"MAT-POS-916a2c5a-1 has excellent biol. activity. Best of series thus far. Classical Cys warhead changes, ring changes, side group changes (thiophene positional isomer, other heterocycles); 1 paremeter at a time. If this is a viable lead molecule, optimising SAR at this point could be vital",,,x0072,,,,,,,FALSE,FALSE,3.13453135,0.7776124,,,15/05/2020,,,-1,2,FALSE,251,14,295,44,44,MANUAL_POSSIBLY,8.665357143,12.09835714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-1,JAG-UCB-cedd89ab,Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O,,Jag Heer,FALSE,TRUE,TRUE,TRUE,TRUE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,81.7,4.087777943,x0072,x11475,x11475,x11475,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.220542516,0,0,15/05/2020,15/05/2020,17/05/2020,19/08/2020,3,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-2,JAG-UCB-cedd89ab,O[C@H](Cc1cccc(Cl)c1)Cn1cncn1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,TRUE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,,,x0072,x11426,x11426,,Aminopyridine-like,,,TRUE,TRUE,2.660475292,0.1259214,0,,15/05/2020,30/05/2020,,-1,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-3,JAG-UCB-cedd89ab,O=C(Cc1cc(Cl)cc(Cl)c1)Nc1nncs1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.24344062,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-4,JAG-UCB-cedd89ab,O=C(Cc1cccnc1)N1CCC[C@H]1c1noc(C2CC2)n1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,TRUE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,,,x0072,x10488,x10488,,Aminopyridine-like,,,TRUE,TRUE,2.888466332,0,0,,15/05/2020,30/05/2020,,-1,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-5,JAG-UCB-cedd89ab,Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.712956191,0.15692416,1,,15/05/2020,,,-1,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-6,JAG-UCB-cedd89ab,O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.28155744,0.0856812,1,,15/05/2020,,,-1,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-7,JAG-UCB-cedd89ab,O=C(Nc1cccc(Cl)c1)Nc1nccc2[nH]ncc12,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.229851604,0.08635232,1,,15/05/2020,,,-1,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-cedd89ab-9,JAG-UCB-cedd89ab,Nc1ncc(CC(=O)Nc2cc(F)ccc2F)s1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series. Based on amino pyridine hits,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.233036657,0.08389639,1,,15/05/2020,,,-1,2,FALSE,148,8,131,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOE-SYG-2c9a1216-1,JOE-SYG-2c9a1216,O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)[C@H](c2ccccc2)C1,,Joe HillCousins,FALSE,FALSE,FALSE,FALSE,FALSE,Building on covalent binding fragment Mpro-x0755. Attempt to fill pocket that extends out towards Glu166 by eye,,,x0755,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.812735494,0.23549537,2,,15/05/2020,,,-1,2,FALSE,3,3,113,17,17,MANUAL_POSSIBLY,7.263333333,11.56866667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOE-SYG-2c9a1216-2,JOE-SYG-2c9a1216,O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)c2ccncc21,,Joe HillCousins,FALSE,FALSE,FALSE,FALSE,FALSE,Building on covalent binding fragment Mpro-x0755. Attempt to fill pocket that extends out towards Glu166 by eye,,,x0755,,,,,,,FALSE,FALSE,2.758099397,0.1734573,2,,15/05/2020,,,-1,2,FALSE,3,3,113,17,17,MANUAL_POSSIBLY,7.263333333,11.56866667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOE-SYG-2c9a1216-3,JOE-SYG-2c9a1216,O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)C2(CCOC2)C1,,Joe HillCousins,FALSE,FALSE,FALSE,FALSE,FALSE,Building on covalent binding fragment Mpro-x0755. Attempt to fill pocket that extends out towards Glu166 by eye,,,x0755,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.912341659,0.2350996,2,,15/05/2020,,,-1,2,FALSE,3,3,113,17,17,MANUAL_POSSIBLY,7.263333333,11.56866667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-1,JAG-UCB-a3ef7265,Cc1noc(C)c1CS(=O)(=O)Cc1cccc(Cl)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,,TRUE,TRUE,2.28186847,0,0,,15/05/2020,17/05/2020,01/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-2,JAG-UCB-a3ef7265,Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.488500964,0,0,,15/05/2020,17/05/2020,30/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-3,JAG-UCB-a3ef7265,O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,TRUE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,x10338,x10338,,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.892518999,0,0,,15/05/2020,17/05/2020,,-1,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-4,JAG-UCB-a3ef7265,Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)n1C,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.445572612,0.053157076,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-5,JAG-UCB-a3ef7265,Cc1c(NC(=O)Cc2cccc(Cl)c2F)cnn1C,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.185677642,0.053318538,0,,15/05/2020,17/05/2020,,-1,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-6,JAG-UCB-a3ef7265,Cc1cc(C)cc(CS(=O)(=O)N[C@@]23COC[C@@H]2C3)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,,FALSE,FALSE,3.781078954,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-7,JAG-UCB-a3ef7265,Cc1cc2c(cc1C)[C@H](C(=O)Nc1cccnc1)CO2,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.727766235,0.15782484,1,,15/05/2020,17/05/2020,,-1,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-8,JAG-UCB-a3ef7265,COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.362948074,0,0,,15/05/2020,17/05/2020,01/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-9,JAG-UCB-a3ef7265,Cc1noc(C)c1NC(=O)Cc1cccc(Cl)c1Cl,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.153248352,0.053735416,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-10,JAG-UCB-a3ef7265,Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.153360349,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-11,JAG-UCB-a3ef7265,Cn1nnnc1NC(=O)Cc1csc(C(C)(C)C)n1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.699433855,0,0,,15/05/2020,17/05/2020,01/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-12,JAG-UCB-a3ef7265,Cc1cc(C)cc(NC(=O)Cn2cncc2C)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.179515734,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-13,JAG-UCB-a3ef7265,Cc1cc(C)cc(NC(=O)Cc2cnn(C)c2C)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.134476162,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-14,JAG-UCB-a3ef7265,Cc1cccc(NC(=O)Cn2cncc2C)n1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.321518505,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-15,JAG-UCB-a3ef7265,Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.216623426,0.053121872,0,,15/05/2020,17/05/2020,30/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-16,JAG-UCB-a3ef7265,Cc1ccc(C)c(N(C)C(=O)Cc2cnn(C)c2C)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.391902975,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-17,JAG-UCB-a3ef7265,Cn1cnnc1NC(=O)Cc1cccc(Cl)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag. JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.254474274,0,0,,15/05/2020,17/05/2020,30/06/2020,3,2,FALSE,148,25,969,396,396,MANUAL_POSSIBLY,143.574,37.27700661,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-18,JAG-UCB-a3ef7265,Cc1cc(C)cc(CC(=O)Nc2nncn2C)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,TRUE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,x11346,x11346,x11346,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.376108964,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-19,JAG-UCB-a3ef7265,Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.795868742,0,0,,15/05/2020,17/05/2020,01/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-20,JAG-UCB-a3ef7265,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,TRUE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,x10324,x10324,x10324,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,3.179116538,0,0,,15/05/2020,,10/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-21,JAG-UCB-a3ef7265,Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,,TRUE,TRUE,2.993592008,0,0,,15/05/2020,17/05/2020,,-1,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-22,JAG-UCB-a3ef7265,Cc1cc(NC(=O)Cn2cncc2C)cc(C)c1Cl,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.320592435,0.05473007,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-23,JAG-UCB-a3ef7265,CCc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)n1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,TRUE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,x10995,x10995,x10995,Aminopyridine-like,7K0F,3-aminopyridine-like,TRUE,TRUE,2.338772285,0,0,,15/05/2020,17/05/2020,01/06/2020,3,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-a3ef7265-24,JAG-UCB-a3ef7265,Cc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"pharmacophore search of Enamine based on amino-pyridine hits. submitted by Matt Robinson, on behalf of Jag",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.195061999,0,0,,15/05/2020,17/05/2020,,-1,2,FALSE,148,25,107,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-302da050-2,JOK-SYG-302da050,NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,Merge of covalent 770 and non-covalent 104.,,,"x0104,x0770",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.741610259,0.25323504,3,,15/05/2020,,,-1,2,FALSE,10,1,45,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-1,THO-SYG-cc9e9a11,Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.109168628,0.14092013,1,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-2,THO-SYG-cc9e9a11,Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.018108545,0.10495829,0,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-3,THO-SYG-cc9e9a11,Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.365145182,0.18845329,2,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-4,THO-SYG-cc9e9a11,Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.289251236,0.16025136,2,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-5,THO-SYG-cc9e9a11,O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.263353449,0.15063938,1,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-6,THO-SYG-cc9e9a11,O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.180005551,0.11011781,1,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-7,THO-SYG-cc9e9a11,N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.504307027,0.18146418,2,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-cc9e9a11-8,THO-SYG-cc9e9a11,N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on fragment 107, a Ph ring added to fill the lipophilic pocket and another Py ring for interaction with His41.",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.434361182,0.16176733,2,,15/05/2020,,,-1,2,FALSE,30,8,118,21,21,MANUAL_POSSIBLY,9.136811594,10.76586232,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-b7365cd7-1,JOK-SYG-b7365cd7,CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,Merge of covalent 1382 and non-covalent 104.,,,"x0104,x1382",,,,,,,FALSE,FALSE,3.050001086,0.3256529,3,,15/05/2020,,,-1,2,FALSE,10,1,46,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-1,MAT-POS-590ac91e,CO[C@H](C)C(=O)Nc1cnccc1C,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used. matched pairs on the amino pyridine hits, submitted by Matt on Eric's behalf. no fragments specified",,,,,,,,,,TRUE,TRUE,2.478550458,0,0,,15/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,693,278,278,MANUAL_POSSIBLY,98.01477612,31.18743433,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-2,MAT-POS-590ac91e,CO[C@@H](C)C(=O)Nc1cnccc1C,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,2.478550458,0,0,,15/05/2020,17/05/2020,08/07/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-3,MAT-POS-590ac91e,Cc1ccncc1NC(=O)[C@@]12COC[C@@H]1C2,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,3.676229076,0,0,,15/05/2020,17/05/2020,24/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-4,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C12CC(CO1)C2,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,3.832374828,0,0,,15/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-5,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C(C)CC1CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10473,x10473,x10473,Aminopyridine-like,,,TRUE,TRUE,2.649969728,0,0,,15/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-6,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CC1(CO)CC1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.436307217,0.08737103,1,,15/05/2020,17/05/2020,,-1,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-7,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CC(O)C1CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,2.725752246,0.12350936,0,,15/05/2020,17/05/2020,08/07/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-8,MAT-POS-590ac91e,CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,3.102245597,0,0,,15/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-9,MAT-POS-590ac91e,COC1(CC(=O)Nc2cnccc2C)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.58300407,0,0,,15/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-10,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CCOC1CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,2.109176168,0,0,,15/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-11,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CC(C)C(C)C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",99,4.004364805,x0072,x10474,x10474,x10474,Aminopyridine-like,,,TRUE,TRUE,2.592251904,0,0,16/05/2020,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-12,MAT-POS-590ac91e,Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,3.002048469,0,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-13,MAT-POS-590ac91e,CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,Ugi,TRUE,TRUE,2.39207838,0,0,,16/05/2020,17/05/2020,30/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-14,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C(C#N)CC1CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,2.960161469,0.15511754,1,,16/05/2020,,,-1,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-15,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CC1(C#N)CCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.590672146,0.054717623,0,,16/05/2020,,,-1,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-16,MAT-POS-590ac91e,Cc1ccncc1NC(=O)[C@H](C)OC(F)F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",99.5,4.002176919,x0072,,,x11560,,,,TRUE,TRUE,2.906788219,0,0,16/05/2020,16/05/2020,17/05/2020,09/09/2020,4,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-17,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CCc1ccn[nH]1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x11560,x11560,,Aminopyridine-like,,,TRUE,TRUE,2.341226079,0.055061433,0,,16/05/2020,17/05/2020,30/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-18,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C1CC(C2CC2)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10559,x10559,x10559,Aminopyridine-like,,,TRUE,TRUE,2.232622392,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-19,MAT-POS-590ac91e,Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10626,x10626,x10626,Aminopyridine-like,,,TRUE,TRUE,3.152284027,0.19304076,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-20,MAT-POS-590ac91e,Cc1ccnc(C)c1NC(=O)C1CC2CC2C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,3.259298896,0.16373076,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-21,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C1CCC2(CC2)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10476,x10476,x10476,Aminopyridine-like,,,TRUE,TRUE,3.336787147,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-22,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C1CCC12CCC2,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10555,x10555,x10555,Aminopyridine-like,,,TRUE,TRUE,3.417449647,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-23,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CC1CC2CC2C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10575,x10575,x10575,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,3.106597424,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-24,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CC1CC2(CC2)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10801,x10801,x10801,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.863147067,0.05467608,0,,16/05/2020,17/05/2020,30/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-25,MAT-POS-590ac91e,Cc1ccncc1NC(=O)CC12CCCC1C2,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10478,x10478,x10478,Aminopyridine-like,,,TRUE,TRUE,3.402859905,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-26,MAT-POS-590ac91e,Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,2.714846849,0.114747815,1,,16/05/2020,17/05/2020,,-1,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-27,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C1(C#N)CCOC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10610,x10610,x10610,Aminopyridine-like,,,TRUE,TRUE,3.251107153,0,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-28,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C1C2CCOCC21,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,3.427455141,0,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-29,MAT-POS-590ac91e,Cc1ccncc1NC(=O)C12CCC(CO1)C2,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,,TRUE,TRUE,4.566002992,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-30,MAT-POS-590ac91e,O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccc(F)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.711641483,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-31,MAT-POS-590ac91e,O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2cc(F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.719570714,0,0,,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-32,MAT-POS-590ac91e,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",99.5,4.002176919,x0072,x10355,x10355,x10355,Quinolone,,quinolones,TRUE,TRUE,2.028483336,0,0,16/05/2020,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-33,MAT-POS-590ac91e,CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(F)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.840342519,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-34,MAT-POS-590ac91e,CN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.848065796,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-35,MAT-POS-590ac91e,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.854248014,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-36,MAT-POS-590ac91e,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3cc(F)ccc13)C2,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.86197129,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-37,MAT-POS-590ac91e,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2cc(F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.167894585,0,0,,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-38,MAT-POS-590ac91e,COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",99.5,4.002176919,x0072,,,,,,quinolones,TRUE,TRUE,2.61502296,0,0,16/05/2020,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-39,MAT-POS-590ac91e,COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,x10525,x10525,x10525,Quinolone,,quinolones,TRUE,TRUE,2.607198061,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-40,MAT-POS-590ac91e,COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2cc(F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",33.7,4.472370099,x0072,,,,,,quinolones,TRUE,TRUE,2.565018304,0,0,16/05/2020,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-41,MAT-POS-590ac91e,COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",16.4,4.785156152,x0072,,,,,,quinolones,TRUE,TRUE,2.557193405,0,0,16/05/2020,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-42,MAT-POS-590ac91e,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.009482296,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-43,MAT-POS-590ac91e,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.149393573,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-44,MAT-POS-590ac91e,COc1ccccc1OC1CCCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.682424712,0,0,,16/05/2020,17/05/2020,21/07/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-45,MAT-POS-590ac91e,CCOc1ccccc1OC1CCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.709026009,0,0,,16/05/2020,17/05/2020,21/07/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-46,MAT-POS-590ac91e,CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4cc(F)ccc34)c2O1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",99.5,4.002176919,x0072,,,,,,quinolones,TRUE,TRUE,2.483546347,0,0,16/05/2020,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-47,MAT-POS-590ac91e,CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(F)cc34)c2O1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.476294002,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-48,MAT-POS-590ac91e,CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.713445101,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-49,MAT-POS-590ac91e,CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.720610068,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-50,MAT-POS-590ac91e,CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2cc(F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.897510532,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-51,MAT-POS-590ac91e,CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.851841769,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-52,MAT-POS-590ac91e,CCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.965348144,0,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-53,MAT-POS-590ac91e,CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)c2O1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.466399068,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-54,MAT-POS-590ac91e,COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.677068085,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-55,MAT-POS-590ac91e,CCCN(CC1COc2ccccc2O1)C(=O)c1cc(=O)[nH]c2ccc(Cl)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.880569846,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-56,MAT-POS-590ac91e,O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.133122145,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-57,MAT-POS-590ac91e,O=C(c1cc(=O)[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.14037449,0,0,,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-58,MAT-POS-590ac91e,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.12322721,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-59,MAT-POS-590ac91e,N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.314528107,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-60,MAT-POS-590ac91e,N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.321363651,0,0,,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-61,MAT-POS-590ac91e,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3cc(F)ccc23)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",100,4,x0072,,,,,,quinolones,TRUE,TRUE,2.37980556,0,0,16/05/2020,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-62,MAT-POS-590ac91e,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.372970017,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-63,MAT-POS-590ac91e,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)c(C)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",99.5,4.002176919,x0072,,,,,,quinolones,TRUE,TRUE,2.306399052,0,0,16/05/2020,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-64,MAT-POS-590ac91e,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)c(C)c1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.299484026,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-65,MAT-POS-590ac91e,COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.190439513,0,0,,16/05/2020,17/05/2020,10/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-66,MAT-POS-590ac91e,Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(Cl)cc34)CC2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.163682274,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-67,MAT-POS-590ac91e,O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.184970736,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-68,MAT-POS-590ac91e,O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.243744362,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-69,MAT-POS-590ac91e,O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.237182274,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-590ac91e-70,MAT-POS-590ac91e,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,"Enamine REAL analogs of IC50 amino-pyridine hits as well as the MAT-POS-916a2c5a-2 and MAT-POS-916a2c5a-3 Submission is on behalf of Matt and Bruce Lefker who did the by-eye picking of Matt's high throughput search no fragments used",,,x0072,,,,,,quinolones,TRUE,TRUE,2.240752604,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,862,71,241,37,37,DOCKING,18.195,13.12075,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-5b47150d-2,ERI-UCB-5b47150d,CO[C@H](C)C(=O)N(C)c1cnccc1C,,Eric Jnoff,FALSE,TRUE,TRUE,FALSE,FALSE,"matched pairs on the amino pyridine hits, submitted by Matt on Eric's behalf. no fragments specified",,,x0072,,,,,,,TRUE,TRUE,2.98220119,0.123597085,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,117,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-5b47150d-3,ERI-UCB-5b47150d,CC(C(=O)N(C)c1cnccc1C)=C1CC1,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,"matched pairs on the amino pyridine hits, submitted by Matt on Eric's behalf. no fragments specified",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.980060461,0.054963134,0,,16/05/2020,17/05/2020,,-1,2,FALSE,117,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-5b47150d-4,ERI-UCB-5b47150d,CC(C(=O)Nc1cnccc1C)=C1CC1,,Eric Jnoff,FALSE,TRUE,TRUE,FALSE,FALSE,"matched pairs on the amino pyridine hits, submitted by Matt on Eric's behalf. no fragments specified",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.638317359,0,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,117,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-5b47150d-5,ERI-UCB-5b47150d,Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF,,Eric Jnoff,FALSE,TRUE,TRUE,FALSE,FALSE,"matched pairs on the amino pyridine hits, submitted by Matt on Eric's behalf. no fragments specified",,,x0072,,,,,,,TRUE,TRUE,3.657860073,0.16517112,0,,16/05/2020,17/05/2020,24/06/2020,3,2,FALSE,117,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-5b47150d-6,ERI-UCB-5b47150d,Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF,,Eric Jnoff,FALSE,TRUE,TRUE,FALSE,TRUE,"matched pairs on the amino pyridine hits, submitted by Matt on Eric's behalf. no fragments specified",,,x0072,x11339,x11339,x11339,Aminopyridine-like,,,TRUE,TRUE,3.238975735,0,0,,16/05/2020,17/05/2020,16/06/2020,3,2,FALSE,117,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-9b01dc72-1,JOH-UNI-9b01dc72,Cc1oncc1C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Related to other analogues but made in our lab Rather than choosing the first fragment (of no relevance to this; otherwise, we cannot submit) is it possible to have ""no fragment"" as an option please?",,,x0072,,,,,,,FALSE,FALSE,3.015438401,0.08142481,1,,16/05/2020,,,-1,2,FALSE,251,1,200,35,35,MANUAL_POSSIBLY,16.77871795,10.42936154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-1,THO-SYG-f9b2970d,CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,3-aminopyridine-like,FALSE,FALSE,2.883215921,0.32128212,2,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-2,THO-SYG-f9b2970d,CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,3-aminopyridine-like,FALSE,FALSE,2.948102459,0.30695125,2,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-3,THO-SYG-f9b2970d,CC(=O)N(C[C@H]1CN(C(C)C)CCN1C(=O)CCl)c1cccnc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.21742119,0.40698484,3,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-4,THO-SYG-f9b2970d,CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.280937274,0.40697244,3,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-5,THO-SYG-f9b2970d,CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,3-aminopyridine-like,FALSE,FALSE,3.336213188,0.6463139,,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-6,THO-SYG-f9b2970d,CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,3-aminopyridine-like,FALSE,FALSE,3.357633562,0.4494025,3,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-7,THO-SYG-f9b2970d,CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,,FALSE,FALSE,3.602864909,0.3766629,3,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-f9b2970d-8,THO-SYG-f9b2970d,CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Modified warhead 1425 + frag 107 (interaction with His163 + interaction with Glu166 backbone NH).,,,"x0107,x1425",,,,,,,FALSE,FALSE,3.670709241,0.70143443,,,16/05/2020,,,-1,2,FALSE,30,8,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-1,BAR-COM-0f94fc3d,CN(C(=O)c1ccc(Cl)c(NC(=O)Cn2cc(Br)ccc2=O)c1)c1ccccc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.16587005,0.08533673,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-2,BAR-COM-0f94fc3d,Cn1cncc1C1NC(=O)N(c2cc(F)cc(N3CCOCC3)c2)C1=O,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.315891604,0.124145046,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-3,BAR-COM-0f94fc3d,COCC(NC(=O)CC1C(=O)Nc2ccc(F)cc21)c1cccc(Br)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10862,x10862,x10862,Moonshot - other active site,,,TRUE,TRUE,3.215462923,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-4,BAR-COM-0f94fc3d,Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.254815336,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-5,BAR-COM-0f94fc3d,CCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,3.106065786,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-6,BAR-COM-0f94fc3d,Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(=O)CC(F)(F)F)C2,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,FALSE,FALSE,2.467708731,0.055808008,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-7,BAR-COM-0f94fc3d,Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,3.213463523,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-8,BAR-COM-0f94fc3d,O=C(NC1CCOc2ccc(F)cc21)Nn1cnc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.92113082,0.12519509,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-9,BAR-COM-0f94fc3d,O=C(Nc1cnccc1C(F)(F)F)N1CC(O)CC1c1ccc(F)c(F)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,FALSE,FALSE,3.318231899,0.19899318,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-10,BAR-COM-0f94fc3d,CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.290995467,0.055011947,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-11,BAR-COM-0f94fc3d,Cc1ccncc1CC(=O)NCc1ccc2c(c1)CN(C(=O)C(C)(C)F)C2,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,FALSE,FALSE,2.640157962,0.14633997,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-12,BAR-COM-0f94fc3d,O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.239929005,0.0538438,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-13,BAR-COM-0f94fc3d,Cc1ccc(O)cc1NC(=O)C(C)(C)c1cccc(F)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.09681771,0.054596208,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-14,BAR-COM-0f94fc3d,Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.237844697,0.05471888,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-15,BAR-COM-0f94fc3d,O=C(Cn1ccc2ccc(F)cc21)Nc1cncc(Cl)c1Cl,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.331482662,0.08860007,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-16,BAR-COM-0f94fc3d,Cc1ccnn1CC(=O)NC(C#N)c1ccc(Cl)c(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.895844304,0.15562145,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-17,BAR-COM-0f94fc3d,COc1ccc2c(c1)C(C(=O)Nc1c(F)ccnc1F)CCC2,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.954073613,0.12412985,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-18,BAR-COM-0f94fc3d,Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10733,x10733,x10733,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.129272851,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-19,BAR-COM-0f94fc3d,COc1cccc(C(O)C(=O)Nc2cnccc2C)c1,,Bart Lenselink,FALSE,TRUE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.465583152,0.123661764,0,,16/05/2020,30/05/2020,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-20,BAR-COM-0f94fc3d,Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.406539643,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-21,BAR-COM-0f94fc3d,Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(C)C(=O)NC(C)(C)C)C2,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,FALSE,FALSE,2.8782703,0.25141117,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-22,BAR-COM-0f94fc3d,O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.571688866,0.0550504,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-23,BAR-COM-0f94fc3d,COc1ccncc1NC(=O)C(O)c1cccc(Br)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10834,x10834,x10834,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.579972163,0.123326175,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-24,BAR-COM-0f94fc3d,O=C(Nn1cnc2ccccc21)C(F)(F)c1cccc(Cl)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.534152389,0.054483425,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-25,BAR-COM-0f94fc3d,Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10787,x10787,x10787,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.448903685,0.085472725,1,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-26,BAR-COM-0f94fc3d,Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cnccc1Cl,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.351854297,0.054759793,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-27,BAR-COM-0f94fc3d,O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.231369774,0.054085787,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-28,BAR-COM-0f94fc3d,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.254699181,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-29,BAR-COM-0f94fc3d,O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.954189501,0.12535086,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-30,BAR-COM-0f94fc3d,CCC(OC)C(=O)N1Cc2ccc(CNC(=O)c3cnccc3C)cc2C1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,FALSE,FALSE,2.896562636,0.12533057,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-31,BAR-COM-0f94fc3d,O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.680033022,0.1240442,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-32,BAR-COM-0f94fc3d,N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.319520714,0.05474625,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-33,BAR-COM-0f94fc3d,Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.216608928,0.05506306,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-34,BAR-COM-0f94fc3d,COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.14121126,0.053074185,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-35,BAR-COM-0f94fc3d,Cc1ncncc1NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.706164875,0.054693528,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-36,BAR-COM-0f94fc3d,CC(=O)NC(C(=O)Nc1cncnc1N(C)C)c1cccc(Br)c1,,Bart Lenselink,FALSE,TRUE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,Ugi,TRUE,TRUE,2.922512798,0.124378145,0,,16/05/2020,30/05/2020,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-37,BAR-COM-0f94fc3d,O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.021614136,0.1243524,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-38,BAR-COM-0f94fc3d,CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10888,x10888,x10888,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.87935067,0.12412658,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-39,BAR-COM-0f94fc3d,COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.271571039,0.053322304,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-40,BAR-COM-0f94fc3d,O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cnccc1-c1ccccc1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.235127325,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-41,BAR-COM-0f94fc3d,Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21,,Bart Lenselink,FALSE,TRUE,TRUE,TRUE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10679,x10679,x10679,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.118535159,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-42,BAR-COM-0f94fc3d,O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.133201243,0.08966191,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-43,BAR-COM-0f94fc3d,COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.885414139,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-44,BAR-COM-0f94fc3d,COc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.241536544,0.054028396,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-45,BAR-COM-0f94fc3d,COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.521403509,0.05475507,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-46,BAR-COM-0f94fc3d,Cc1ccnc(C)c1NC(=O)C(C)c1ccc(F)c(F)c1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.678703776,0.123893715,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-47,BAR-COM-0f94fc3d,Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.194664672,0.0880794,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-48,BAR-COM-0f94fc3d,Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,,Bart Lenselink,FALSE,TRUE,TRUE,TRUE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",59.9,4.222573178,x0072,x10638,x10638,x10638,Aminopyridine-like,,Ugi,TRUE,TRUE,2.188384507,0,0,16/05/2020,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-49,BAR-COM-0f94fc3d,CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.264973598,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-50,BAR-COM-0f94fc3d,COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.85322423,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-51,BAR-COM-0f94fc3d,CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.240833034,0,0,,16/05/2020,30/05/2020,08/07/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-52,BAR-COM-0f94fc3d,CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.36698285,0.08396868,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-53,BAR-COM-0f94fc3d,CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.810215474,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-54,BAR-COM-0f94fc3d,COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.157769144,0.09017319,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-55,BAR-COM-0f94fc3d,Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.555345416,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-56,BAR-COM-0f94fc3d,Cc1ccnc(CNC(=O)NC(c2cccc(F)c2)c2cccc(Cl)c2)c1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,,TRUE,TRUE,2.622903958,0.1596834,1,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-57,BAR-COM-0f94fc3d,CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.206892588,0.054647997,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-58,BAR-COM-0f94fc3d,COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10856,x10856,x10856,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.667759954,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-59,BAR-COM-0f94fc3d,CC(=O)Nc1ccncc1NC(=O)C1Cc2ccc(F)cc21,,Bart Lenselink,FALSE,TRUE,TRUE,FALSE,TRUE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,x10645,x10645,x10645,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.779465138,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-0f94fc3d-60,BAR-COM-0f94fc3d,COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Similar approach as previously: https://docs. google. com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive. google. com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0. 5 and docking _score <-7. 5 was used (SPLIF. sdf. gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2. sdf. gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1. sdf. gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i. e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx.",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.195345335,0.053455673,0,,16/05/2020,,,-1,2,FALSE,169,60,2390,329,329,DOCKING,11.73498103,16.67806791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-828c7b64-1,HOL-KAN-828c7b64,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cc(CF)c(-c2ccccc2)c(F)c1F,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"From CADD based on ML300, 17a. no fragments used",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.88084369,0.27707887,3,,16/05/2020,,,-1,2,FALSE,12,1,49,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-8640f307-1,FRA-DIA-8640f307,CC(=O)NCCc1c[nH]c2c(C(CN(Cc3cc(C)on3)C(=O)NC3CC3)c3nnc(C)s3)cc(F)cc12,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"A few merges that would populate all four subsites (S1, S1', S2, S3). x0397 reaches from S1 to S1', and its N-methyl group points towards S2 (aromatic wheel) and S3. x0395 sits one C-C away from that N-methyl group; one half sits in S1', the other (non-aromatic) half in S2. Finally, replace that non-aromatic half with x0104, which reaches from S2 to S3. Try the nitrile and fluoro that poke into the H61/M165 hole for various hits - and toss in a chloro for good measure Why this might not work: H61, C145 and M165 move quite a lot for x0397, away from how they are for the aromatic hole. And probably a bitch to synthesise",,,"x0104,x0305,x0395,x0397",,,,,,,FALSE,FALSE,3.73862466,0.50464714,5,,16/05/2020,,,-1,2,FALSE,18,3,634,117,117,MANUAL,6.913563218,9.90414023,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-8640f307-2,FRA-DIA-8640f307,CC(=O)NCCc1c[nH]c2c(C(CN(Cc3cc(C)on3)C(=O)NC3CC3)c3nnc(C)s3)cc(C#N)cc12,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"A few merges that would populate all four subsites (S1, S1', S2, S3). x0397 reaches from S1 to S1', and its N-methyl group points towards S2 (aromatic wheel) and S3. x0395 sits one C-C away from that N-methyl group; one half sits in S1', the other (non-aromatic) half in S2. Finally, replace that non-aromatic half with x0104, which reaches from S2 to S3. Try the nitrile and fluoro that poke into the H61/M165 hole for various hits - and toss in a chloro for good measure Why this might not work: H61, C145 and M165 move quite a lot for x0397, away from how they are for the aromatic hole. And probably a bitch to synthesise",,,"x0104,x0305,x0395,x0397",,,,,,,FALSE,FALSE,3.834511532,0.5171828,7,,16/05/2020,,,-1,2,FALSE,18,3,634,117,117,MANUAL,6.913563218,9.90414023,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-8640f307-3,FRA-DIA-8640f307,CC(=O)NCCc1c[nH]c2c(C(CN(Cc3cc(C)on3)C(=O)NC3CC3)c3nnc(C)s3)cc(Cl)cc12,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"A few merges that would populate all four subsites (S1, S1', S2, S3). x0397 reaches from S1 to S1', and its N-methyl group points towards S2 (aromatic wheel) and S3. x0395 sits one C-C away from that N-methyl group; one half sits in S1', the other (non-aromatic) half in S2. Finally, replace that non-aromatic half with x0104, which reaches from S2 to S3. Try the nitrile and fluoro that poke into the H61/M165 hole for various hits - and toss in a chloro for good measure Why this might not work: H61, C145 and M165 move quite a lot for x0397, away from how they are for the aromatic hole. And probably a bitch to synthesise",,,"x0104,x0305,x0395,x0397",,,,,,,FALSE,FALSE,3.733894969,0.51904774,7,,16/05/2020,,,-1,2,FALSE,18,3,634,117,117,MANUAL,6.913563218,9.90414023,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-18591e8f-1,JOK-SYG-18591e8f,CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,From fragment 770 pick our interaction with Asp 187.,,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.012435798,0.08377208,1,,16/05/2020,,,-1,2,FALSE,10,1,54,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-ac99ed27-1,JOK-SYG-ac99ed27,CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,Merge covalent 1382 and non-covalent 195.,,,"x0195,x1382",,,,,,,FALSE,FALSE,3.427114716,0.4854185,4,,16/05/2020,,,-1,2,FALSE,10,1,43,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-3f9ae552-1,FRA-DIA-3f9ae552,Cc1cc(CN(CC(=O)N2CCN(C)c3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"A merge that populates all subsites (S1,S1',S2,S3) x0397 reaches from S1 to S1', the N-methyl group points to S2 and S3. x1093 reaches from S1 to S2 - use the S2 half, which grows straight off the N-methyl carbon of x0397. x0946 lines up its benzene ring with the x1093 piperazine ring, and from there puts its sulfonamide group into S3. Two more speculative variations: change the double-ring with the indole of x0104, but keep the sulfonamide of x0946; and try both the nitrile and fluoro for the H61/M165 pocket Not clear if the conformational changes of x0397 will accommodate all the other S2/S3 things",,,"x0104,x0397,x0946,x1093",,,,,,,FALSE,FALSE,2.854046707,0.2535496,2,,16/05/2020,,,-1,2,FALSE,18,3,615,110,110,MANUAL,9.704449541,11.07232018,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-3f9ae552-2,FRA-DIA-3f9ae552,Cc1cc(CN(CC(=O)c2cc(F)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"A merge that populates all subsites (S1,S1',S2,S3) x0397 reaches from S1 to S1', the N-methyl group points to S2 and S3. x1093 reaches from S1 to S2 - use the S2 half, which grows straight off the N-methyl carbon of x0397. x0946 lines up its benzene ring with the x1093 piperazine ring, and from there puts its sulfonamide group into S3. Two more speculative variations: change the double-ring with the indole of x0104, but keep the sulfonamide of x0946; and try both the nitrile and fluoro for the H61/M165 pocket Not clear if the conformational changes of x0397 will accommodate all the other S2/S3 things",,,"x0104,x0397,x0946,x1093",,,,,,,FALSE,FALSE,3.33347945,0.8260081,,,16/05/2020,,,-1,2,FALSE,18,3,615,110,110,MANUAL,9.704449541,11.07232018,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-3f9ae552-3,FRA-DIA-3f9ae552,Cc1cc(CN(CC(=O)c2cc(C#N)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"A merge that populates all subsites (S1,S1',S2,S3) x0397 reaches from S1 to S1', the N-methyl group points to S2 and S3. x1093 reaches from S1 to S2 - use the S2 half, which grows straight off the N-methyl carbon of x0397. x0946 lines up its benzene ring with the x1093 piperazine ring, and from there puts its sulfonamide group into S3. Two more speculative variations: change the double-ring with the indole of x0104, but keep the sulfonamide of x0946; and try both the nitrile and fluoro for the H61/M165 pocket Not clear if the conformational changes of x0397 will accommodate all the other S2/S3 things",,,"x0104,x0397,x0946,x1093",,,,,,,FALSE,FALSE,3.420544784,0.82653856,,,16/05/2020,,,-1,2,FALSE,18,3,615,110,110,MANUAL,9.704449541,11.07232018,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-ec872bc6-1,KTA-UNK-ec872bc6,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,Chromone based structure.,,,x0072,,,,,,,TRUE,TRUE,2.753171862,0,0,,16/05/2020,,,-1,2,FALSE,12,7,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-ec872bc6-2,KTA-UNK-ec872bc6,O=c1c(-c2ccccc2)coc2ccccc12,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,Chromone based structure.,,,x0072,,,,,,,TRUE,TRUE,1.69116012,0,0,,16/05/2020,,,-1,2,FALSE,12,7,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-ec872bc6-3,KTA-UNK-ec872bc6,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,Chromone based structure.,,,x0072,,,,,,,TRUE,TRUE,2.071328431,0,0,,16/05/2020,,,-1,2,FALSE,12,7,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-ec872bc6-4,KTA-UNK-ec872bc6,Oc1ccc(C2COc3cc(O)ccc3C2)cc1,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,Chromone based structure.,,,x0072,,,,,,,TRUE,TRUE,2.650684473,0,0,,16/05/2020,,,-1,2,FALSE,12,7,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-ec872bc6-5,KTA-UNK-ec872bc6,O=c1c(-c2cccnc2)coc2ccccc12,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,Chromone based structure.,,,x0072,,,,,,,TRUE,TRUE,1.953716428,0.05285897,0,,16/05/2020,,,-1,2,FALSE,12,7,27,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KTA-UNK-ec872bc6-6,KTA-UNK-ec872bc6,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,,K Takahashi,FALSE,FALSE,FALSE,FALSE,FALSE,"Chromone based structure. This batch is the top 100 hits selected from the ChemSelleck library L3800 of FDA approved and passed phase 1 clinical trials molecules which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers The SD file of 3D docked molecules is also available",,,,,,,,,,TRUE,TRUE,2.296603707,0,0,,16/05/2020,,,-1,2,FALSE,12,7,1241,495,495,MANUAL_POSSIBLY,178.914,42.42031145,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-12d22e85-1,KEI-TRE-12d22e85,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,,,,,,,,TRUE,TRUE,3.010937809,0,0,,16/05/2020,,,-1,2,FALSE,125,2,2733,1087,,MANUAL_POSSIBLY,400.5211278,71.34016692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-4a4263a1-1,DAV-UNK-4a4263a1,NC(N)N/C=C/NC1CC(C(=O)Nc2ccc(O)cc2)CCN1C(=O)CCl,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed by eye with iterative docking at high extensiveness, extension of x1458_0.",,,x1458,,,,,,,FALSE,FALSE,3.969833545,1,,,16/05/2020,,,-1,2,FALSE,16,1,85,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-2,KEI-TRE-fa9ada3e,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,2.735917345,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-3,KEI-TRE-fa9ada3e,COc1ccccc1OCC(O)CO,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,2.100741053,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-4,KEI-TRE-fa9ada3e,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,2.943716574,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-6,KEI-TRE-fa9ada3e,CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,Ugi,TRUE,TRUE,4.140378003,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-7,KEI-TRE-fa9ada3e,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR. This batch is the top approximately 50 hits selected from the ChemSelleck Antiviral compound set (L7000) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers SD file available on request",,,,,,,,,,TRUE,TRUE,3.101396884,0,0,,16/05/2020,,,-1,2,FALSE,125,21,2829,1132,,MANUAL_POSSIBLY,416.4814647,73.44177631,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-8,KEI-TRE-fa9ada3e,CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,FALSE,FALSE,2.707757236,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-9,KEI-TRE-fa9ada3e,N=C(N=C(N)N)N1CCOCC1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,2.844019883,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-10,KEI-TRE-fa9ada3e,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,4.03921685,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-12,KEI-TRE-fa9ada3e,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR. This batch is the top approximately 50 hits selected from the ChemSelleck Antiviral compound set (L7000) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers SD file available on request",,,,,,,,,,TRUE,TRUE,3.758279173,0,0,,16/05/2020,,,-1,2,FALSE,125,21,2829,1132,,MANUAL_POSSIBLY,416.4814647,73.44177631,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-13,KEI-TRE-fa9ada3e,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR. This batch is the top 100 hits selected from the ChemSelleck library L3800 of FDA approved and passed phase 1 clinical trials molecules which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers The SD file of 3D docked molecules is also available",,,,,,,,,,TRUE,TRUE,2.885575426,0,0,,16/05/2020,,,-1,2,FALSE,125,21,2937,1177,,MANUAL_POSSIBLY,433.514,75.62804305,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-14,KEI-TRE-fa9ada3e,CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,4.473473812,0.17917596,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-15,KEI-TRE-fa9ada3e,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,3.752324446,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-16,KEI-TRE-fa9ada3e,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,2.871038665,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-17,KEI-TRE-fa9ada3e,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR. This batch is the top approximately 50 hits selected from the ChemSelleck Antiviral compound set (L7000) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers SD file available on request",,,,,,,,,,TRUE,TRUE,3.868770869,0,0,,16/05/2020,,,-1,2,FALSE,125,21,2829,1132,,MANUAL_POSSIBLY,416.4814647,73.44177631,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-18,KEI-TRE-fa9ada3e,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,2.682510237,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-19,KEI-TRE-fa9ada3e,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,3.970672925,0,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-fa9ada3e-20,KEI-TRE-fa9ada3e,CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"A subset of known drug molecules (including some human protease inhibitors) were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. None of these drugs were selected on the basis of the fragments they contain An sdf of the docked structures is available. The drug names are: FORMOTEROL LEVALBUTEROL GUAIFENESIN DIPROPHYLLINE UMIFENOVIR BOCEPREVIR ELVITEGRAVIR LOVIRIDE MOROXYDINE NELFINAVIR NITAZOXANIDE OSELTAMIVIR PENCICLOVIR PERAMIVIR PODOPHYLLOTOXIN RALTEGRAVIR RIBAVIRIN RILPIVIRINE DARUNAVIR TIPRANAVIR",,,x0072,,,,,,,TRUE,TRUE,3.788698437,0.10986123,0,,16/05/2020,,,-1,2,FALSE,125,21,875,115,115,DOCKING,23.09954646,15.02968142,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-445f63e5-1,NAU-LAT-445f63e5,O=S(=O)(CCc1ccccc1)Nc1cccnc1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Bioisosteric replacements/growing on early successful fragments TRY-UNI-714a760b-6 and JAG-UCB-cedd89ab-8,,,x0434,,,,,,,TRUE,TRUE,1.851866314,0,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,172,7,107,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-445f63e5-2,NAU-LAT-445f63e5,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Bioisosteric replacements/growing on early successful fragments TRY-UNI-714a760b-6 and JAG-UCB-cedd89ab-8,,,x0434,,,,,,,TRUE,TRUE,1.896287824,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,172,7,107,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-445f63e5-3,NAU-LAT-445f63e5,O=S(=O)(Cc1noc(C2CC2)n1)Nc1cccnc1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Bioisosteric replacements/growing on early successful fragments TRY-UNI-714a760b-6 and JAG-UCB-cedd89ab-8,,,x0434,,,,,,,TRUE,TRUE,2.498984841,0.08244809,1,,16/05/2020,30/05/2020,21/07/2020,3,2,FALSE,172,7,107,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-445f63e5-4,NAU-LAT-445f63e5,N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,Bioisosteric replacements/growing on early successful fragments TRY-UNI-714a760b-6 and JAG-UCB-cedd89ab-8,,,x0434,,,,,,,TRUE,TRUE,2.140720738,0.08210695,0,,16/05/2020,30/05/2020,,-1,2,FALSE,172,7,107,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-445f63e5-5,NAU-LAT-445f63e5,O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCCC1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Bioisosteric replacements/growing on early successful fragments TRY-UNI-714a760b-6 and JAG-UCB-cedd89ab-8,,,x0434,,,,,,,TRUE,TRUE,2.11038129,0.054468155,0,,16/05/2020,30/05/2020,24/06/2020,3,2,FALSE,172,7,107,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-445f63e5-6,NAU-LAT-445f63e5,O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,TRUE,Bioisosteric replacements/growing on early successful fragments TRY-UNI-714a760b-6 and JAG-UCB-cedd89ab-8,,,x0434,x10800,x10800,x10800,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.316724162,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,172,7,107,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-445f63e5-7,NAU-LAT-445f63e5,O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Bioisosteric replacements/growing on early successful fragments TRY-UNI-714a760b-6 and JAG-UCB-cedd89ab-8,,,x0434,,,,,,,TRUE,TRUE,2.421364342,0,0,,16/05/2020,30/05/2020,30/06/2020,3,2,FALSE,172,7,107,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-26e9d03d-1,ARI-TAT-26e9d03d,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC12CCCC1CS(=O)(=O)N2)c1cccc(C(F)(F)F)c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020). Based on our work another group has also performed in silico free energy calculation to further prioritise the molecules (Potential Drug Candidates for SARS-CoV-2 Using Computational Screening and Enhanced Sampling Methods, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.838497765,0.82737786,,,16/05/2020,,,-1,2,FALSE,33,4,650,87,87,DOCKING,20.45888889,13.54583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-26e9d03d-2,ARI-TAT-26e9d03d,COc1ccc2c(OC3CC4C(=O)Nc5cc(C(F)(F)F)ccc5C(=O)C4C3)cc(-n3cccn3)nc2c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020). Based on our work another group has also performed in silico free energy calculation to further prioritise the molecules (Potential Drug Candidates for SARS-CoV-2 Using Computational Screening and Enhanced Sampling Methods, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.896612622,0.56694937,4,,16/05/2020,,,-1,2,FALSE,33,4,650,87,87,DOCKING,20.45888889,13.54583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-26e9d03d-3,ARI-TAT-26e9d03d,Cc1cccc(C)c1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC2CC(C1)n1c2cccc1=O,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020). Based on our work another group has also performed in silico free energy calculation to further prioritise the molecules (Potential Drug Candidates for SARS-CoV-2 Using Computational Screening and Enhanced Sampling Methods, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.414478491,0.71393037,,,16/05/2020,,,-1,2,FALSE,33,4,650,87,87,DOCKING,20.45888889,13.54583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-26e9d03d-4,ARI-TAT-26e9d03d,CC(C)(C)NC(=O)C1CC2CCCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1ccccc1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020). Based on our work another group has also performed in silico free energy calculation to further prioritise the molecules (Potential Drug Candidates for SARS-CoV-2 Using Computational Screening and Enhanced Sampling Methods, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.684721032,0.7258363,,,16/05/2020,,,-1,2,FALSE,33,4,650,87,87,DOCKING,20.45888889,13.54583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-47917554-1,HOL-KAN-47917554,O=C(Cn1nnc2ccccc21)N(Cc1csc(O)c1)c1cc(CF)c(-c2ccccc2)c(Cl)c1F,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,Based on CADD from ML-300 and compound 17a. no fragments used,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.1600418,0.4005191,5,,16/05/2020,,,-1,2,FALSE,12,1,62,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-1,ARI-TAT-5792557e,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.987056254,0.40376574,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-2,ARI-TAT-5792557e,COc1ccc2c(OC3CC4C(=O)NC5(CCCCCCCCCC(=O)N(C)C5)C(=O)N4C3)cc(-n3cccc3)nc2c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.942612353,0.98490155,,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-3,ARI-TAT-5792557e,COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)CC5CCCC(=O)N4C3)cc(-c3nc(C)no3)nc2c1C,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,Ugi,FALSE,FALSE,4.641641608,1,,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-4,ARI-TAT-5792557e,O=C(NC(Cc1ccccc1)C(=O)N1CCOCC1)C(c1ccccc1)c1ccc2ccccc2c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,2.900358092,0.2818618,1,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-5,ARI-TAT-5792557e,Cc1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CS(=O)(=O)c3ccccc32)c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.351497971,0.368308,3,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-6,ARI-TAT-5792557e,O=C(O)c1ccc(O)c(C(Cc2cccc(Cl)c2)c2ccc(OC3CCOC3)c(Cl)c2)c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.21967266,0.4096816,4,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-7,ARI-TAT-5792557e,COc1ccc2c(OC3CC4C(=O)N(C)CCCC/C=C\C5CC5C(=O)N4C3)cc(-c3ccccc3)nc2c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.350767935,0.5024172,3,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-8,ARI-TAT-5792557e,O=S(=O)(Nc1ccc2c(/C=C/c3ccc4ncccc4c3)cccc2c1)C(F)(F)F,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,2.455986431,0.16072206,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-9,ARI-TAT-5792557e,COc1ccc2c(OC3CC4C(=O)Nc5ccccc5C(=O)N4C3)cc(-n3cc(C)cn3)nc2c1Cl,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,Ugi,FALSE,FALSE,3.638418204,0.2785753,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-10,ARI-TAT-5792557e,COc1ccc2c(OC3CC4C(=O)NC5(C(=O)O)OCC5COCCCC(=O)N4C3)cc(-c3cccs3)nc2c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.794086549,1,,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-11,ARI-TAT-5792557e,CC1(C)Oc2ccc(S(=O)(=O)NC3Cc4cc(C(F)(F)F)cc(F)c4C3)cc2C(=O)N1CCc1ccccc1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.398585052,0.42631453,5,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-12,ARI-TAT-5792557e,Cc1ccc(NC(=O)c2cc(C#N)ncc2F)cc1-n1ccn2nc(-c3cccnc3)cc12,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,2.974494487,0.21502101,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-13,ARI-TAT-5792557e,Cc1ncc(C2C(C(=O)Nc3cc(Br)cs3)=C(C(=O)NS(=O)(=O)C3CC3)N=C(C3CC4CCN4C3)N2C)s1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.720123096,1,,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-14,ARI-TAT-5792557e,CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc2c(c1)CCCC2,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.516156666,0.31050232,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-15,ARI-TAT-5792557e,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCC1CCCCC1)C(=O)NC1c2ccccc2CC1O,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.309419013,0.44208544,3,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-16,ARI-TAT-5792557e,CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)CC(Cc1ccccc1)C(=O)NC1OCc2ccccc21,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,Ugi,FALSE,FALSE,3.921133815,0.5651932,5,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-17,ARI-TAT-5792557e,Cc1ccc(S(=O)(=O)N2CCC(CN3CCC(F)(F)CC3C(=O)NC3c4ccccc4CC3O)CC2C(=O)NC(C)(C)C)cc1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.328740023,0.5198084,4,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-18,ARI-TAT-5792557e,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.794470912,0.3453391,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-19,ARI-TAT-5792557e,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccncc1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.016883291,0.42169565,3,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-20,ARI-TAT-5792557e,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)CCCC2,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.069263717,0.3704214,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-21,ARI-TAT-5792557e,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCCC2,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.152630581,0.4468457,3,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-22,ARI-TAT-5792557e,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCCC2,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.410036012,0.28105828,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-23,ARI-TAT-5792557e,CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCC2,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,4.126867992,0.41133577,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-24,ARI-TAT-5792557e,CC(C)(C)OC(=O)NC(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.514632775,0.34382015,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-25,ARI-TAT-5792557e,CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,Ugi,FALSE,FALSE,3.325970986,0.30191958,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-26,ARI-TAT-5792557e,CC(C)(C)NC(=O)C1CCCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.374321768,0.3034383,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-27,ARI-TAT-5792557e,CC(C)(C)NC(=O)C1CCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,,FALSE,FALSE,3.355504428,0.30369616,2,,16/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-28,ARI-TAT-5792557e,CCC(CC)NC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,Ugi,FALSE,FALSE,2.464336725,0.19904771,1,,17/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ARI-TAT-5792557e-29,ARI-TAT-5792557e,CC(C)(C)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1,,Arijit Roy,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecules were generated using AI-based deep neural network and further optimised using transfer and reinforcement learning using protease specific datasets. The generated molecules were filtered using various physicochemical filters and docking calculation (De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence, ChemRxiv, 2020) The view fragments is not functional",,,x0072,,,,,,Ugi,FALSE,FALSE,3.043717222,0.3237755,1,,17/05/2020,,,-1,2,FALSE,33,29,408,54,54,DOCKING,20.39090909,13.61322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-1,KEI-TRE-d5e2018a,O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.265431966,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-2,KEI-TRE-d5e2018a,COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.246533932,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-3,KEI-TRE-d5e2018a,CC1=C(C(=O)Nc2cccnc2)C(c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,3.201200247,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-4,KEI-TRE-d5e2018a,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.173885252,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-5,KEI-TRE-d5e2018a,CC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.973040764,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-6,KEI-TRE-d5e2018a,O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. This batch is the top 100 hits selected from a library formed from the 3-aminopyridine in x0678 and the carboxylic acids in the Enamine building block collection (to form amides). This library exceeds 16,000 molecules and 9,000 were successfully docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers The SD file of 3D docked molecules is also available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 1 of 10. SD files of the docked molecules are available",,,",x0678",,,,,,Ugi,TRUE,TRUE,2.077685995,0,0,,17/05/2020,,,-1,2,FALSE,125,113,4277,1697,,MANUAL_POSSIBLY,620.474,100.005886,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-7,KEI-TRE-d5e2018a,CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 5 of 10. SD files of the docked molecules are available",,,",x0678",,,,,,,TRUE,TRUE,2.091020217,0,0,,17/05/2020,,,-1,2,FALSE,125,113,2893,1144,,MANUAL_POSSIBLY,417.554,73.46885843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-8,KEI-TRE-d5e2018a,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,3.004757111,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-9,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.051003566,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-10,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.10025297,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-11,KEI-TRE-d5e2018a,COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 4 of 10 SD files of the docked molecules are available",,,",x0678",,,,,,,TRUE,TRUE,2.469178485,0,0,,17/05/2020,,,-1,2,FALSE,125,113,2891,1144,,MANUAL_POSSIBLY,417.554,73.46885843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-12,KEI-TRE-d5e2018a,CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.90911647,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-13,KEI-TRE-d5e2018a,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.021548311,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-14,KEI-TRE-d5e2018a,Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-],,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.923355746,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-15,KEI-TRE-d5e2018a,CC(=O)Nc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.415709887,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-16,KEI-TRE-d5e2018a,CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.715516994,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-17,KEI-TRE-d5e2018a,Cc1cc(C)cc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.722257295,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-18,KEI-TRE-d5e2018a,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.10278381,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-19,KEI-TRE-d5e2018a,CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.6168868,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-20,KEI-TRE-d5e2018a,COc1cccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,3.171590977,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-21,KEI-TRE-d5e2018a,O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.399045691,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-22,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.93137461,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-23,KEI-TRE-d5e2018a,CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.641820038,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-24,KEI-TRE-d5e2018a,CCC(C(=O)Nc1cccnc1)N(c1cccc(C)c1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.696868742,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-25,KEI-TRE-d5e2018a,CC(C(=O)Nc1cccnc1)N(c1cccc(F)c1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.631150536,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-26,KEI-TRE-d5e2018a,Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)n1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.313465836,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-27,KEI-TRE-d5e2018a,COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.539265945,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-28,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 10 of 10 SD files of the docked molecules are available",,,",x0678",,,,,,,TRUE,TRUE,1.757662775,0,0,,17/05/2020,,,-1,2,FALSE,125,113,2893,1145,,MANUAL_POSSIBLY,417.554,73.46885843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-29,KEI-TRE-d5e2018a,Cc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.597350536,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-30,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. This batch is the top 100 hits selected from a library formed from the 3-aminopyridine in x0678 and the carboxylic acids in the Enamine building block collection (to form amides). This library exceeds 16,000 molecules and 9,000 were successfully docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers The SD file of 3D docked molecules is also available",,,",x0678",,,,,,,TRUE,TRUE,2.616358101,0,0,,17/05/2020,,,-1,2,FALSE,125,113,2773,1104,,MANUAL_POSSIBLY,402.354,71.5082446,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-31,KEI-TRE-d5e2018a,COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.361102584,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-32,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 6 of 10. SD files of the docked molecules are available",,,",x0678",,,,,,,TRUE,TRUE,1.883645513,0,0,,17/05/2020,,,-1,2,FALSE,125,113,2893,1144,,MANUAL_POSSIBLY,417.554,73.46885843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-33,KEI-TRE-d5e2018a,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.114011926,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-34,KEI-TRE-d5e2018a,COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.599511399,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-35,KEI-TRE-d5e2018a,CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)n2ncnc2N1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,3.165053885,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-36,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.038833928,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-37,KEI-TRE-d5e2018a,O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. This batch is the top 100 hits selected from a library formed from the 3-aminopyridine in x0678 and the carboxylic acids in the Enamine building block collection (to form amides). This library exceeds 16,000 molecules and 9,000 were successfully docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers The SD file of 3D docked molecules is also available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 5 of 10. SD files of the docked molecules are available",,,",x0678",,,,,,Ugi,TRUE,TRUE,1.985594188,0,0,,17/05/2020,,,-1,2,FALSE,125,113,4277,1697,,MANUAL_POSSIBLY,620.474,100.005886,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-38,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.002794473,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-39,KEI-TRE-d5e2018a,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.243985193,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-40,KEI-TRE-d5e2018a,Cc1ccc(C)c(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.689113863,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-41,KEI-TRE-d5e2018a,COc1cc(OC)c(C2=NOC(C(=O)Nc3cc(C)n(CC(=O)Nc4cccnc4)n3)C2)cc1Cl,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,3.196369581,0.09860058,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-42,KEI-TRE-d5e2018a,CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.566049437,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-43,KEI-TRE-d5e2018a,CCC(C(=O)Nc1cccnc1)N(c1ccccc1F)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.753298113,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-44,KEI-TRE-d5e2018a,CNC(=O)COc1ccccc1C(=O)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.808898236,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-45,KEI-TRE-d5e2018a,Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.386245865,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-46,KEI-TRE-d5e2018a,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.213526553,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-47,KEI-TRE-d5e2018a,CC(C(=O)Nc1cccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.722172088,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-48,KEI-TRE-d5e2018a,CC1=C(C(=O)Nc2cccnc2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.93315828,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-49,KEI-TRE-d5e2018a,COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.47442733,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-50,KEI-TRE-d5e2018a,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.118046011,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-51,KEI-TRE-d5e2018a,O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.407664001,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-52,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.269310402,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-53,KEI-TRE-d5e2018a,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.026649656,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-54,KEI-TRE-d5e2018a,COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1Cl,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.101511825,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-55,KEI-TRE-d5e2018a,CCC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.66699042,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-56,KEI-TRE-d5e2018a,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2cccnc2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.060150291,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-57,KEI-TRE-d5e2018a,COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nnnn32)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,3.042951518,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-58,KEI-TRE-d5e2018a,COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 5 of 10. SD files of the docked molecules are available",,,",x0678",,,,,,,TRUE,TRUE,2.005539591,0,0,,17/05/2020,,,-1,2,FALSE,125,113,2893,1144,,MANUAL_POSSIBLY,417.554,73.46885843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-59,KEI-TRE-d5e2018a,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.076477867,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-60,KEI-TRE-d5e2018a,O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.199831278,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-61,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.080839102,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-62,KEI-TRE-d5e2018a,O=C(CSc1cc(C(F)(F)F)cc(-c2ccc(F)cc2)n1)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,FALSE,FALSE,2.310562365,0.16058475,1,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-63,KEI-TRE-d5e2018a,COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.264720549,0.055904392,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-64,KEI-TRE-d5e2018a,COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.998190045,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-65,KEI-TRE-d5e2018a,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCCO2,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.248927509,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-66,KEI-TRE-d5e2018a,COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.337756223,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-67,KEI-TRE-d5e2018a,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,1.963801236,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-68,KEI-TRE-d5e2018a,CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.02478313,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-69,KEI-TRE-d5e2018a,CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.584605805,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-70,KEI-TRE-d5e2018a,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.937935476,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-71,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.98438606,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-72,KEI-TRE-d5e2018a,COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,3.134184675,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-73,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.995422929,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-74,KEI-TRE-d5e2018a,CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,1.973033247,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-75,KEI-TRE-d5e2018a,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.102597603,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-76,KEI-TRE-d5e2018a,Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.7069541,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-77,KEI-TRE-d5e2018a,O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.7996869,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-78,KEI-TRE-d5e2018a,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.164008648,0,0,,17/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-79,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.518153428,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-80,KEI-TRE-d5e2018a,COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.63808619,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-81,KEI-TRE-d5e2018a,CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.5990777,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-82,KEI-TRE-d5e2018a,Cc1ccccc1CN(c1ccc(C(=O)Nc2cccnc2)cc1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.048517769,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-83,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.102808566,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-84,KEI-TRE-d5e2018a,COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.005749349,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-85,KEI-TRE-d5e2018a,O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,Ugi,TRUE,TRUE,2.238004649,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-86,KEI-TRE-d5e2018a,Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.917248229,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-87,KEI-TRE-d5e2018a,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.060087426,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-88,KEI-TRE-d5e2018a,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 7 of 10 SD files of the docked molecules are available",,,",x0678",,,,,,,TRUE,TRUE,1.993836591,0,0,,18/05/2020,,,-1,2,FALSE,125,113,2891,1144,,MANUAL_POSSIBLY,417.554,73.46885843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-89,KEI-TRE-d5e2018a,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cc(Cl)c(Cl)cc1Cl,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.265801798,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-90,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.093164323,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-91,KEI-TRE-d5e2018a,CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2cccnc2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.004865578,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-92,KEI-TRE-d5e2018a,COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.072760247,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-93,KEI-TRE-d5e2018a,COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.100436748,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-94,KEI-TRE-d5e2018a,O=C(Nc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.534274307,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-95,KEI-TRE-d5e2018a,COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. The Akos screening library is vast and includes a large number of molecules containing the 3-amino-pyridine substructure found in fragment x0678. We docked these molecules with our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers. We selected the best 1,000 hits and partitioned them by lipophilicity (as calculated by the software) in to 10 sets. This is set 4 of 10 SD files of the docked molecules are available",,,",x0678",,,,,,,TRUE,TRUE,2.010109199,0,0,,18/05/2020,,,-1,2,FALSE,125,113,2891,1144,,MANUAL_POSSIBLY,417.554,73.46885843,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-96,KEI-TRE-d5e2018a,O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available. One of the other “obvious” targets for Covid-10 is PLpro (PDB code 6W9C). This set of 100 molecules from the ChemBridge Express library is predicted to bind at BOTH PLpro and Mpro using the THINK software (https://www. treweren. com) SD files of the docked molecules are available for both PLpro and Mpro conformers. A larger selection of molecules is also available",,,",x0678",,,,,,,TRUE,TRUE,2.444684112,0,0,,18/05/2020,,,-1,2,FALSE,125,113,2125,844,,MANUAL_POSSIBLY,310.394,59.44269824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-97,KEI-TRE-d5e2018a,CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.565557648,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-98,KEI-TRE-d5e2018a,CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.878494724,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-99,KEI-TRE-d5e2018a,CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,2.560374712,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-d5e2018a-100,KEI-TRE-d5e2018a,Cc1ccc(CN(c2ccc(C(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This batch is the top 100 hits selected from ChemBridge Express Library containing C(=O)Nc1cnccc1 (an essential part of x0678) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers These compounds are commercially available for HTS assays as solids for about $20 per sample (assuming a minimum purchase of around 100). As SD file is available",,,x0678,,,,,,,TRUE,TRUE,1.992500437,0,0,,18/05/2020,,,-1,2,FALSE,125,113,693,107,107,DOCKING,17.37666667,14.09459524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IFT-SAT-023cfffe-1,IFT-SAT-023cfffe,CN(Cc1cc(CC2C(O)CCCN2Cc2ccccc2)on1)C(=O)NC1CC1,,Iftier Rahman,FALSE,FALSE,FALSE,FALSE,FALSE,"Made by eye, x0397 joined together with x0464 (x0464 is not in the list)",,,x0397,,,,,,,FALSE,FALSE,3.383753665,0.43383175,4,,18/05/2020,,,-1,2,FALSE,4,4,74,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IFT-SAT-023cfffe-2,IFT-SAT-023cfffe,Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)NC2CC2)no1,,Iftier Rahman,FALSE,FALSE,FALSE,FALSE,FALSE,"Made by eye, x0397 joined together with x0464 (x0464 is not in the list)",,,x0397,,,,,,,FALSE,FALSE,3.325584805,0.35460564,2,,18/05/2020,,,-1,2,FALSE,4,4,74,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IFT-SAT-023cfffe-4,IFT-SAT-023cfffe,CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1,,Iftier Rahman,FALSE,FALSE,FALSE,FALSE,FALSE,"Made by eye, x0397 joined together with x0464 (x0464 is not in the list)",,,x0397,,,,,,,FALSE,FALSE,3.713443108,0.38538498,3,,18/05/2020,,,-1,2,FALSE,4,4,74,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IFT-SAT-023cfffe-5,IFT-SAT-023cfffe,Cc1cc(CN(C(=O)NC2CC2)C2(C)C(O)CCCN2Cc2ccccc2)no1,,Iftier Rahman,FALSE,FALSE,FALSE,FALSE,FALSE,"Made by eye, x0397 joined together with x0464 (x0464 is not in the list)",,,x0397,,,,,,,FALSE,FALSE,3.666619867,0.40445706,3,,18/05/2020,,,-1,2,FALSE,4,4,74,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-UNK-444762e5-1,KEN-UNK-444762e5,CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12,,Ken Hull,FALSE,FALSE,FALSE,FALSE,FALSE,Good docking score. GraA-2,,,,,,,,,,FALSE,FALSE,4.560250397,0.8208073,,,18/05/2020,,,-1,2,FALSE,4,1,27,4,4,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-1,SAD-SAT-7d5528d9,Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.014043573,0.08668547,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-2,SAD-SAT-7d5528d9,CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.151899837,0.108973056,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-3,SAD-SAT-7d5528d9,CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.361486316,0.08317435,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-4,SAD-SAT-7d5528d9,Cc1ccncc1NC(=O)C1(Cc2cccc(Cl)c2)CCOCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.44496257,0.08796043,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-5,SAD-SAT-7d5528d9,CC(=O)Nc1cnccc1C1(Cc2cccc(Cl)c2)CCOCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.595173272,0.094185516,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-6,SAD-SAT-7d5528d9,CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.116369259,0.10846688,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-7,SAD-SAT-7d5528d9,Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,1.944097018,0.08174683,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-8,SAD-SAT-7d5528d9,Cc1ccncc1NCCc1cccc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.066719637,0.11336892,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-9,SAD-SAT-7d5528d9,O=C1Nc2cc1ccc2Cc1cccc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.98560427,0.25122264,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-10,SAD-SAT-7d5528d9,O=C1Nc2cc1ccc2C1(Cc2cccc(Cl)c2)CCOCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.272876436,0.22546346,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-11,SAD-SAT-7d5528d9,O=C1Nc2cc1ccc2C1CCN(Cc2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.887556573,0.18750365,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-12,SAD-SAT-7d5528d9,Cc1ccncc1NCC1(Cc2cccc(Cl)c2)CCOCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.490169394,0.105062984,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-13,SAD-SAT-7d5528d9,Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.072358602,0.08111006,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-14,SAD-SAT-7d5528d9,c1cc(CN2CCOCC2)cc(C2Cc3ccncc3N2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.879609645,0.28875515,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-15,SAD-SAT-7d5528d9,Clc1cccc(CN2CCC3(CC2)Cc2ccncc2N3)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.059928913,0.3398988,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-16,SAD-SAT-7d5528d9,Cc1ccncc1CCc1cccc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.063422292,0.16192488,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-17,SAD-SAT-7d5528d9,Cc1ccncc1CC1(Cc2cccc(Cl)c2)CCOCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.498997396,0.27163038,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-18,SAD-SAT-7d5528d9,Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.08821879,0.10595454,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-19,SAD-SAT-7d5528d9,c1cc(Cc2ccc3cc2C3)cc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.973498112,0.359267,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-20,SAD-SAT-7d5528d9,Clc1cccc(CC2(c3ccc4cc3C4)CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.320992092,0.30894756,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-21,SAD-SAT-7d5528d9,Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.854258674,0.22336084,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-22,SAD-SAT-7d5528d9,c1cc(Cc2ccc3cc2NC3)cc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.177434605,0.19717777,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-23,SAD-SAT-7d5528d9,Clc1cccc(CC2(c3ccc4cc3NC4)CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.501065923,0.26004678,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-24,SAD-SAT-7d5528d9,Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.109635154,0.17653696,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-25,SAD-SAT-7d5528d9,CC(=O)Nc1cnccc1C1CCC2(Cc3cccc2c3)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.690757883,0.5192651,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-26,SAD-SAT-7d5528d9,Cc1ccncc1NC(=O)C1CCC2(Cc3cccc2c3)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.573059085,0.4055765,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-27,SAD-SAT-7d5528d9,Cc1ccncc1NCC1CCC2(Cc3cccc2c3)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.696124409,0.4940203,4,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-28,SAD-SAT-7d5528d9,Cc1ccncc1CC1CCC2(Cc3cccc2c3)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.757370815,0.47011936,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-29,SAD-SAT-7d5528d9,c1cc2cc(c1)C1(CCC(c3ccc4cc3NC4)C1)C2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.424002917,0.5003695,4,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-30,SAD-SAT-7d5528d9,O=C1Nc2cc1ccc2C1CCC2(Cc3cccc2c3)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.14922243,0.51831686,4,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-31,SAD-SAT-7d5528d9,O=C1Cc2ccncc2N1c1cccc(CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,3-aminopyridine-like,FALSE,FALSE,2.3306538,0.08722298,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-34,SAD-SAT-7d5528d9,c1cc2cc(c1)C1(CCC3(Cc4ccncc4N3)C1)C2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.51287793,0.7677461,,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-35,SAD-SAT-7d5528d9,CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.586130956,0.17742416,1,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-36,SAD-SAT-7d5528d9,O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)C2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.407712672,0.36391434,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-37,SAD-SAT-7d5528d9,c1cc2cc(c1)CN1CCC(C1)c1ccncc1NCC2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.117108215,0.26064464,2,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-38,SAD-SAT-7d5528d9,Clc1cccc(CC23CCC(C2)c2ccncc2NC3)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.342052356,0.45617542,3,,18/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-39,SAD-SAT-7d5528d9,O=C1Nc2cnccc2C12CCN1Cc3cccc(c3)C2C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.487201215,0.70235157,,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-40,SAD-SAT-7d5528d9,CC1(Cc2cccc(Cl)c2)CCC12C(=O)Nc1cnccc12,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.123664649,0.94019616,,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-42,SAD-SAT-7d5528d9,Clc1cccc(CN2CCC34C(=C3Nc3cnccc34)C2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.810636481,0.72931814,,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-43,SAD-SAT-7d5528d9,O=C1N2c3cccc(c3)CN3CCC1(CC3)c1ccncc12,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.34847513,0.16609995,2,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-44,SAD-SAT-7d5528d9,O=C1Nc2cnccc2C12CCC21Cc2cccc(c2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.280586196,0.8865621,,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-45,SAD-SAT-7d5528d9,O=C1Nc2cc3ccc2C12CCC32Cc1cccc(Cl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.064672293,0.76706946,,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-46,SAD-SAT-7d5528d9,Clc1cccc(CC23CCC24CN3c2cnccc24)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.778999346,0.87653524,,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-47,SAD-SAT-7d5528d9,O=C1Nc2cnccc2C12CCC2Cc1cccc(Cl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.890478265,0.48333603,3,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-48,SAD-SAT-7d5528d9,O=C1Nc2cnccc2C12CCC21Cc2cccc1c2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.384826509,0.7571215,,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-49,SAD-SAT-7d5528d9,O=C1Nc2cnccc2C12CCN(Cc1cccc(Cl)c1)CC2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,2.926100249,0.0829487,1,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-50,SAD-SAT-7d5528d9,CC(=O)Nc1cnccc1C1(Cc2cccc(Cl)c2)CCOC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.09685683,0.16320115,1,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-51,SAD-SAT-7d5528d9,O=C1Cc2cccc(c2)CC2(CCOC2)c2ccncc2N1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,5.185896792,0.34949622,3,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-52,SAD-SAT-7d5528d9,O=C1Nc2cnccc2C2(Cc3cccc(Cl)c3)CCC1C2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.311115389,0.406428,3,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-53,SAD-SAT-7d5528d9,Clc1cccc(CC23CCC(CNc4cnccc42)C3)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.338269229,0.46134067,3,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-54,SAD-SAT-7d5528d9,Clc1cccc(CC23CCC(Cc4cnccc42)C3)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.228683129,0.49159384,4,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-55,SAD-SAT-7d5528d9,O=C1c2ccc3c(c2)N1c1cccc(c1)CC31CCOC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,4.827516915,0.38382956,3,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-7d5528d9-56,SAD-SAT-7d5528d9,O=C1Nc2cc1ccc2C1(Cc2cccc(Cl)c2)CCOC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, x0107 joined with x0669 (x0669 isn't in the list).",,,x0107,,,,,,,FALSE,FALSE,3.780590473,0.29455382,2,,19/05/2020,,,-1,2,FALSE,313,53,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-SAT-26a928c9-1,RED-SAT-26a928c9,Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1,,Redwan SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,"x0107 mixed with x0165. by eye, x0107 joined with x0165.",,,"x0165,x0107,",,,,,,3-aminopyridine-like,FALSE,FALSE,1.928363643,0.10817176,1,,19/05/2020,,,-1,2,FALSE,1,2,125,44,44,MANUAL_POSSIBLY,10.01486486,21.2617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-090ea88a-1,YOI-UNK-090ea88a,O=C(CCl)N1CCN(C(=O)c2ccc(COc3ccc(N4CCN(C(=O)CCl)CC4)cc3)cc2)CC1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0705 joined with 1425.",,,"x0705,x1425",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.328824921,0.16778345,2,,19/05/2020,,,-1,2,FALSE,36,1,33,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-90c18d1d-1,ALP-POS-90c18d1d,Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Thiophene -> phenyl swap for PET-SGC-a8a902d9-1.,,,x0072,,,,,,,FALSE,FALSE,2.628683153,0.23121817,1,,19/05/2020,18/05/2020,29/07/2020,3,2,FALSE,893,1,50,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-a0b0bf84-1,JOK-SYG-a0b0bf84,CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,merge covalent 1382 and non-covalent 72.,,,"x0072,x1382",,,,,,,FALSE,FALSE,2.765172829,0.20405744,1,,19/05/2020,,,-1,2,FALSE,10,1,42,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-9885c2f5-1,RAF-UNK-9885c2f5,CN1CCN(C(=O)COc2ccc(C3CN(C(=O)c4ccco4)CCN3C(=O)CCl)cc2)CC1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,hhh.,,,x0736,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.952219453,0.2815532,2,,19/05/2020,,,-1,2,FALSE,12,2,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-9885c2f5-2,RAF-UNK-9885c2f5,CN1CCN(C(=O)COc2ccc(-c3ccoc3C(=O)N3CCN(C(=O)CCl)CC3)cc2)CC1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,hhh.,,,x0736,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.503907976,0.16451114,2,,19/05/2020,,,-1,2,FALSE,12,2,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c9f55a56-1,EDJ-MED-c9f55a56,Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1,,Ed Griffen,TRUE,TRUE,TRUE,FALSE,FALSE,"analogue to TRY-UNI-714-6, targeting Q189 H bond - as indicated important in 6LU7 structure and modelling by Demetri Moustakas.",,,"x0434,x0678",,,,,,3-aminopyridine-like,TRUE,TRUE,2.52600889,0.054431498,0,,19/05/2020,17/05/2020,01/06/2020,3,2,FALSE,770,1,129,19,19,MANUAL_POSSIBLY,11.98333333,15.51616667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-7e8c50a4-1,ASH-UNK-7e8c50a4,CN1CCN2C(=O)Cc3c(CCc4cc(NC(=O)CCl)cc(C(=O)N5CCSCC5)c4)[nH]c4nccc(c34)CCCC2C1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0786 joined with x1093.,,,x0786,,,,,,,FALSE,FALSE,4.23766961,0.54044783,5,,19/05/2020,,,-1,2,FALSE,40,2,33,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-7e8c50a4-2,ASH-UNK-7e8c50a4,CN1CCN2C(=O)CC3=CC(CCCCCCCC(=O)Nc4cccc(c4)C(=O)N4CCSC(CCC2C1)C4)c1ncccc13,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0786 joined with x1093.,,,x0786,,,,,,,FALSE,FALSE,6.349397275,0.95706886,,,19/05/2020,,,-1,2,FALSE,40,2,33,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-daa7da46-1,DAV-UNK-daa7da46,CN(C)c1ccc([C@@H]2Nc3nc(C(F)(F)F)nn3C(N)=C2C#N)c(CN)c1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,High throughput hit identification (docking-based) + structure based optimisation.,,,,,,,,,,FALSE,FALSE,3.921027979,0.42341995,5,,19/05/2020,,,-1,2,FALSE,16,2,84,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-daa7da46-2,DAV-UNK-daa7da46,CN(CO)c1ccc([C@@H]2Nc3nc(C(F)(F)F)nn3C(N)=C2C#N)c(CN)c1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,High throughput hit identification (docking-based) + structure based optimisation.,,,,,,,,,,FALSE,FALSE,4.152893612,0.4865609,5,,19/05/2020,,,-1,2,FALSE,16,2,84,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-BAY-d8ca960f-1,KEN-BAY-d8ca960f,CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@]3(C)CCCC(C)(C)C3)CC[C@@H]12,,Ken Hull,FALSE,FALSE,FALSE,FALSE,FALSE,docks well. GraA-1,,,,,,,,,,FALSE,FALSE,4.560250397,0.8208073,,,19/05/2020,,,-1,2,FALSE,4,1,19,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUG-SAT-4be79373-1,SUG-SAT-4be79373,O=S(=O)(NCCc1ccccc1)c1c(F)cccc1CNCc1ccco1,,Sughan Karunakaran,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0072 joined with x0350( x0350 not on list).",,,x0072,,,,,,,FALSE,FALSE,2.256821228,0.18761286,2,,19/05/2020,,,-1,2,FALSE,7,5,54,10,10,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUG-SAT-4be79373-2,SUG-SAT-4be79373,O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1,,Sughan Karunakaran,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0072 joined with x0350( x0350 not on list).",,,x0072,,,,,,,FALSE,FALSE,2.798227849,0.37491298,3,,19/05/2020,,,-1,2,FALSE,7,5,54,10,10,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUG-SAT-4be79373-3,SUG-SAT-4be79373,O=S(=O)(NCCc1ccccc1)c1ccc(CNCc2cccc(F)c2)o1,,Sughan Karunakaran,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0072 joined with x0350( x0350 not on list).",,,x0072,,,,,,,FALSE,FALSE,2.146469157,0.13403319,1,,19/05/2020,,,-1,2,FALSE,7,5,54,10,10,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUG-SAT-4be79373-4,SUG-SAT-4be79373,O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1,,Sughan Karunakaran,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0072 joined with x0350( x0350 not on list).",,,x0072,,,,,,,FALSE,FALSE,2.855048559,0.34121946,2,,19/05/2020,,,-1,2,FALSE,7,5,54,10,10,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUG-SAT-4be79373-5,SUG-SAT-4be79373,O=S(=O)(NCCc1ccccc1)c1cc(F)cc(CNCc2ccco2)c1,,Sughan Karunakaran,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0072 joined with x0350( x0350 not on list).",,,x0072,,,,,,,FALSE,FALSE,2.150367382,0.18345226,2,,19/05/2020,,,-1,2,FALSE,7,5,54,10,10,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUG-SAT-424020ef-1,SUG-SAT-424020ef,CC/C(N)=N\c1cncnc1,,Sughan Karunakaran,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0991 joined with x0995",,,"x0991,x0995",,,,,,,FALSE,FALSE,3.075905051,0.090954974,0,,19/05/2020,,,-1,2,FALSE,7,2,33,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUG-SAT-424020ef-2,SUG-SAT-424020ef,N=C(N)Cc1ncncc1N,,Sughan Karunakaran,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0991 joined with x0995",,,"x0991,x0995",,,,,,,FALSE,FALSE,3.232323413,0.116116345,1,,19/05/2020,,,-1,2,FALSE,7,2,33,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-13beedf0-1,HOL-KAN-13beedf0,Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCC(O)NC1=O,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"virtual screening, lopinavir analog, lopinavir metabolite. no fragments used",,,x0072,,,,,,,FALSE,FALSE,4.179340864,0.20884308,0,,19/05/2020,,,-1,2,FALSE,12,1,77,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-ea6b8412-1,HOL-KAN-ea6b8412,CCC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)NC(CCC(Cc1ccccc1)NC(O)OCc1cncs1)Cc1ccccc1,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"virtual screening, ritonavir analog. no fragments used",,,x0072,,,,,,,FALSE,FALSE,4.386519356,0.77724093,,,19/05/2020,,,-1,2,FALSE,12,1,55,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-bda2794f-1,KEI-TRE-bda2794f,NCCc1ccc(O)c(O)c1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"I discovered that dopamine was predicted (by our THINK software) to inhibit the SARS CoV-2 main protease by accident when running some tests on our docking protocol. This uses the 1093 (5RF3) crystal structure with 3 centre pharmacophore docking targeting residues that have strong interactions in the non-covalent crystal complexes: (41),(44),(140),(142),(143),(144),(163),(166),(189). Most of our docking runs to date have not relaxed side-chains. Obviously this molecule does contain any of the fragments As older people have lower concentrations of dopamine, this might explain the disproportionately higher severity of Covid-19 in older people (some increase in severity would be expected because of ageing immune systems). Analogues of dopamine are not normally included in commercially available screening database and such compounds are unsuitable as drugs if they cross the blood-brain barrier. But we are still looking",,,x0072,,,,,,,TRUE,TRUE,1.95314649,0,0,,19/05/2020,,,-1,2,FALSE,125,1,938,141,141,DOCKING,13.76596737,11.7750669,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-4e0386bb-1,THO-SYG-4e0386bb,O=C(CCl)N1Cc2ccc(CO)cc2C(c2ccccc2)C1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Extending warhead 1392.,,,x1392,,,,,,,FALSE,FALSE,2.77778467,0.3308311,3,,19/05/2020,,,-1,2,FALSE,30,3,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-4e0386bb-2,THO-SYG-4e0386bb,N#Cc1conc1C1CN(C(=O)CCl)Cc2ccc(CO)cc21,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Extending warhead 1392.,,,x1392,,,,,,,FALSE,FALSE,3.656808524,0.67513496,,,20/05/2020,,,-1,2,FALSE,30,3,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-4e0386bb-3,THO-SYG-4e0386bb,N#Cc1conc1C1CN(C(=O)CCl)Cc2cc(CO)ccc21,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,Extending warhead 1392.,,,x1392,,,,,,,FALSE,FALSE,3.636648524,0.8897596,,,20/05/2020,,,-1,2,FALSE,30,3,25,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-6ec557d2-1,JOK-SYG-6ec557d2,CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,Merge of covalent 770 and non-covalent 195.,,,"x0195,x0770",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.030965253,0.44521686,3,,20/05/2020,,,-1,2,FALSE,10,1,45,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-e8a42ca9-1,MIC-UNK-e8a42ca9,Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of x0830 and x2572 - by eye, there's probably better way to do this.",,,"x0107,x0830",,,,,,3-aminopyridine-like,FALSE,FALSE,3.476801264,0.31233966,3,,20/05/2020,,,-1,2,FALSE,287,2,77,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-e8a42ca9-2,MIC-UNK-e8a42ca9,Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CN1C(=O)CCl,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of x0830 and x2572 - by eye, there's probably better way to do this.",,,"x0107,x0830",,,,,,3-aminopyridine-like,FALSE,FALSE,3.519780241,0.2404838,2,,20/05/2020,,,-1,2,FALSE,287,2,77,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-98d2bf15-1,ANN-UNI-98d2bf15,Cc1ccncc1NC(=O)Cc1ccccc1N,,Anna Cederbalk,FALSE,TRUE,TRUE,TRUE,FALSE,"Compounds building upon ANN-UNI-26382800-5 and TRY-UNI-714a760b-6. Compounds were lipophilic interactions (OCF3) and electrostatic interactions could be picked up were designed by docking. Sorry, long overdue compounds. Delay, a consequence of the pandemic, social distancing etc but we got there in the end and these might ""plug a gap"" in the SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.916549363,0.05365016,0,,20/05/2020,,28/01/2021,5,2,FALSE,11,6,705,287,287,MANUAL_POSSIBLY,101.8160432,32.30652302,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-98d2bf15-2,ANN-UNI-98d2bf15,Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1,,Anna Cederbalk,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds building upon ANN-UNI-26382800-5 and TRY-UNI-714a760b-6. Compounds were lipophilic interactions (OCF3) and electrostatic interactions could be picked up were designed by docking,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,1.885837773,0,0,,20/05/2020,30/05/2020,24/06/2020,3,2,FALSE,11,6,189,22,22,DOCKING,11.82888889,13.07832222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-98d2bf15-3,ANN-UNI-98d2bf15,NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1,,Anna Cederbalk,FALSE,TRUE,TRUE,TRUE,FALSE,"Compounds building upon ANN-UNI-26382800-5 and TRY-UNI-714a760b-6. Compounds were lipophilic interactions (OCF3) and electrostatic interactions could be picked up were designed by docking. Sorry, long overdue compounds. Delay, a consequence of the pandemic, social distancing etc but we got there in the end and these might ""plug a gap"" in the SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.930392718,0.08553117,1,,20/05/2020,,28/01/2021,5,2,FALSE,11,6,705,287,287,MANUAL_POSSIBLY,101.8160432,32.30652302,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANN-UNI-98d2bf15-5,ANN-UNI-98d2bf15,Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1,,Anna Cederbalk,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds building upon ANN-UNI-26382800-5 and TRY-UNI-714a760b-6. Compounds were lipophilic interactions (OCF3) and electrostatic interactions could be picked up were designed by docking,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.052147821,0,0,,20/05/2020,30/05/2020,24/06/2020,3,2,FALSE,11,6,189,22,22,DOCKING,11.82888889,13.07832222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-f6e16b09-1,BEN-BAS-f6e16b09,O=C(O)C12CC(CNCc3ccc4c(c3)OCC4)(C1)OC2c1ccccc1,,Benjamin Merget,FALSE,TRUE,TRUE,TRUE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z3347909109",,,,,,,,,,TRUE,TRUE,4.065240711,0.12508221,0,,20/05/2020,30/05/2020,14/07/2020,3,2,FALSE,26,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-0534ec5c-1,BEN-BAS-0534ec5c,CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1,,Benjamin Merget,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z954418982",,,,,,,,,Ugi,TRUE,TRUE,2.7333199,0,0,,20/05/2020,30/05/2020,30/06/2020,3,2,FALSE,26,1,721,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-62b2a540-1,ABI-SAT-62b2a540,Cc1nnc(N2CC(F)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,x0395 joined with x0978 and x0981.,,,"x0395,x0978,x0981",,,,,,,FALSE,FALSE,5.136093877,1,,,20/05/2020,,,-1,2,FALSE,88,3,36,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-62b2a540-2,ABI-SAT-62b2a540,Cc1nnc(N2CC(F)=CC(C(=O)NC(CC(N)=O)C(=O)NCC#CBr)C23CC2(CCN(c4cnccn4)C2)CO3)s1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,x0395 joined with x0978 and x0981.,,,"x0395,x0978,x0981",,,,,,,FALSE,FALSE,5.792766069,1,,,20/05/2020,,,-1,2,FALSE,88,3,36,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-62b2a540-3,ABI-SAT-62b2a540,Cc1nnc(N2CC(C(=O)NC(CC(N)=O)C(=O)NCC#CCl)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,x0395 joined with x0978 and x0981.,,,"x0395,x0978,x0981",,,,,,,FALSE,FALSE,5.528492232,1,,,20/05/2020,,,-1,2,FALSE,88,3,36,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-0ecd63e8-1,ABI-SAT-0ecd63e8,N#Cc1nnc(C2=CC=CS(=N)(CC(=O)Cl)=C2)[nH]1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Nitrile with Chloroacetamide.,,,x0708,,,,,,,FALSE,FALSE,5.23857142,0.7261296,,,20/05/2020,,,-1,2,FALSE,88,1,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-1,LOR-NEU-c8f11034,O=C1Nc2c(Br)cccc2C1=O,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,2.402507995,0,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-2,LOR-NEU-c8f11034,O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,2.080015246,0.11110513,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-3,LOR-NEU-c8f11034,O=C1Nc2ccc(Br)cc2C1=O,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,2.177306596,0,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-4,LOR-NEU-c8f11034,O=C1Nc2cc(Br)ccc2C1=O,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,2.203815687,0,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-5,LOR-NEU-c8f11034,O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,1.762207918,0,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-6,LOR-NEU-c8f11034,NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2,NS(=O)(=O)C1=CC2=C(NC(=O)C2O)C=C1,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,TRUE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,x11001,x11001,,Isatin,,Isatins,TRUE,TRUE,2.248521196,0,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-7,LOR-NEU-c8f11034,Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,2.579301248,0,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-8,LOR-NEU-c8f11034,CC1(C)CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,2.610407993,0.08469366,1,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NEU-c8f11034-9,LOR-NEU-c8f11034,O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"Isatins have been shown to inhibit SARS (doi:10. 1016/j. bmcl. 2005. 04. 027; doi:10. 1021/jm0602357) and we believe that the isatin warhead is a good starting point for SARS-CoV-19 drug discovery. We are hoping to get structures to help guide synthesis at Northeastern University (NEU) Z56887738=NEU-0006838=AA-001 Z85304748=NEU-0006839=AA-001 Z2944333641=NEU-0006840=AA-001 Z199464140=NEU-0006841=AA-001 Z57823200=NEU-0006842=AA-001 Z247609642=NEU-0006843=AA-001 Z808208506=NEU-0006844=AA-001 Z2677411580=NEU-0006845=AA-001 Z219138538=NEU-0006846=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,TRUE,TRUE,1.839843815,0,0,,20/05/2020,,01/06/2020,3,2,FALSE,34,9,650,89,89,MANUAL_POSSIBLY,17.33153846,17.14723846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ee51dedd-1,MAT-POS-ee51dedd,N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds from shipment 6 that were not previously in the system. All based on turning amide into chloroacetamide.,,,,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.021343815,0.08107253,1,,20/05/2020,,20/05/2020,2,2,FALSE,862,3,116,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ee51dedd-2,MAT-POS-ee51dedd,O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds from shipment 6 that were not previously in the system. All based on turning amide into chloroacetamide.,,,,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.388138503,0,0,,20/05/2020,,20/05/2020,2,2,FALSE,862,3,116,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ee51dedd-3,MAT-POS-ee51dedd,O=C(CCl)N1CCCc2cc(NCc3ccc(F)cc3Cl)ccc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds from shipment 6 that were not previously in the system. All based on turning amide into chloroacetamide.,,,,,,,,,,TRUE,TRUE,2.270296379,0.09180711,1,,20/05/2020,,20/05/2020,2,2,FALSE,862,3,116,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANU-UNK-2781581f-2,ANU-UNK-2781581f,CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1,,Anushka Upadhyaya,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0107 joined with x0165.",,,,,,,,,,FALSE,FALSE,2.047420259,0.09127634,1,,20/05/2020,,,-1,2,FALSE,3,2,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANU-UNK-2781581f-3,ANU-UNK-2781581f,O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1,,Anushka Upadhyaya,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0107 joined with x0165.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.837649987,0.24871987,2,,20/05/2020,,,-1,2,FALSE,3,2,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-baaab58b-1,BEN-BAS-baaab58b,O=C(Cc1ccc2[nH]c(=O)[nH]c2c1)NC1(CNC(=O)c2cnc[nH]2)CC1,,Benjamin Merget,FALSE,TRUE,TRUE,TRUE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: m_275592____14114908____15839986____15857866",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.885178554,0,0,,20/05/2020,30/05/2020,08/07/2020,3,2,FALSE,26,1,755,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-1,ALP-POS-c0ee8219,Cn1ccc(CNC(=O)Cc2nnc3ccc(O)cn23)c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,2.746809005,0.18199578,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-2,ALP-POS-c0ee8219,O=C(Cc1nnc2ccc(O)cn12)NC(C(=O)N1CCCC1)c1ccccn1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.167972154,0.27335143,2,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-3,ALP-POS-c0ee8219,Cn1cccc1C(CC(N)=O)NC(=O)Cc1nnc2ccc(O)cn12,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.390338483,0.2615975,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-4,ALP-POS-c0ee8219,NC(=O)CC1(NC(=O)Cc2nnc3ccc(O)cn23)CCc2cccnc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.71299187,0.28440928,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-5,ALP-POS-c0ee8219,COc1cc2nnc(CC(=O)NCc3ccn(C)c3)n2cc1OC,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,2.747982578,0.36776006,3,,20/05/2020,,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-6,ALP-POS-c0ee8219,COc1cc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2cc1OC,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.213038927,0.471944,4,,20/05/2020,,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-7,ALP-POS-c0ee8219,COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.39449819,0.4648564,3,,20/05/2020,,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-8,ALP-POS-c0ee8219,COc1cc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2cc1OC,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.700981267,0.48463827,3,,20/05/2020,,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-9,ALP-POS-c0ee8219,COc1ccc2nnc(CC(=O)NCc3ccn(C)c3)n2c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,2.596198082,0.18177843,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-10,ALP-POS-c0ee8219,COc1ccc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.071293267,0.2731271,2,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-11,ALP-POS-c0ee8219,COc1ccc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.260894204,0.26113307,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-12,ALP-POS-c0ee8219,COc1ccc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.588135231,0.28444272,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-13,ALP-POS-c0ee8219,Cn1ccc(CNC(=O)Cn2nnc3c2CCNC3)c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.053673886,0.1714841,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-14,ALP-POS-c0ee8219,O=C(Cn1nnc2c1CCNC2)NC(C(=O)N1CCCC1)c1ccccn1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.379237991,0.27411062,2,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-15,ALP-POS-c0ee8219,Cn1cccc1C(CC(N)=O)NC(=O)Cn1nnc2c1CCNC2,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.650656916,0.25224292,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0ee8219-16,ALP-POS-c0ee8219,NC(=O)CC1(NC(=O)Cn2nnc3c2CCNC3)CCc2cccnc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Entering designs by Robert Glen.,,,x0072,,,,,,,FALSE,FALSE,3.955856868,0.28081703,1,,20/05/2020,30/05/2020,,-1,2,FALSE,893,16,34,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-1,RAF-UNK-26121f85,Fc1cccc(CNCc2ccco2)c1C1CN(c2cnccn2)CC12CCOC2,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,4.210142229,0.83102494,,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-2,RAF-UNK-26121f85,Fc1cccc(C(NCc2ccco2)C2N(c3cnccn3)CCC23CCOC3)c1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,4.425296642,0.50192344,3,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-3,RAF-UNK-26121f85,Fc1cc(CNCc2ccco2)cc(-c2cncc(N3CCC4(CCOC4)C3)n2)c1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,3.751935317,0.2356699,2,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-4,RAF-UNK-26121f85,Fc1cccc(CNCc2ccc(C3COCC34CCN(c3cnccn3)C4)o2)c1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,4.134375764,0.37919348,2,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-5,RAF-UNK-26121f85,Fc1cccc(C(NCc2ccco2)C2CC3(CCOC3)CN2c2cnccn2)c1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,4.43597685,0.49041918,4,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-6,RAF-UNK-26121f85,Fc1cc(CNCc2ccco2)ccc1-c1cncc(N2CCC3(CCOC3)C2)n1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,3.712862716,0.23654447,2,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-7,RAF-UNK-26121f85,Fc1cccc(CNCc2ccc(-c3cncc(N4CCC5(CCOC5)C4)n3)o2)c1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,3.715554159,0.23273319,2,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-8,RAF-UNK-26121f85,Fc1cc(CNCc2ccco2)ccc1C1CC2(CCOC2)CN1c1cnccn1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,4.09210299,0.4331532,3,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-9,RAF-UNK-26121f85,Fc1cccc(CNC(c2ccco2)C2OCCC23CCN(c2cnccn2)C3)c1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,4.371628016,0.77696776,,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-UNK-26121f85-10,RAF-UNK-26121f85,Fc1cccc(CNCc2ccco2)c1-c1cnc(N2CCC3(CCOC3)C2)cn1,,Rafat Kabir,FALSE,FALSE,FALSE,FALSE,FALSE,"This is the different combinations of the fragments x0425, and x0350.",,,x0425,,,,,,,FALSE,FALSE,3.812033848,0.23533171,2,,20/05/2020,,,-1,2,FALSE,12,10,71,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6af13d92-1,EDJ-MED-6af13d92,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Analogues to MAT-POS-916a2c5a-2 addressing non-ideal conformation in crystal structure round quinolone-CONHR bond. Matched triplet of compounds also to test if electronics at the peri position affects the C=O quinolone HBA with His 163,10.6,4.974694135,x0678,x11313,x11313,x11313,Quinolone,,quinolones,FALSE,FALSE,2.059403294,0,0,21/05/2020,21/05/2020,30/05/2020,21/07/2020,3,2,FALSE,770,3,238,34,34,MANUAL_POSSIBLY,13.12648649,13.94274865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6af13d92-2,EDJ-MED-6af13d92,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Analogues to MAT-POS-916a2c5a-2 addressing non-ideal conformation in crystal structure round quinolone-CONHR bond. Matched triplet of compounds also to test if electronics at the peri position affects the C=O quinolone HBA with His 163,,,x0678,x11276,x11276,x11276,Quinolone,,quinolones,FALSE,FALSE,2.09388583,0.2269886,2,,21/05/2020,30/05/2020,29/07/2020,3,2,FALSE,770,3,238,34,34,MANUAL_POSSIBLY,13.12648649,13.94274865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6af13d92-3,EDJ-MED-6af13d92,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Analogues to MAT-POS-916a2c5a-2 addressing non-ideal conformation in crystal structure round quinolone-CONHR bond. Matched triplet of compounds also to test if electronics at the peri position affects the C=O quinolone HBA with His 163,2.03,5.692503962,x0678,x11294,x11294,x11294,Quinolone,,quinolones,FALSE,FALSE,2.085209079,0,0,21/05/2020,21/05/2020,30/05/2020,29/07/2020,3,2,FALSE,770,3,238,34,34,MANUAL_POSSIBLY,13.12648649,13.94274865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-df342a3f-1,MIC-UNK-df342a3f,N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,More easily synthetisable analogues of MIC-UNK-e8a42ca9-1.,,,"x0107,x0830",,,,,,3-aminopyridine-like,FALSE,FALSE,2.976689735,0.3266439,2,,21/05/2020,,,-1,2,FALSE,287,2,60,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-df342a3f-2,MIC-UNK-df342a3f,Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,More easily synthetisable analogues of MIC-UNK-e8a42ca9-1.,,,"x0107,x0830",,,,,,3-aminopyridine-like,FALSE,FALSE,3.144831191,0.32584313,2,,21/05/2020,,,-1,2,FALSE,287,2,60,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-1,ASH-SAT-43770c7d,N#S1=CC(NC(=O)CCl)=CC(C(=O)N2CCSCC2)=C1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,,FALSE,FALSE,3.906513323,0.8198201,,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-2,ASH-SAT-43770c7d,C=CC1=CC=CS1(N)C1CCc2ccc(S(N)(=O)=O)cc2N1C,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,,FALSE,FALSE,4.444773598,0.90080225,,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-3,ASH-SAT-43770c7d,N=CC1CN(Cc2cccc(Cl)c2)CCO1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,,FALSE,FALSE,3.03284653,0.3404801,3,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-4,ASH-SAT-43770c7d,Cc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C(=O)C1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.352763348,0.17268306,1,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-5,ASH-SAT-43770c7d,Nc1csc(O)c1CN1CCN(C(=O)CCl)CC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.869200964,0.26364446,3,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-6,ASH-SAT-43770c7d,CCCC(Cl)C(=O)N1CCC(C(=O)N(C)C(C)C2=CCCC(C#N)=C2)CC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,,FALSE,FALSE,3.992043749,0.5028234,4,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-7,ASH-SAT-43770c7d,NCCC(CCl)C(=O)c1ccc2c(c1)[nH]c1cc(NC(=O)C3CCN(C(=O)CCl)CC3)ccc12,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,,FALSE,FALSE,3.208123586,0.352034,3,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-8,ASH-SAT-43770c7d,CC(=O)NCCC1=CC(C=O)(CCl)c2ccc(F)cc21,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,,FALSE,FALSE,3.625467817,0.7248729,,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-9,ASH-SAT-43770c7d,Cc1ccncc1NC(=O)CC#N,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,,TRUE,TRUE,2.228735904,0.028304912,0,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-SAT-43770c7d-10,ASH-SAT-43770c7d,Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1C,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,by eye x0104.,,,x0104,,,,,,piperazine-chloroacetamide,FALSE,FALSE,1.864029362,0.08423613,1,,21/05/2020,,,-1,2,FALSE,40,10,15,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-897caeb8-1,ABI-SAT-897caeb8,N#CC1=C(C=S)N=NC1=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0689.,,,x0689,,,,,,,FALSE,FALSE,4.295084751,0.6150046,,,21/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-897caeb8-2,ABI-SAT-897caeb8,CC(=O)C(=O)c1cpc(C#N)[nH]1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0689.,,,x0689,,,,,,,FALSE,FALSE,4.385081465,0.6896418,,,21/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-897caeb8-3,ABI-SAT-897caeb8,CCC(=O)S1=CN(C(=O)C#N)CC=C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0689.,,,x0689,,,,,,,FALSE,FALSE,5.147538717,0.34673488,4,,21/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-897caeb8-4,ABI-SAT-897caeb8,CC(=O)CC(=O)c1nnc(C#N)s1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0689.,,,x0689,,,,,,,FALSE,FALSE,3.303442827,0.17406715,1,,21/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-897caeb8-5,ABI-SAT-897caeb8,N#CC(CC(=O)C1N=CC(Cl)N1)C(N)=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0689.,,,x0689,,,,,,,FALSE,FALSE,5.163212722,0.5785918,4,,21/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-897caeb8-6,ABI-SAT-897caeb8,N#CC1=NN=C(C(=O)C(=O)F)C1O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0689.,,,x0689,,,,,,,FALSE,FALSE,4.630690332,1,,,21/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-647c7407-1,IAN-BAS-647c7407,O=C(NCc1cccc(C(=O)N2CCOCC2)c1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1,,Ian Craig,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z850169270",,,,,,,,,,TRUE,TRUE,2.400738426,0,0,,22/05/2020,30/05/2020,24/06/2020,3,2,FALSE,17,1,721,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-8ad3d156-1,IAN-BAS-8ad3d156,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1c1ccc2[nH]c(C(F)F)nc2c1,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z1892040131",,,,,,,,,,FALSE,FALSE,3.153834536,0.12429614,0,,22/05/2020,,,-1,2,FALSE,17,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-1,THO-SYG-98fc3427,O=C(CCl)N(c1ccc(CCO)cc1)C1C=CS(=O)(=O)C1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.214253323,0.16149719,1,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-2,THO-SYG-98fc3427,O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.206291873,0.16216353,1,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-3,THO-SYG-98fc3427,CS(=O)(=O)CCN(C(=O)CCl)c1ccc(CO)cc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,2.401091477,0.19808744,1,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-4,THO-SYG-98fc3427,CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.629970281,0.35418746,2,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-5,THO-SYG-98fc3427,CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.639506473,0.3637282,3,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-6,THO-SYG-98fc3427,CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.730140437,0.41522914,3,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-7,THO-SYG-98fc3427,CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.736427994,0.38506225,3,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-8,THO-SYG-98fc3427,Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1Cc1ccsc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.436928813,0.24142651,2,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-9,THO-SYG-98fc3427,Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1CCc1ccsc1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.422896101,0.31671655,3,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-10,THO-SYG-98fc3427,O=C(CCl)N(c1ccc(CO)c(Cc2ccsc2)c1)C1C=CS(=O)(=O)C1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.558865332,0.28690246,2,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THO-SYG-98fc3427-11,THO-SYG-98fc3427,O=C(CCl)N(c1ccc(CO)c(CCc2ccsc2)c1)C1C=CS(=O)(=O)C1,,Thomas Baikstis,FALSE,FALSE,FALSE,FALSE,FALSE,"Merging/linking warhead 1374 and fragments 305, 387.",,,"x0305,x0387,x0395,x1374",,,,,,,FALSE,FALSE,3.525883081,0.318269,3,,22/05/2020,,,-1,2,FALSE,30,11,54,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-8934678c-1,JOK-SYG-8934678c,CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1,,Jokin Carillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,Growing around fragment Mpro-x759 to reach new pocket.,,,x0759,,,,,,,FALSE,FALSE,2.702557603,0.2607517,2,,22/05/2020,,,-1,2,FALSE,1,1,56,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-1,SAD-SAT-edc8a235,O=C(CCl)NC1CCCCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,TRUE,TRUE,1.914445001,0,0,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-2,SAD-SAT-edc8a235,N#CC1CNC(=O)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,TRUE,TRUE,3.813268045,0,0,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-3,SAD-SAT-edc8a235,O=C(CCl)N1CCCSCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,FALSE,FALSE,2.509106043,0.08711106,0,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-4,SAD-SAT-edc8a235,N#CC1C=CC=CS1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,FALSE,FALSE,4.924738492,0.40263543,3,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-5,SAD-SAT-edc8a235,N#CCC(=O)NC1CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,TRUE,TRUE,2.278797238,0,0,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-6,SAD-SAT-edc8a235,C=CC(=O)N1CSC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,FALSE,FALSE,3.342394045,0.21719849,2,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-7,SAD-SAT-edc8a235,N#CC1CCN(C(=O)CCl)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,TRUE,TRUE,3.203929561,0.15452096,0,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-8,SAD-SAT-edc8a235,O=C(CCl)N1C=CC=NC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,FALSE,FALSE,3.792317718,0.620023,,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-9,SAD-SAT-edc8a235,N#CCS(N)(=O)=O,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,TRUE,TRUE,3.28967698,0,0,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-edc8a235-10,SAD-SAT-edc8a235,O=C1CN(C(=O)CCl)CN1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,"x0072,x0689",,,,,,,FALSE,FALSE,3.028279623,0.091665044,1,,22/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-1,SAD-SAT-89668ff1,N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,3-aminopyridine-like,FALSE,FALSE,2.93434519,0.21109852,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-2,SAD-SAT-89668ff1,NS(=O)(=O)c1cccc(C(=O)N2CCC(CNC(=O)CCl)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,,FALSE,FALSE,2.156483154,0.16151468,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-3,SAD-SAT-89668ff1,C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,3-aminopyridine-like,FALSE,FALSE,3.103283229,0.23619385,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-4,SAD-SAT-89668ff1,N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,,FALSE,FALSE,3.380896675,0.36968163,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-5,SAD-SAT-89668ff1,N#Cc1ccncc1-c1ccc(S(N)(=O)=O)c(C(N)=O)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,,FALSE,FALSE,2.513790989,0.16201663,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-6,SAD-SAT-89668ff1,N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,,FALSE,FALSE,2.948451444,0.19902879,1,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-7,SAD-SAT-89668ff1,N#CC1CCCC(C(=O)C(=O)Nc2cnccc2C(N)=O)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,3-aminopyridine-like,FALSE,FALSE,3.52033261,0.34799615,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-8,SAD-SAT-89668ff1,CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.668360602,0.29458508,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-9,SAD-SAT-89668ff1,N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,,FALSE,FALSE,3.004555665,0.18395668,2,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-89668ff1-10,SAD-SAT-89668ff1,N#CC1=c2ccccc2=CN(C(=O)C(=O)Nc2cc(C(F)(F)F)ccn2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 21st.",,,"x0072,x0736",,,,,,3-aminopyridine-like,FALSE,FALSE,3.240217039,0.26647934,3,,22/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-f7794817-1,ABI-SAT-f7794817,N#Cc1cs[nH]1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0305.,,,x0305,,,,,,,FALSE,FALSE,4.177239202,0.4089482,,,22/05/2020,,,-1,2,FALSE,88,4,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-f7794817-2,ABI-SAT-f7794817,N#CC1=C(CO)S1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0305.,,,x0305,,,,,,,FALSE,FALSE,4.057694842,0.4201894,,,22/05/2020,,,-1,2,FALSE,88,4,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-f7794817-3,ABI-SAT-f7794817,N#Cc1c(Cl)c1=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0305.,,,x0305,,,,,,,FALSE,FALSE,2.674133994,0.333032,3,,22/05/2020,,,-1,2,FALSE,88,4,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-f7794817-4,ABI-SAT-f7794817,N#CC1C(F)C1CO,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by x0305.,,,x0305,,,,,,,FALSE,FALSE,4.67215623,0.31460455,2,,22/05/2020,,,-1,2,FALSE,88,4,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-1,ASH-UNK-e28bb067,CC1C(O)C1C#N,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,TRUE,TRUE,4.150599864,0.22877446,0,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-2,ASH-UNK-e28bb067,N#CC(F)C(N)=O,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,FALSE,FALSE,3.932505843,0.15539642,1,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-3,ASH-UNK-e28bb067,NCC(=O)N1CNC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,FALSE,FALSE,3.310679759,0.24746026,3,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-4,ASH-UNK-e28bb067,O=C1NCO1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,FALSE,FALSE,2.962859152,0.17383695,2,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-5,ASH-UNK-e28bb067,O=C(CCl)N1C=NOC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,FALSE,FALSE,4.329050776,0.45839682,4,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-6,ASH-UNK-e28bb067,COC1CC1C#N,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,TRUE,TRUE,4.127749372,0.19729546,0,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-7,ASH-UNK-e28bb067,CSC1CC1C#N,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,TRUE,TRUE,4.654508077,0.2177833,0,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-8,ASH-UNK-e28bb067,NC1=CN(C(=O)CCl)C(=O)C1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,FALSE,FALSE,3.794674607,0.6855751,,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-9,ASH-UNK-e28bb067,N#CC1CN(C(=O)CCl)C1O,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,FALSE,FALSE,4.195521543,0.6791157,,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-e28bb067-10,ASH-UNK-e28bb067,CC(O)C1N=CNC1=O,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, tiny molecules.",,,x0689,,,,,,,FALSE,FALSE,4.536747821,0.32601875,2,,23/05/2020,,,-1,2,FALSE,40,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-BAY-1e910e25-1,KEN-BAY-1e910e25,CC(=O)O[C@@H]1OC[C@H]2C=C(C3(C)CCCCC3)CC[C@H]21,,Ken Hull,FALSE,FALSE,FALSE,FALSE,FALSE,docks well. GraA-10',,,,,,,,,,FALSE,FALSE,4.122219913,0.8705408,,,24/05/2020,,,-1,2,FALSE,4,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-09a74a47-1,IAN-BAS-09a74a47,Cc1c(C(=O)NCc2cccc(OCc3ccccn3)c2)sc2nc(Cc3ccccc3)[nH]c(=O)c12,,Ian Craig,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z424436044",,,,,,,,,,TRUE,TRUE,2.414361505,0.084856816,1,,24/05/2020,,,-1,2,FALSE,17,1,721,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-1,SAD-SAT-d8079f6f,CC1CN(C(=O)CCl)C(C)O1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,3.804191039,0.29908282,1,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-2,SAD-SAT-d8079f6f,CCC1OCCN1C(=O)CCl,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,3.4920911,0.234427,1,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-3,SAD-SAT-d8079f6f,O=C(CCl)N1CCCCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,1.887245191,1,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-4,SAD-SAT-d8079f6f,CC1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,2.039394182,0,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-5,SAD-SAT-d8079f6f,O=C(CCl)N1CCCCCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,1.860047483,1,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-6,SAD-SAT-d8079f6f,O=C(CCl)N1CCCCCCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,1.84241577,1,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-7,SAD-SAT-d8079f6f,CCN(C(=O)CCl)c1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,1.876208981,1,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-8,SAD-SAT-d8079f6f,CN(C(=O)CCl)c1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,1.867156946,1,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-9,SAD-SAT-d8079f6f,CN(C(=O)CCl)C1CCCCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,2.180428275,0,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-d8079f6f-10,SAD-SAT-d8079f6f,CC(C)N(C(=O)CCl)c1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, designed 10 molecules for class on May 23rd.",,,x0689,,,,,,,TRUE,TRUE,1.965501638,1,0,,24/05/2020,,,-1,2,FALSE,313,10,54,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-BAS-f6f91199-1,ERI-BAS-f6f91199,O=C(Cc1ccc(=O)[nH]c1)N1CC2CCCN(C(=O)Cc3ccc(=O)[nH]c3)C2C1,,Erik Gilberg,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z2631325197",,,,,,,,,,FALSE,FALSE,3.478354592,0.27884182,2,,24/05/2020,,,-1,2,FALSE,6,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DIS-UNK-55652835-1,DIS-UNK-55652835,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NCCCN(C)C)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking Affinity(Kcal/mol)= -8. 786. Docking. docking. docking.",,,,,,,,,,TRUE,TRUE,2.469017359,0,0,,24/05/2020,,,-1,2,FALSE,1878,4,151,48,48,MANUAL_POSSIBLY,13.86914894,21.08578511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-BAY-a5d2a46d-1,KEN-BAY-a5d2a46d,CC(=O)O[C@H]1OC[C@@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]21,,Ken Hull,FALSE,FALSE,FALSE,FALSE,FALSE,docks well. GraA-15,,,,,,,,,,FALSE,FALSE,4.505640211,0.80923563,,,24/05/2020,,,-1,2,FALSE,4,1,20,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-91609ae9-1,ALP-POS-91609ae9,Cc1nc[nH]c1CN1CCN(Cc2cccc(Cl)c2)C1=O,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Jag's SureChEMBL hits.,,,x0072,,,,,,,FALSE,FALSE,2.614280544,0.17152226,2,,24/05/2020,28/05/2020,21/07/2020,3,2,FALSE,893,3,24,4,4,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-91609ae9-2,ALP-POS-91609ae9,Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Jag's SureChEMBL hits.,,,x0072,,,,,,,FALSE,FALSE,2.487694077,0.2413296,3,,24/05/2020,28/05/2020,21/07/2020,3,2,FALSE,893,3,24,4,4,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-91609ae9-3,ALP-POS-91609ae9,O=C1N(Cc2cccc(Cl)c2)CCN1c1nccc2[nH]ncc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Jag's SureChEMBL hits.,4.56,5.341035157,x0072,,,,,,,FALSE,FALSE,2.568441495,0.09076575,1,25/05/2020,25/05/2020,28/05/2020,30/06/2020,3,2,FALSE,893,3,24,4,4,UNKNOWN,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-BAS-50567787-1,ERI-BAS-50567787,Cc1ncc2c(n1)CCC(NC(=O)NCc1cccc(N3C(=O)NC4(CCCC4)C3=O)c1)C2,,Erik Gilberg,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z2181647498",,,,,,,,,,TRUE,TRUE,3.687419819,0,0,,25/05/2020,30/05/2020,24/06/2020,3,2,FALSE,6,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-43e7cce2-1,BEN-BAS-43e7cce2,CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z1014758736",,,,,,,,,,TRUE,TRUE,3.077858651,0.16106313,1,,25/05/2020,,,-1,2,FALSE,26,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-1,ABI-SAT-2adc218e,N#CC1C=NN=S1C(F)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,5.778251517,0.72789615,,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-2,ABI-SAT-2adc218e,NC1CC1C(F)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,TRUE,TRUE,3.63687946,0,0,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-3,ABI-SAT-2adc218e,N#CC1CCC(O)CC1=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,3.995139822,0.2806611,2,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-4,ABI-SAT-2adc218e,N#CC1C2C1C2C(F)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,4.368085258,0.4313719,3,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-5,ABI-SAT-2adc218e,CC1C(C#N)C1C(N)=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,4.269838831,0.23988983,1,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-6,ABI-SAT-2adc218e,NC1C(=O)C1CO,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,3.774460256,0.27303457,2,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-7,ABI-SAT-2adc218e,N#CCF,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,TRUE,TRUE,3.544876893,1,0,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-8,ABI-SAT-2adc218e,N#CCC1C(O)C1F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,4.376299857,0.4215917,3,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-9,ABI-SAT-2adc218e,N#CC1C(O)C1C(N)=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,4.295719099,0.29172337,1,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-2adc218e-10,ABI-SAT-2adc218e,N#CC1CC(C(F)(F)F)C1O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules doodles and x0991.,,,x0991,,,,,,,FALSE,FALSE,4.377466918,0.22743106,1,,25/05/2020,,,-1,2,FALSE,88,10,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-1,ABI-SAT-128a7dc3,CC1CC(C#N)C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,TRUE,TRUE,3.085808202,0.083600104,0,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-2,ABI-SAT-128a7dc3,N#CCC(O)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,FALSE,FALSE,3.644537614,0.18447527,2,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-3,ABI-SAT-128a7dc3,CC(F)C#N,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,TRUE,TRUE,3.530290894,0.15567327,0,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-4,ABI-SAT-128a7dc3,N#CC(F)C1CC1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,TRUE,TRUE,3.843580504,0.15329984,0,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-5,ABI-SAT-128a7dc3,N#CC1C(F)C1CN,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,FALSE,FALSE,4.827727659,0.34161884,2,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-6,ABI-SAT-128a7dc3,CS(=O)(=O)C1=C(Cl)CC(CCN)=C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,FALSE,FALSE,3.546804456,0.490411,4,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-7,ABI-SAT-128a7dc3,CS(=O)(=O)C1=C(Cl)CC(C#N)C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,FALSE,FALSE,4.089991531,0.4265023,2,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-8,ABI-SAT-128a7dc3,N#CC1CC1C(O)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,FALSE,FALSE,4.517252086,0.44263366,3,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-9,ABI-SAT-128a7dc3,N#CC1CCCC(C(F)(F)F)C(O)CC1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,FALSE,FALSE,3.854699261,0.40359467,3,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-128a7dc3-10,ABI-SAT-128a7dc3,N#CC1CCCC(F)CC1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x2119(not listed).,,,,,,,,,,FALSE,FALSE,3.597200445,0.20279609,1,,25/05/2020,,,-1,2,FALSE,88,10,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-b9f02a42-1,JOK-SYG-b9f02a42,CNCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,770+104+possible interaction with Asp187.,,,"x0104,x0770",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.6514107,0.24835794,2,,25/05/2020,,,-1,2,FALSE,10,3,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-b9f02a42-2,JOK-SYG-b9f02a42,CNCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,770+104+possible interaction with Asp187.,,,"x0104,x0770",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.686472766,0.28900102,3,,25/05/2020,,,-1,2,FALSE,10,3,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOK-SYG-b9f02a42-3,JOK-SYG-b9f02a42,COCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1,,Jokin Carrillo Arregui,FALSE,FALSE,FALSE,FALSE,FALSE,770+104+possible interaction with Asp187.,,,"x0104,x0770",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.650070413,0.25898746,3,,25/05/2020,,,-1,2,FALSE,10,3,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-3cb25904-1,ABI-SAT-3cb25904,CC(N)CC#N,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x0991.,,,x0991,,,,,,,TRUE,TRUE,3.681667465,0,0,,25/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-3cb25904-2,ABI-SAT-3cb25904,CS(=O)(=O)CC1CCC(C#N)C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x0991.,,,x0991,,,,,,,FALSE,FALSE,3.783984453,0.28912646,1,,25/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-3cb25904-3,ABI-SAT-3cb25904,N#CCC(F)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x0991.,,,x0991,,,,,,,TRUE,TRUE,3.282371098,0,0,,25/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-3cb25904-4,ABI-SAT-3cb25904,CC1C(C#N)C1C(F)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x0991.,,,x0991,,,,,,,TRUE,TRUE,4.418428124,0.24981588,0,,25/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-3cb25904-5,ABI-SAT-3cb25904,CC1C(C#N)C1S(C)(=O)=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x0991.,,,x0991,,,,,,,FALSE,FALSE,4.441124739,0.41707635,2,,25/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-3cb25904-6,ABI-SAT-3cb25904,N#CC1CC1F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x0991.,,,x0991,,,,,,,FALSE,FALSE,4.17602767,0.1983049,0,,25/05/2020,,,-1,2,FALSE,88,6,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-4a04da85-1,ABI-SAT-4a04da85,NC1=CS(=O)(=O)C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x1012(not listed).,,,,,,,,,,FALSE,FALSE,3.776173813,0.273229,3,,25/05/2020,,,-1,2,FALSE,88,1,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-1,SAD-SAT-bc31ec01,O=C(CCl)N1CCN(Cc2cscc2Cl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.587742543,0.08338724,1,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-2,SAD-SAT-bc31ec01,O=C(CCl)N1CCS(=O)(=O)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,,TRUE,TRUE,2.629925696,0,0,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-3,SAD-SAT-bc31ec01,O=C(CCl)N1CCN(S(=O)(=O)C2CSCC(CCl)S2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.174968541,0.7910431,,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-4,SAD-SAT-bc31ec01,O=C(CCl)N1CCN(S(=O)(=O)c2cpcc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.143859572,0.5072432,3,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-5,SAD-SAT-bc31ec01,O=C(CCl)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.180232284,0.08509313,1,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-6,SAD-SAT-bc31ec01,O=C(CCl)N1CCN2c3cc(F)ccc3SC2C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.361396325,0.6719167,,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-7,SAD-SAT-bc31ec01,O=C(CCl)N1CCN(CC2=CC3OCOC3C=C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.776004641,0.3281274,2,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-8,SAD-SAT-bc31ec01,O=C(CCl)N1CCN(S(=O)(=O)C2=CC3OCOC3C=C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.828363953,0.8968893,,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-9,SAD-SAT-bc31ec01,CC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,,FALSE,FALSE,2.454029417,0.13008751,1,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-bc31ec01-10,SAD-SAT-bc31ec01,N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, 10 molecules designed for class on May 25th. Inspired by x0104, x0195 and x0177 (x0177 not listed in list).",,,"x0104,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.395231213,0.091145545,1,,25/05/2020,,,-1,2,FALSE,313,10,117,21,21,MANUAL_POSSIBLY,1.082727273,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BOW-UNK-ca7e31b7-1,BOW-UNK-ca7e31b7,CNC(=O)C(=O)CN(Cc1c[nH]nn1)C(=O)[C@@H](C[C@@H]1CCNC1=O)c1cc(=O)c2c(O)cc(O)cc2o1,,Bowen Tang,FALSE,FALSE,FALSE,FALSE,FALSE,"come from an AI-aided covalent inhibitor discovery project ""AI-aided targeted covalent inhibitors design against SARAS-COV-2"".",,,,,,,,,,FALSE,FALSE,4.468348704,0.6321654,6,,25/05/2020,,,-1,2,FALSE,1,1,130,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-2e40074f-1,MAD-UNK-2e40074f,O=C(c1ccc(-c2ccc(Cl)cc2)o1)C(F)(F)c1cncc(Br)c1,,Madhusudan Verma,FALSE,FALSE,FALSE,FALSE,FALSE,Docking. docking.,,,,,,,,,,FALSE,FALSE,2.634090669,0.2818784,3,,25/05/2020,,,-1,2,FALSE,13,2,47,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-1,JON-UNI-2a110085,CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,,FALSE,FALSE,4.138734544,0.6642894,4,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-2,JON-UNI-2a110085,C=C/C(=C1/CNC=C1[C@H](C)NC[C@@H]1CCC[C@H]1N)S(N)(=O)=O,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,,FALSE,FALSE,4.822737961,0.841532,,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-3,JON-UNI-2a110085,CNC(=O)C1C=NC(CCc2cnc(C#N)c(CC(=O)N3CCC(C)C3)c2)=C(N)C1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,,FALSE,FALSE,4.183689177,0.9139195,,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-4,JON-UNI-2a110085,CNC(=O)C1C=CC(NC[C@@H]2CCC[C@H]2N)=NC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,,FALSE,FALSE,4.438714781,0.85740733,,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-5,JON-UNI-2a110085,CCNC(=O)c1ccc(N2CCN(C(C(=O)Nc3ccc(Cl)cc3)C3CCC(O)CC3)CC2)cc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,3-aminopyridine-like,FALSE,FALSE,2.82903298,0.40976766,3,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-6,JON-UNI-2a110085,CNC(=O)N1C=C(CO)C(NCC(=O)NC2CCCC2)=CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,,FALSE,FALSE,3.235355119,0.77198786,,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-7,JON-UNI-2a110085,CCC(CNc1ccc(Cl)cc1)C(C)C,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,,FALSE,FALSE,2.456720993,0.15070674,0,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-2a110085-8,JON-UNI-2a110085,CCC1=C(C2CCC(O)CC2)CNC(C2CCCC2)=C1C(=O)NC1C=CC=CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0691,,,,,,,FALSE,FALSE,3.985289421,0.6554233,,,26/05/2020,,,-1,2,FALSE,160,8,421,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-27442b71-1,ABI-SAT-27442b71,Cc1[nH]sc1C#N,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x1012(not listed).,,,,,,,,,,FALSE,FALSE,4.137448688,0.40988082,,,26/05/2020,,,-1,2,FALSE,88,4,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-27442b71-2,ABI-SAT-27442b71,CS(=O)(=O)C1=NC=CC(O)N1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x1012(not listed).,,,,,,,,,,FALSE,FALSE,4.445007917,0.82886404,,,26/05/2020,,,-1,2,FALSE,88,4,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-27442b71-3,ABI-SAT-27442b71,CS(=O)(=O)C1=NC=C(c2ccc(C(N)=O)cc2)CN1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x1012(not listed).,,,,,,,,,,FALSE,FALSE,2.962042139,0.16613002,2,,26/05/2020,,,-1,2,FALSE,88,4,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-27442b71-4,ABI-SAT-27442b71,NC(=O)C1=NCC(C2=CS(=O)(=O)CN2)=N1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by x1012(not listed).,,,,,,,,,,FALSE,FALSE,4.411489592,0.70043975,,,26/05/2020,,,-1,2,FALSE,88,4,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-BAY-d83a0d65-1,KEN-BAY-d83a0d65,CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2CC([C@]3(C)CCCC(C)(C)C3)=CC[C@@H]12,,Kenneth Hull,FALSE,FALSE,FALSE,FALSE,FALSE,Docking score is good. GraA-4,,,,,,,,,,FALSE,FALSE,4.541762857,0.87498116,,,26/05/2020,,,-1,2,FALSE,2,1,30,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-1,JON-UNI-93996c9d,COc1ccc(N(C)C(=O)c2ccccn2)cc1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,TRUE,TRUE,1.917387224,0.052993894,0,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-2,JON-UNI-93996c9d,C=C(CC)N(C(=O)c1ccccn1)c1ccc(OC)c(OC)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,2.49744434,0.23604634,2,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-3,JON-UNI-93996c9d,O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,3.230982168,0.31801975,3,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-4,JON-UNI-93996c9d,COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,3.257710616,0.42191127,3,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-5,JON-UNI-93996c9d,CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,TRUE,TRUE,2.115638034,0.05326911,0,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-6,JON-UNI-93996c9d,COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,3.251673337,0.42651653,3,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-7,JON-UNI-93996c9d,COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,4.05212765,0.8237554,,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-8,JON-UNI-93996c9d,C=C(F)S1=NN(C(=O)c2ccccn2)CC(O)(F)C1c1ccc(SC)c(OC)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,4.58949914,0.9874642,,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-9,JON-UNI-93996c9d,COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,4.36062952,0.9971973,,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-10,JON-UNI-93996c9d,c1ccc(C2CC2c2ccc3c(c2)OCCO3)nc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,2.97122979,0.24738106,1,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-11,JON-UNI-93996c9d,COc1ccc(C2CC2C(F)c2ccccn2)cc1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,3.323443608,0.3606431,1,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-93996c9d-12,JON-UNI-93996c9d,COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Used machine learning to make an adventurous exploration of the chemical space around the most potent molecule from the Covid Moonshot activity data, i. e. MAT-POS-916a2c5a-1. Analysis with SwissADME to submit a physicochemical diverse selection of molecules. Several of the molecules predicted by the model were already in the moonshot database In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,2.763806689,0.46359366,3,,26/05/2020,,,-1,2,FALSE,160,12,388,58,58,MANUAL_POSSIBLY,13.71,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-1,JON-UNI-4b544d07,CNC(=O)C1C=CC(N[C@@H]2O[C@H](CO)CCS2)=CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,,FALSE,FALSE,4.782349957,1,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-2,JON-UNI-4b544d07,CNC(=O)C1C=CC(C2=COC(C)CN2C(=O)N2CCN([C@@H]3CCC[C@H]3N(C)CCOC)CC2)=NC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,,FALSE,FALSE,4.807867161,1,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-3,JON-UNI-4b544d07,CS(=O)(=O)C1CCc2c(Cl)cccc2C1N,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,,FALSE,FALSE,3.422538907,0.30262092,1,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-4,JON-UNI-4b544d07,CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,,FALSE,FALSE,4.885091932,1,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-5,JON-UNI-4b544d07,CCC(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1C(F)(F)F,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411367191,0.32599056,1,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-6,JON-UNI-4b544d07,CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,,TRUE,TRUE,1.705255986,0.053177737,0,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-7,JON-UNI-4b544d07,CNC(=O)C1C=CC(/C(=C/N(C)C(=O)[C@@H]2CCCC[C@H]2CC(C)S(N)(=O)=O)SC)=N1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,,FALSE,FALSE,4.996588056,1,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-4b544d07-8,JON-UNI-4b544d07,O=C(c1ccc(C2=CCCC2)cc1)N1C=CC=CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,x0705,,,,,,,FALSE,FALSE,2.73641735,0.20409039,3,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-BAY-2a84be4b-1,KEN-BAY-2a84be4b,CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2CC([C@@]3(C)CCCC(C)(C)C3)=CC[C@@H]12,,Kenneth Hull,FALSE,FALSE,FALSE,FALSE,FALSE,Docking score good. GraA-3,,,,,,,,,,FALSE,FALSE,4.541762857,0.8769307,,,26/05/2020,,,-1,2,FALSE,2,1,27,4,4,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-e641dd33-1,ABI-SAT-e641dd33,CC(C#N)S(C)(=O)=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my older molecule doodles.,,,,,,,,,,TRUE,TRUE,3.490421118,0,0,,26/05/2020,,,-1,2,FALSE,88,5,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-e641dd33-2,ABI-SAT-e641dd33,N#CC(C(F)(F)F)S(N)(=O)=O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my older molecule doodles.,,,,,,,,,,FALSE,FALSE,4.011138318,0.18749669,1,,26/05/2020,,,-1,2,FALSE,88,5,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-e641dd33-3,ABI-SAT-e641dd33,CS(=O)(=O)C(C#N)C(F)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my older molecule doodles.,,,,,,,,,,FALSE,FALSE,3.915791573,0.16538598,0,,26/05/2020,,,-1,2,FALSE,88,5,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-e641dd33-4,ABI-SAT-e641dd33,N#CC(C(F)(F)F)S(=O)(=O)C1CN=CN1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my older molecule doodles.,,,,,,,,,,FALSE,FALSE,4.974830004,0.9865564,,,26/05/2020,,,-1,2,FALSE,88,5,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-e641dd33-5,ABI-SAT-e641dd33,N#CC(C(F)(F)F)S(=O)(=O)C1CC1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my older molecule doodles.,,,,,,,,,,FALSE,FALSE,3.907576475,0.19896011,1,,26/05/2020,,,-1,2,FALSE,88,5,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-d468bb5b-1,AHN-SAT-d468bb5b,O=C(Nc1cccnc1)Nc1cccc(-c2ccnc(N3CCC4(CCOC4)C3)c2)c1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, x0434 joined with x0425.",,,"x0425,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.44926921,0.23053376,1,,26/05/2020,,,-1,2,FALSE,35,1,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-1,SAD-SAT-1b030f84,N=C(N)CCl,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,,TRUE,TRUE,2.985579431,0,0,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-2,SAD-SAT-1b030f84,O=C(CCl)NCc1cn(F)nn1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,,FALSE,FALSE,3.242860443,0.6110248,,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-3,SAD-SAT-1b030f84,NS(=O)(=O)c1ccncc1NC(=O)C(=O)c1cccc(Cl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,3-aminopyridine-like,FALSE,FALSE,2.337708742,0.08630935,1,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-4,SAD-SAT-1b030f84,CS1=NC(CC(=O)N2CCN(C(=O)CCl)CC2)C=C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.222671987,0.8748554,,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-5,SAD-SAT-1b030f84,O=C(CCl)N1CCN(C(=O)c2cscc2Cl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.529956349,0.08572687,1,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-6,SAD-SAT-1b030f84,O=C(C(=O)N1CSCN(C(=O)CCl)C1)c1cccc(Cl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,,FALSE,FALSE,2.87573301,0.64710987,,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-7,SAD-SAT-1b030f84,O=C(CCl)N1CS(=O)(=O)CC2CSC=C21,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,,FALSE,FALSE,4.484811049,0.78205246,,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-8,SAD-SAT-1b030f84,NS(=O)(=O)CC(=O)N1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.40555889,0.09203435,1,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-9,SAD-SAT-1b030f84,O=C(CCl)N1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.188978561,0,0,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1b030f84-10,SAD-SAT-1b030f84,N#CC1CN(C(=O)Cn2cccn2)CCO1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by x0991, x1132, x1226, x2469, x1493 and x1392 (x1226 ,x1132 and x2469 not listed in list).",,,"x0991,x1392,x1493",,,,,,,TRUE,TRUE,3.309008068,0.12286302,0,,26/05/2020,,,-1,2,FALSE,313,10,110,19,19,MANUAL_POSSIBLY,-1.586666667,13.14766667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-1,JON-UNI-57097b3f,CC1=C(N2CCN(C(=O)O)CC2)CNC(C#N)=C1C[C@@]1(C)CCCC(C)(C)C1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,3.951487439,0.7340268,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-2,JON-UNI-57097b3f,FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,2.093089884,0.08349197,1,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-3,JON-UNI-57097b3f,CNC(=O)N1CCN(C(C)=C(CO)SC)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,3.029311063,0.58963925,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-4,JON-UNI-57097b3f,CNC(=O)N1C=CC(NC([C@@H]2CCCC[C@H]2N)S(N)(=O)=O)=CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,4.622106354,1,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-5,JON-UNI-57097b3f,C[C@H](CC(F)=CCNC1CCC(O)CC1)C1=CNCC1=CC=CN,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,4.533037685,0.6203103,8,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-6,JON-UNI-57097b3f,O=C(N1CCOCC1)N1CCN(CCCn2c(=O)[nH]c3ccccc32)C1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,2.525108437,0.18037786,1,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-7,JON-UNI-57097b3f,CC(O)C[C@](C)(C1=NC(O)=CC1)[C@@H]1CCC[C@H]1[C@@H]1CCC[C@H]1NC(=O)O,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,4.931259468,1,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-57097b3f-8,JON-UNI-57097b3f,CC(=O)Nc1ccc(C=C(F)CNCC2=CCC(CC=C(F)CCN)C=C2)cc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"USRCAT comparison with oligopeptide transition state from the quantum corona project, an important addition to previous work is the use of tethered conformations with respect to the TS. If the tethered minimisation fails, the candidate molecule is rejected - which seems to be a strong/interesting filter for relevant molecules. I severely reduced the allowed SAscores as well In collaboration with Jeriek van Den Abeele",,,,,,,,,,FALSE,FALSE,3.936751857,1,,,26/05/2020,,,-1,2,FALSE,160,8,420,65,65,MANUAL_POSSIBLY,15.93229167,11.60275833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-9ef79f6c-1,IAN-BAS-9ef79f6c,O=C(NCCc1ccc2c(c1)CCO2)NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1,,Ian Craig,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z2180394362",,,,,,,,,,TRUE,TRUE,3.023639309,0,0,,26/05/2020,30/05/2020,30/06/2020,3,2,FALSE,17,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-95eab675-1,ABI-SAT-95eab675,Cn1cc(C#N)s1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules; May 26.,,,,,,,,,,FALSE,FALSE,3.922338971,0.48122966,,,26/05/2020,,,-1,2,FALSE,88,6,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-95eab675-2,ABI-SAT-95eab675,N#CC1=NNC1O,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules; May 26.,,,,,,,,,,FALSE,FALSE,4.947942042,0.650867,,,26/05/2020,,,-1,2,FALSE,88,6,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-95eab675-3,ABI-SAT-95eab675,N#CC1=NCC1F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules; May 26.,,,,,,,,,,FALSE,FALSE,4.928265929,0.49478963,4,,26/05/2020,,,-1,2,FALSE,88,6,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-95eab675-4,ABI-SAT-95eab675,N#CC1=NCC1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules; May 26.,,,,,,,,,,FALSE,FALSE,3.691308433,0.32153347,3,,26/05/2020,,,-1,2,FALSE,88,6,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-95eab675-5,ABI-SAT-95eab675,CC1C(N)C1C#N,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules; May 26.,,,,,,,,,,TRUE,TRUE,4.327684027,0.2497786,0,,26/05/2020,,,-1,2,FALSE,88,6,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-95eab675-6,ABI-SAT-95eab675,CC1CCCC(C#N)CC1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my old molecules; May 26.,,,,,,,,,,TRUE,TRUE,3.10674495,0,0,,26/05/2020,,,-1,2,FALSE,88,6,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c79fcd02-1,MAT-POS-c79fcd02,COc1cc(OC)cc(Oc2cccc(CNC(=O)Cn3nnc4ccccc43)c2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Molecule that was shipped with Enamine shipment 7 that was never entered into system no fragments known to be used,,,,,,,,,,TRUE,TRUE,2.164876011,0,0,,26/05/2020,,26/05/2020,2,2,FALSE,862,1,115,20,20,MANUAL_POSSIBLY,12.05666667,9.941433333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-1,ALP-POS-c0c213c9,COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Triazole series suggested by Robert Glen,38.8,4.411168274,x0072,x11757,x11757,x11757,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.603125246,0.192126,2,27/05/2020,27/05/2020,26/05/2020,22/09/2020,4,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-2,ALP-POS-c0c213c9,COc1ccc2nnc(CC(=O)N(CC(=O)N3CCNCC3)c3ccc(-c4ccncc4)cc3)n2c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Triazole series suggested by Robert Glen,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.814659087,0.2507234,2,,27/05/2020,26/05/2020,,-1,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-3,ALP-POS-c0c213c9,O=C(CN(C(=O)Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1)N1CCNCC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.397943246,0.13248162,1,27/05/2020,27/05/2020,26/05/2020,19/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-4,ALP-POS-c0c213c9,NCc1cn(CC(=O)N(Cc2cscn2)c2ccc(-c3ccccc3)nc2)nn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.71558655,0.13408977,1,27/05/2020,27/05/2020,26/05/2020,19/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-5,ALP-POS-c0c213c9,NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.429238315,0.13346446,1,27/05/2020,27/05/2020,26/05/2020,05/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-6,ALP-POS-c0c213c9,CC(C)(C(N)=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,3.17,5.498940738,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.606321711,0.13140398,1,27/05/2020,27/05/2020,26/05/2020,20/01/2021,5,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-7,ALP-POS-c0c213c9,NCc1cn(CC(=O)N(CC(=O)N2CCNCC2)c2ccc(-c3ccccc3)cc2)nn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.554009385,0.1657178,2,27/05/2020,27/05/2020,26/05/2020,19/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-8,ALP-POS-c0c213c9,O=C(Cn1nnc2c1CCNC2)N(CC1CCOC1)c1ccc(-c2ccccc2)cc1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Triazole series suggested by Robert Glen,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.280570989,0.23288149,1,,27/05/2020,26/05/2020,,-1,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-9,ALP-POS-c0c213c9,Cn1cnc(CN(C(=O)c2cnnn2-c2ccccc2)c2ccc(OCc3ccccc3)cc2)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,,,x0072,,,,,,,FALSE,FALSE,2.596708088,0.14185077,1,,27/05/2020,26/05/2020,14/07/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-10,ALP-POS-c0c213c9,O=C(CN(C(=O)Cc1cccnc1)c1ccc(-c2ncccn2)cc1)N1CCNCC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.498161861,0.14004153,1,27/05/2020,27/05/2020,26/05/2020,22/09/2020,4,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-11,ALP-POS-c0c213c9,NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-n3cnnc3)cc2)nn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.863686907,0.1337417,1,27/05/2020,27/05/2020,26/05/2020,19/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-12,ALP-POS-c0c213c9,NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(N3CCOCC3)cc2)nn1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Triazole series suggested by Robert Glen,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.631576234,0.08634819,1,,27/05/2020,26/05/2020,14/07/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-13,ALP-POS-c0c213c9,O=C(Cn1nnc2ccccc21)N(CC1CCOC1)c1ccc(C2CCNCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.072481356,0.16189492,1,27/05/2020,27/05/2020,26/05/2020,05/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-14,ALP-POS-c0c213c9,Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Triazole series suggested by Robert Glen,,,x0072,x11164,x11164,x11164,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.389820759,0.12974487,1,,27/05/2020,26/05/2020,14/07/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-15,ALP-POS-c0c213c9,O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1cnc(-c2ccccc2)nc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.448192188,0.13950498,1,27/05/2020,27/05/2020,26/05/2020,19/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-16,ALP-POS-c0c213c9,O=C(CN(C(=O)Cn1ccnn1)c1ccc(N2CCOCC2)cc1)N1CCNCC1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Triazole series suggested by Robert Glen,100,4,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.694353578,0.13502826,1,27/05/2020,27/05/2020,26/05/2020,20/01/2021,5,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-17,ALP-POS-c0c213c9,O=C(CN(C(=O)Cn1nnc2ccc(O)cc21)c1cnc(-c2ccccc2)nc1)N1CCNCC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Triazole series suggested by Robert Glen,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.81033533,0.19616842,3,,27/05/2020,26/05/2020,,-1,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-18,ALP-POS-c0c213c9,O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1ccc(-n2cnnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.56311357,0.13422625,1,27/05/2020,27/05/2020,26/05/2020,19/08/2020,3,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-19,ALP-POS-c0c213c9,O=C(CN(C(=O)Cc1cccnc1)c1ccc(-n2cnnc2)cc1)N1CCNCC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Triazole series suggested by Robert Glen,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.674035921,0.13515061,1,,27/05/2020,26/05/2020,,-1,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c0c213c9-20,ALP-POS-c0c213c9,O=C(CN(C(=O)Cn1ccnn1)c1ccc(-c2ccccn2)cc1)N1CCNCC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Triazole series suggested by Robert Glen,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.634676655,0.13581523,1,27/05/2020,27/05/2020,26/05/2020,20/01/2021,5,2,FALSE,893,20,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c59291d4-1,ALP-POS-c59291d4,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Old SARS inhibitors, synthesised by Sai.",5.32,5.274088368,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.255218754,0.12949833,0,27/05/2020,27/05/2020,16/04/2020,30/06/2020,3,2,FALSE,893,8,42,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c59291d4-2,ALP-POS-c59291d4,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Old SARS inhibitors, synthesised by Sai.",1.63,5.787812396,x0072,x10871,x10871,x10871,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.356732388,0.13020636,1,27/05/2020,27/05/2020,16/04/2020,30/06/2020,3,2,FALSE,893,8,42,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c59291d4-3,ALP-POS-c59291d4,O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Old SARS inhibitors, synthesised by Sai.",3.99,5.399027104,x0072,x10870,x10870,x10870,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.364406781,0.12980542,0,27/05/2020,27/05/2020,16/04/2020,30/06/2020,3,2,FALSE,893,8,42,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c59291d4-4,ALP-POS-c59291d4,CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Old SARS inhibitors, synthesised by Sai.",4.33,5.363512104,x0072,x10820,x10820,x10820,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.378978347,0.12939882,1,27/05/2020,27/05/2020,16/04/2020,30/06/2020,3,2,FALSE,893,8,42,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c59291d4-5,ALP-POS-c59291d4,O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12,O=CC1=C2C=CNC2=CC=C1,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Old SARS inhibitors, synthesised by Sai. Short SAR proposed on active compound ALP-POS-c59291d4-5",0.05,7.301029996,,x10812,x10812,x10812,Moonshot - other active site,,activated-ester,FALSE,FALSE,2.243435517,0,0,27/05/2020,27/05/2020,16/04/2020,30/06/2020,3,2,FALSE,893,8,207,83,83,MANUAL_POSSIBLY,26.11050633,22.34553291,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c59291d4-6,ALP-POS-c59291d4,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Old SARS inhibitors, synthesised by Sai.",3.14,5.503070352,x0072,,,,,,Ugi,FALSE,FALSE,2.908555548,0,0,27/05/2020,27/05/2020,16/04/2020,30/06/2020,3,2,FALSE,893,8,42,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-521a29d8-1,MAD-UNK-521a29d8,Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking.,,,,,,,,,Isatins,FALSE,FALSE,2.413111525,0.19696581,2,,27/05/2020,,,-1,2,FALSE,1878,1,10,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-30e287c1-1,ABI-SAT-30e287c1,N#Cc1c[nH]c2ccc(F)cc12,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my teacher's molecules(MAK-UNK-be5ffcbc).,,,,,,,,,,TRUE,TRUE,2.203771878,0,0,,27/05/2020,,,-1,2,FALSE,88,3,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-30e287c1-2,ABI-SAT-30e287c1,O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my teacher's molecules(MAK-UNK-be5ffcbc).,,,,,,,,,,FALSE,FALSE,2.216398824,0.20085375,2,,27/05/2020,,,-1,2,FALSE,88,3,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-30e287c1-3,ABI-SAT-30e287c1,N#Cc1c[nH]c2c(O)cc(F)cc12,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by my teacher's molecules(MAK-UNK-be5ffcbc).,,,,,,,,,,FALSE,FALSE,2.797732058,0.19137463,1,,27/05/2020,,,-1,2,FALSE,88,3,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-BAS-962ecb40-1,ERI-BAS-962ecb40,O=C(NCCNc1ccncc1)c1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1,,Erik Gilberg,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z757872544",,,,,,,,,,TRUE,TRUE,2.145388085,0.054608803,0,,27/05/2020,30/05/2020,30/06/2020,3,2,FALSE,6,1,721,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAL-TAK-9a9c9ad0-1,MAL-TAK-9a9c9ad0,Cc1cnc(C(=O)N[C@@H](CC2CCC2)C(=O)C(N)=O)cc1C(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C,,Mallareddy Komandla,FALSE,FALSE,FALSE,FALSE,FALSE,Nicely fitting in the MPro pocket and forming covalent bond with Cysteine 145 and other hydrogen bonds with back bone Having MW<500 with 3 H-Bond donors,,,,,,,,,,FALSE,FALSE,3.65995296,0.47690687,3,,27/05/2020,,,-1,2,FALSE,1,1,153,27,27,MANUAL_POSSIBLY,56.59965517,18.45125862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-BAS-bd3ef700-1,ERI-BAS-bd3ef700,Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1,,Erik Gilberg,FALSE,TRUE,TRUE,TRUE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z1529605835",,,,,,,,,,TRUE,TRUE,2.332722839,0,0,,27/05/2020,30/05/2020,24/06/2020,3,2,FALSE,6,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-BAS-37e2bb46-1,ERI-BAS-37e2bb46,O=C(NCc1coc2ccccc12)C1CCc2nnc(-c3ccc(O)cc3)n2C1,,Erik Gilberg,FALSE,TRUE,TRUE,TRUE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z2221461390",,,,,,,,,,TRUE,TRUE,2.977828626,0,0,,27/05/2020,30/05/2020,24/06/2020,3,2,FALSE,6,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-37d087dc-1,ABI-SAT-37d087dc,N#CCS(=O)(=O)C1CN=CN1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by old molecules.,,,,,,,,,,FALSE,FALSE,4.697555715,0.657191,,,27/05/2020,,,-1,2,FALSE,88,1,28,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-eabb9599-1,BEN-BAS-eabb9599,CC1(C)NC(=O)N(Cc2ccc(CNC(=O)C(=O)NCc3cc4ccccc4[nH]3)cc2)C1=O,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z2043011475",,,,,,,,,,TRUE,TRUE,2.488126901,0.05498161,0,,27/05/2020,,,-1,2,FALSE,26,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-1,SAD-SAT-6b5a89f0,O=C(CCl)NC1=CSCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,FALSE,FALSE,3.612327608,0.39595225,4,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-2,SAD-SAT-6b5a89f0,O=C(CCl)N1CCOC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,TRUE,TRUE,2.802772623,0.08796106,0,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-3,SAD-SAT-6b5a89f0,N#CC1=NCN(C(=O)CCl)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,FALSE,FALSE,3.857754182,0.35528582,3,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-4,SAD-SAT-6b5a89f0,N#CC1CN(C(=O)CCl)CO1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,FALSE,FALSE,4.13218033,0.35117888,3,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-5,SAD-SAT-6b5a89f0,N#CC1CN(C(=O)CCl)CS1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,FALSE,FALSE,4.350788023,0.43388835,3,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-6,SAD-SAT-6b5a89f0,O=C(CCl)N1CSCCO1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,FALSE,FALSE,3.82307596,0.27024758,3,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-7,SAD-SAT-6b5a89f0,CCC(=O)N1COC(C#N)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,FALSE,FALSE,3.922254176,0.35122907,3,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-8,SAD-SAT-6b5a89f0,O=C(CCl)Nc1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,TRUE,TRUE,1.408109021,1,0,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-9,SAD-SAT-6b5a89f0,C=CC(=O)N1CCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,TRUE,TRUE,2.24728855,0,0,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-6b5a89f0-10,SAD-SAT-6b5a89f0,O=C(CCl)Nc1ccsc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, tiny molecules.",,,x1478,,,,,,,TRUE,TRUE,2.335994092,0.060665682,0,,27/05/2020,,,-1,2,FALSE,313,10,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-1,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)CC1CC1)C(=O)NCc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,Ugi,FALSE,FALSE,2.897264053,0.25386065,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-2,MIC-UNK-2744a8e2,CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.833400681,0.25837928,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-3,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.849342887,0.2572152,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-4,MIC-UNK-2744a8e2,Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.93426105,0.2550037,1,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-5,MIC-UNK-2744a8e2,Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,3.076966264,0.24142164,1,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-6,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)NCCCN(C)C)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,2.93174577,0.25670105,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-7,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)NCCCC(=N)N)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,3.075544061,0.2797932,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-8,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)NCCNC(=N)N)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,3.070684232,0.28200412,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-9,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)NCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,3-aminopyridine-like,FALSE,FALSE,3.065359865,0.26063713,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-10,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)CCCCN(C)C)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,Ugi,FALSE,FALSE,2.885188505,0.25940058,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-11,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,Ugi,FALSE,FALSE,3.019530386,0.29060325,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-12,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)CCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,Ugi,FALSE,FALSE,3.007774879,0.2911473,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-13,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N. Please disregard MIC-UNK-2744a8e2-1, it was meant to be anilide not benzylamide. This is corrected structure.",,,"x0107,x0387,x0991,x0397",,,,,,Ugi,FALSE,FALSE,2.853750895,0.25372416,2,,27/05/2020,,,-1,2,FALSE,287,15,1413,574,,MANUAL_POSSIBLY,205.1928364,45.67297273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-2744a8e2-14,MIC-UNK-2744a8e2,Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to build upon x2572 by engaging Gly143 and Cys145 like in x0397. Additional amine/amidine/guanidine/alcohol pendant is intended to fit in pocket filled by terminal nitrogen of x2193, x0991 or x0387 respectively. Overall, I think that both Gly143/Cys145 and Glu166/Met165 could be engaged by some nice heterocycle possibly extending to reach other pockets. (by eye). Could not select x2572 or x2193 as fragments Amides can be prepared by Ugi reaction, alternatively all of these compounds (and possibly more) can be prepared using single intermediate Cc1ccncc1C(N)C(=O)Nc(ccc2)cc2C#N",,,"x0107,x0387,x0397,x0991",,,,,,Ugi,FALSE,FALSE,3.011306454,0.25806084,2,,27/05/2020,,,-1,2,FALSE,287,15,592,97,97,MANUAL_POSSIBLY,11.70047619,12.485385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-84a4f939-1,MAD-UNK-84a4f939,Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1,,Madhusudan Verma,FALSE,FALSE,FALSE,FALSE,FALSE,docking. docking.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.393328191,0.129134,1,,27/05/2020,,,-1,2,FALSE,13,2,47,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HOL-KAN-cddebf5c-1,HOL-KAN-cddebf5c,CC(C)C(NCC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,,Ho Leung Ng,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening, darunavir analog. No fragments used",,,x0072,,,,,,,FALSE,FALSE,4.264105359,0.73306954,5,,27/05/2020,,,-1,2,FALSE,12,1,55,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-1cc096ab-1,MAD-UNK-1cc096ab,O=C(/C=C/c1ccc(F)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1,,Madhusudan Verma,FALSE,FALSE,FALSE,FALSE,FALSE,docking. docking. docking.,,,,,,,,,Ugi,FALSE,FALSE,2.641869663,0.28773403,2,,27/05/2020,,,-1,2,FALSE,13,3,71,21,21,MANUAL_POSSIBLY,4.140909091,20.5177,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-1,ABI-SAT-aa268ad7,N#Cc1c[nH]c2ccc(C(F)(F)F)cc12,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,TRUE,TRUE,2.309866327,0.08612362,0,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-2,ABI-SAT-aa268ad7,N#Cc1c[nH]c2ccc(CF)cc12,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,2.532475509,0.1895113,2,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-3,ABI-SAT-aa268ad7,N#Cc1c[nH]c2cc(C(=O)O)c(F)cc12,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,2.435893344,0.17595752,2,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-4,ABI-SAT-aa268ad7,N#Cc1c[nH]c2cc(C(N)=O)c(F)cc12,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,2.495273081,0.16808282,2,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-5,ABI-SAT-aa268ad7,N#Cc1ccc2c(n1)S(=O)(=O)N2,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,3.503721981,0.099278525,1,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-6,ABI-SAT-aa268ad7,N#Cc1ccc2c(n1)C(C(F)(F)F)N2,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,3.818654102,0.28947324,2,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-7,ABI-SAT-aa268ad7,N#Cc1cc(C2CCCCC2)ccn1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,2.255312481,0.080234945,0,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-8,ABI-SAT-aa268ad7,N#CCc1cc(C2CCCCC2)ccn1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,2.418152,0.08078821,0,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-9,ABI-SAT-aa268ad7,C[C@H]1NCCCC1c1ccnc(CC#N)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,FALSE,FALSE,3.630518708,0.28146854,2,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-10,ABI-SAT-aa268ad7,N#Cc1ncc(F)s1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,TRUE,TRUE,3.564826512,0,0,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-aa268ad7-11,ABI-SAT-aa268ad7,Cc1nnc(C#N)s1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 28; inspired by my old molecules.,,,,,,,,,,TRUE,TRUE,3.144992246,0,0,,27/05/2020,,,-1,2,FALSE,88,11,39,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-bb561ced-1,BEN-BAS-bb561ced,O=C(Cc1c[nH]c2ncccc12)N(Cc1c(F)cccc1Cl)c1ccc2[nH]c(=O)[nH]c2c1,,Benjamin Merget,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z1401016802",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.723225455,0.08794703,1,,27/05/2020,30/05/2020,08/07/2020,3,2,FALSE,26,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-2d4faae7-1,MAD-UNK-2d4faae7,O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking.,,,,,,,,,,FALSE,FALSE,2.400718062,0.05822206,0,,27/05/2020,,,-1,2,FALSE,1878,1,10,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-1,SAM-UNK-2684b532,Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.421443567,0.239562,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-2,SAM-UNK-2684b532,Cc1ccncc1NC(=O)N(c1ccccc1)c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.118783306,0.080432236,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-4,SAM-UNK-2684b532,Cc1nnc(N(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.575917646,0.085255586,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-5,SAM-UNK-2684b532,CC(C(=O)Nc1cnccc1C(F)F)c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.795199476,0.20691085,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-6,SAM-UNK-2684b532,CC(C(=O)Nc1cnccc1C(F)(F)F)c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,TRUE,TRUE,2.669130274,0.1544152,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-7,SAM-UNK-2684b532,CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.491068415,0.15787062,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-8,SAM-UNK-2684b532,Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.140587775,0.09552927,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-9,SAM-UNK-2684b532,Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.150305082,0.13388857,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-10,SAM-UNK-2684b532,Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.651298538,0.20639618,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-11,SAM-UNK-2684b532,O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.203441345,0.09241684,1,,27/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-12,SAM-UNK-2684b532,O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",18.2,4.739928612,",x0395,x0387,x0434",P0925,P0925,,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.076771737,0,0,28/05/2020,28/05/2020,23/03/2021,07/04/2021,6,2,FALSE,1878,13,559,232,232,MANUAL_POSSIBLY,80.52747748,28.94405135,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-UNK-2684b532-14,SAM-UNK-2684b532,O=C(Cc1cccc(Cl)c1)N1CCc2ccncc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Some simple fragment merges of X_0434, X_0387 & X_0395 and a few 4-methylpyridine analogues reaching towards Asn142.",,,"x0387,x0395,x0434",,,,,,3-aminopyridine-like,TRUE,TRUE,2.13612279,0.054013744,0,,28/05/2020,,,-1,2,FALSE,1878,13,118,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-1,SAD-SAT-65574d3f,O=C(CCl)N1CCN(C/C=C/c2ccccc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19. by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,"x0689,x1380",,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.062665167,0,0,,28/05/2020,,,-1,2,FALSE,313,15,495,199,199,MANUAL_POSSIBLY,69.88134021,27.66524021,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-2,SAD-SAT-65574d3f,NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x0689",,,,,,,TRUE,TRUE,1.842135237,0,0,,28/05/2020,,,-1,2,FALSE,313,15,1165,474,474,MANUAL_POSSIBLY,174.734,41.58583841,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-3,SAD-SAT-65574d3f,O=C(CCl)NNS(=O)(=O)c1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0689,,,,,,,TRUE,TRUE,1.992228804,0.08507519,1,,28/05/2020,,,-1,2,FALSE,313,15,116,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-4,SAD-SAT-65574d3f,Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x0689",,,,,,,TRUE,TRUE,1.937038119,0,0,,28/05/2020,,,-1,2,FALSE,313,15,1165,474,474,MANUAL_POSSIBLY,174.734,41.58583841,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-5,SAD-SAT-65574d3f,O=C(CCl)N1CCC2(CC1)OCCO2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0689,,,,,,,TRUE,TRUE,3.053319426,0,0,,28/05/2020,,,-1,2,FALSE,313,15,116,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-6,SAD-SAT-65574d3f,NC(=O)C1CCCN(C(=O)CCl)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0689,,,,,,,TRUE,TRUE,2.602441722,0,0,,28/05/2020,,,-1,2,FALSE,313,15,116,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-7,SAD-SAT-65574d3f,O=C(CCl)NCC(=O)N1CCCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0689,,,,,,,TRUE,TRUE,1.986870519,0,0,,28/05/2020,,,-1,2,FALSE,313,15,116,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-8,SAD-SAT-65574d3f,O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19. by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x0689,x1380",,,,,,,TRUE,TRUE,2.120567219,0,0,,28/05/2020,,,-1,2,FALSE,313,15,1425,579,,MANUAL_POSSIBLY,212.734,46.49698646,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-9,SAD-SAT-65574d3f,O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0689,,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.861601197,0,0,,28/05/2020,,,-1,2,FALSE,313,15,116,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-65574d3f-10,SAD-SAT-65574d3f,COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Chloracetamides Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0689,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.045102172,0,0,,28/05/2020,,,-1,2,FALSE,313,15,116,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-4c10088f-1,YOI-UNK-4c10088f,O=C(CCl)Nc1cnc(C2CC2)nc1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,,,,,,,,TRUE,TRUE,2.376763426,0.060329452,0,,28/05/2020,,,-1,2,FALSE,36,3,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-4c10088f-2,YOI-UNK-4c10088f,N#CC1=NC=CC1CNC(=O)CCl,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,,,,,,,,FALSE,FALSE,4.249858206,0.9184308,,,28/05/2020,,,-1,2,FALSE,36,3,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-4c10088f-3,YOI-UNK-4c10088f,N#Cc1cn(C2C=C(F)C=N2)s1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,,,,,,,,FALSE,FALSE,4.951945332,0.94162893,,,28/05/2020,,,-1,2,FALSE,36,3,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-50175d1a-1,YOI-UNK-50175d1a,N#Cc1cn(C2N=CC(F)=C2F)s1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,4.871157766,0.9715391,,,28/05/2020,,,-1,2,FALSE,36,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-721e3e40-1,AHN-SAT-721e3e40,NCCC(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, fragment x3077 used as inspiration(not listed).",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.33625471,0.31460047,2,,28/05/2020,,,-1,2,FALSE,35,1,57,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-ATE-25a8153f-1,AHN-ATE-25a8153f,N#CCC1C=CC=C1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,BY eye.,,,,,,,,,,FALSE,FALSE,3.700203314,0.26288128,2,,28/05/2020,,,-1,2,FALSE,35,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-f445e09d-1,YOI-UNK-f445e09d,N#CCC1C=CC=C1n1os1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,5.36077319,0.8175647,,,28/05/2020,,,-1,2,FALSE,36,4,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-f445e09d-2,YOI-UNK-f445e09d,CC1=CC=C(n2os2)C1C(C)(C#N)C1CNCCN1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,5.555920328,1,,,28/05/2020,,,-1,2,FALSE,36,4,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-4d06482b-1,ABI-SAT-4d06482b,Cc1ccncc1NC(=O)C(F)c1ccccc1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 29; inspired by classmate's molecules(AHN-SAT-202241f6-1 : Cc1ccncc1NC(=O)C(C)c1ccccc1).,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.496723022,0.123043746,0,,28/05/2020,,,-1,2,FALSE,88,5,94,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-4d06482b-2,ABI-SAT-4d06482b,Cc1ncncc1NC(=O)Cc1cccc(Cl)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 29; inspired by classmate's molecules(AHN-SAT-202241f6-1 : Cc1ccncc1NC(=O)C(C)c1ccccc1).,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.07544348,0.053109974,0,,28/05/2020,,,-1,2,FALSE,88,5,94,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-4d06482b-3,ABI-SAT-4d06482b,CC(NC1CCS(=O)(=O)C1)c1cc(Cl)cc(C#N)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 29; inspired by classmate's molecules(AHN-SAT-202241f6-1 : Cc1ccncc1NC(=O)C(C)c1ccccc1).,,,,,,,,,,FALSE,FALSE,3.30480648,0.19564101,1,,28/05/2020,,,-1,2,FALSE,88,5,94,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-4d06482b-4,ABI-SAT-4d06482b,N#Cc1cc(Cl)cc(C(=O)NC2CCS(=O)(=O)C2)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 29; inspired by classmate's molecules(AHN-SAT-202241f6-1 : Cc1ccncc1NC(=O)C(C)c1ccccc1).,,,,,,,,,,FALSE,FALSE,2.783747872,0.15295735,1,,28/05/2020,,,-1,2,FALSE,88,5,94,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-4d06482b-5,ABI-SAT-4d06482b,N#Cc1cc(Cl)cc(C(=O)NC2=CS(=O)(=O)C=C2Cl)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 29; inspired by classmate's molecules(AHN-SAT-202241f6-1 : Cc1ccncc1NC(=O)C(C)c1ccccc1).,,,,,,,,,,FALSE,FALSE,3.144382462,0.8396037,,,28/05/2020,,,-1,2,FALSE,88,5,94,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-96764fe8-1,ABI-SAT-96764fe8,CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 29; inspired by previous molecules.,,,,,,,,,,FALSE,FALSE,5.196247603,1,,,28/05/2020,,,-1,2,FALSE,88,1,41,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-1,AHN-SAT-02ef6d10,C=CC(=O)N1CCCCC1c1nc2ccccc2s1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,2.709629217,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-2,AHN-SAT-02ef6d10,C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,1.957820738,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-3,AHN-SAT-02ef6d10,C=CC(=O)N1CCN(c2cccc(C)c2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,1.947106966,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-4,AHN-SAT-02ef6d10,C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,2.247418174,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-5,AHN-SAT-02ef6d10,C=CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,2.503366121,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-6,AHN-SAT-02ef6d10,C=CC(=O)N1CCN(Cc2cncs2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,2.56327289,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-7,AHN-SAT-02ef6d10,C=CC(=O)N1CCN(S(=O)(=O)CC)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,2.331141196,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-8,AHN-SAT-02ef6d10,C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,2.856490476,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-9,AHN-SAT-02ef6d10,C=CC(=O)N1CC(Cc2ccsc2)C1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,2.695061651,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-02ef6d10-10,AHN-SAT-02ef6d10,C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,Enamine Chloracetamides file, (fragment ids listed are serving as placeholders).",,,"x0397,x0425,x0426,x0692,x0705",,,,,,,TRUE,TRUE,1.946991897,0,0,,28/05/2020,,,-1,2,FALSE,35,10,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRO-INS-c91ddbbd-1,PRO-INS-c91ddbbd,N#Cc1c(NC(=O)CCl)sc2c1CCCC2,,Prashant Kharkar,FALSE,FALSE,FALSE,FALSE,FALSE,"We have prepared compounds belonging to this series in cancer stem cell inhibitor project. Few of these compounds were potent cancer stem cell (CSC) inhibitors in cell-based assays Looking at the collection of chloroacetamides you have in your repertoire, I firmly believe that these fragments will be a great addition to initiate a fruitful design project. We can ship these compounds for testing and even the follow-up, more drug-like compounds starting from these chemical probes, for experimentation and testing. Kindly let us know Please refer DOI: 10. 1002/ddr. 21628 for related structures",,,,,,,,,,TRUE,TRUE,2.364982322,0,0,,28/05/2020,,,-1,2,FALSE,1,1,597,93,93,MANUAL_POSSIBLY,12.38913043,10.95599565,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-1,SAD-SAT-2fd372d1,O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.406684041,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-2,SAD-SAT-2fd372d1,O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.09028118,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-3,SAD-SAT-2fd372d1,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)F,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.151228616,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-4,SAD-SAT-2fd372d1,O=C(c1ccsc1)N1CCN(S(=O)(=O)F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.471842687,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-5,SAD-SAT-2fd372d1,O=S(=O)(F)c1ccccc1S(=O)(=O)N1CCCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.188821705,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-6,SAD-SAT-2fd372d1,O=S(=O)(F)c1ccc(S(=O)(=O)N2CCCCC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,1.987864032,1,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-7,SAD-SAT-2fd372d1,O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.3157816,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-8,SAD-SAT-2fd372d1,O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.050808015,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-9,SAD-SAT-2fd372d1,Cc1ccc(S(=O)(=O)N2CCN(C(=O)n3ccnc3)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.21410427,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2fd372d1-10,SAD-SAT-2fd372d1,COc1ccccc1CC(=O)N1CCCN(S(=O)(=O)F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Enamine Serine Fragment Set, filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19.",,,x0691,,,,,,,TRUE,TRUE,2.201541012,0,0,,28/05/2020,,,-1,2,FALSE,313,10,107,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-1,JAG-UCB-ef2c0e8e,NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,,TRUE,TRUE,2.368232669,0,0,,28/05/2020,,,-1,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-2,JAG-UCB-ef2c0e8e,O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,Ugi,TRUE,TRUE,2.465073085,0,0,,28/05/2020,30/05/2020,,-1,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-3,JAG-UCB-ef2c0e8e,Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,1.83390439,0,0,,28/05/2020,30/05/2020,30/06/2020,3,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-4,JAG-UCB-ef2c0e8e,Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,99.5,4.002176919,,,,,,,,TRUE,TRUE,2.261113521,0,0,29/05/2020,29/05/2020,30/05/2020,12/08/2020,3,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-5,JAG-UCB-ef2c0e8e,Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,,TRUE,TRUE,2.107658232,0,0,,29/05/2020,30/05/2020,24/06/2020,3,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-6,JAG-UCB-ef2c0e8e,CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,,TRUE,TRUE,2.081485665,0,0,,29/05/2020,30/05/2020,24/06/2020,3,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-7,JAG-UCB-ef2c0e8e,Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,,TRUE,TRUE,2.670242588,0,0,,29/05/2020,30/05/2020,16/06/2020,3,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-8,JAG-UCB-ef2c0e8e,Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,,TRUE,TRUE,2.022127264,0,0,,29/05/2020,30/05/2020,24/06/2020,3,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-9,JAG-UCB-ef2c0e8e,Cc1ccc(C)c(NC(=O)[C@H]2CNC(=O)C2)c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,,TRUE,TRUE,2.535491093,0.12265859,0,,29/05/2020,30/05/2020,,-1,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-ef2c0e8e-10,JAG-UCB-ef2c0e8e,O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,SureChEMBL pharmacophore search. based on initial amino-pyridine non-covalent hits. Submitted by Matt Robinson on Jag's behalf,,,,,,,,,,FALSE,FALSE,2.44457446,0.122807354,0,,29/05/2020,30/05/2020,,-1,2,FALSE,148,10,127,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-1d922829-1,JAG-UCB-1d922829,Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1C,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,pharmacophore search of eMolecules. based on pharmacophore of initial amino-pyridine hits. Submitted by Matt on Jag's behalf,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.233756117,0,0,29/05/2020,29/05/2020,30/05/2020,05/08/2020,3,2,FALSE,148,7,126,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-1d922829-2,JAG-UCB-1d922829,Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,pharmacophore search of eMolecules. based on pharmacophore of initial amino-pyridine hits. Submitted by Matt on Jag's behalf,,,,,,,,,,FALSE,FALSE,2.244235821,0,0,,29/05/2020,30/05/2020,,-1,2,FALSE,148,7,126,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-1d922829-3,JAG-UCB-1d922829,Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1Cl,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,pharmacophore search of eMolecules. based on pharmacophore of initial amino-pyridine hits. Submitted by Matt on Jag's behalf,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.259511631,0,0,29/05/2020,29/05/2020,30/05/2020,05/08/2020,3,2,FALSE,148,7,126,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-1d922829-4,JAG-UCB-1d922829,CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,pharmacophore search of eMolecules. based on pharmacophore of initial amino-pyridine hits. Submitted by Matt on Jag's behalf,99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.02744307,0.028707745,0,29/05/2020,29/05/2020,30/05/2020,05/08/2020,3,2,FALSE,148,7,126,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-1d922829-5,JAG-UCB-1d922829,CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C#N)c1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,pharmacophore search of eMolecules. based on pharmacophore of initial amino-pyridine hits. Submitted by Matt on Jag's behalf,99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.181485951,0.028439857,0,29/05/2020,29/05/2020,30/05/2020,05/08/2020,3,2,FALSE,148,7,126,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-1d922829-6,JAG-UCB-1d922829,CC(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,pharmacophore search of eMolecules. based on pharmacophore of initial amino-pyridine hits. Submitted by Matt on Jag's behalf,99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.177661797,0.02888645,0,29/05/2020,29/05/2020,30/05/2020,05/08/2020,3,2,FALSE,148,7,126,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-1d922829-7,JAG-UCB-1d922829,Cc1cc2c(cc1C)[C@H](C(=O)N1CCCC[C@@H]1c1cn[nH]c1)CO2,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,pharmacophore search of eMolecules. based on pharmacophore of initial amino-pyridine hits. Submitted by Matt on Jag's behalf,,,,,,,,,,TRUE,TRUE,3.53434919,0.19929463,1,,29/05/2020,30/05/2020,,-1,2,FALSE,148,7,126,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-1,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.232488731,0.082836136,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-2,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.335250661,0.16683663,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-3,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.391118718,0.30054453,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-4,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.523138275,0.5292596,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-5,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.229846228,0.08435139,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-6,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.388476215,0.19226657,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-7,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.332608158,0.086541265,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-8,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.520495772,0.6216702,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-9,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.356727327,0.10964133,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-10,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cccc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.817479896,0.15855464,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-11,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cccc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.9709089,0.3675703,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-12,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.916872582,0.24221668,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-13,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.098599946,0.6290483,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-14,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cccc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.359241968,0.14027195,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-15,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cccc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.934931305,0.22778745,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-16,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.493230058,0.21623375,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-17,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.636579109,0.39283684,5,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-18,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.578982705,0.28764555,3,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-19,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.711202685,0.5693919,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-20,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.485756731,0.24077593,3,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-21,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.629105782,0.3594632,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-22,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.571509378,0.24257153,3,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-23,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.703729358,0.5271062,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-24,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.601325045,0.23934594,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-25,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.057323469,0.31313455,3,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-26,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.19704343,0.43963525,5,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-27,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.140905163,0.4045613,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-28,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.269777802,0.5902379,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-29,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.608518122,0.26460898,3,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-30,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.166503827,0.32001808,3,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-31,DAR-DIA-0cde14eb,CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.545278958,0.086258754,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-32,DAR-DIA-0cde14eb,O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.680919092,0.32791537,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-33,DAR-DIA-0cde14eb,O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.633147854,0.16719529,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-34,DAR-DIA-0cde14eb,O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.793805379,0.4872227,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-35,DAR-DIA-0cde14eb,CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.543019426,0.08891496,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-36,DAR-DIA-0cde14eb,O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.67865956,0.19413598,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-37,DAR-DIA-0cde14eb,O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.630888322,0.09017448,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-38,DAR-DIA-0cde14eb,O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.791545847,0.4894805,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-39,DAR-DIA-0cde14eb,N#CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.647695467,0.111982495,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-40,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.105129388,0.2301783,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-41,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.236948673,0.3450706,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-42,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.190523104,0.24067308,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-43,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.203352311,0.23819794,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-44,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.346655065,0.59884423,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-45,DAR-DIA-0cde14eb,N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.649860852,0.14915875,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-46,DAR-DIA-0cde14eb,CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.262093005,0.086156994,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-47,DAR-DIA-0cde14eb,O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.397733138,0.27961108,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-48,DAR-DIA-0cde14eb,O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.349961901,0.16752495,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-49,DAR-DIA-0cde14eb,O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.510619426,0.49735692,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-50,DAR-DIA-0cde14eb,CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.259833473,0.08749339,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-51,DAR-DIA-0cde14eb,O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.395473607,0.21475497,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-52,DAR-DIA-0cde14eb,O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.347702369,0.08867537,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-53,DAR-DIA-0cde14eb,O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.508359894,0.48960212,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-54,DAR-DIA-0cde14eb,N#CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.376308928,0.11173142,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-55,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.829920504,0.20121968,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-56,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.961739789,0.38477638,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-57,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.91531422,0.24005699,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-58,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.071446181,0.60212934,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-59,DAR-DIA-0cde14eb,N#CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.378474313,0.1513559,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-60,DAR-DIA-0cde14eb,CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.939300544,0.22711855,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-61,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.698332554,0.13782965,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-62,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cnn(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.871538048,0.58419865,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-63,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cnn(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.84022596,0.3018122,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-64,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.912933103,0.5813981,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-65,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.706573488,0.13506137,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-66,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.879778982,0.5749342,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-67,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cnn(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.848466894,0.2882097,3,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-68,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.921174037,0.58595866,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-69,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.895193816,0.14085469,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-70,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cnn(C2(C)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.335540856,0.23926942,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-71,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cnn(C2(Cl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.502773747,0.6631244,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-72,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cnn(C2(F)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.472541386,0.40348879,4,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-73,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cnn(C2(I)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.542741386,0.65863425,,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-74,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cnn(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.887371912,0.17195334,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-75,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.510182544,0.2398451,2,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-77,DAR-DIA-0cde14eb,CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.249078717,0.15867908,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-78,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.223929581,0.15988086,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0cde14eb-79,DAR-DIA-0cde14eb,Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on active compounds with pyridine ring and carboxyl group interacting in the S1 subsite DAR-DIA-23aa0b97-19 DAR-DIA-23aa0b97-20 DAR-DIA-23aa0b97-5 TRY-UNI-714a760b-18 TRY-UNI-714a760b-6 TRY-UNI-714a760b-22 TRY-UNI-714a760b-20",,,"x0107,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,2.133502772,0.09031653,1,,29/05/2020,,,-1,2,FALSE,837,78,238,22,22,MANUAL_POSSIBLY,73.52621622,25.18844595,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-1,DAR-DIA-8e329c92,COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,,FALSE,FALSE,1.927455082,0.08627549,1,,29/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-2,DAR-DIA-8e329c92,COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,"Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195. Sorry, long overdue compounds. Delay, a consequence of the pandemic, social distancing etc but we got there in the end and these might ""plug a gap"" in the SAR",,,",x0195,x0161",,,,,,,FALSE,FALSE,1.867724313,0.085444115,1,,29/05/2020,,28/01/2021,5,2,FALSE,837,14,477,189,189,MANUAL_POSSIBLY,66.07869565,27.35148696,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-3,DAR-DIA-8e329c92,COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,,FALSE,FALSE,1.869699313,0.087033436,1,,29/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-4,DAR-DIA-8e329c92,COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)C1CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.668127539,0.20510897,1,,29/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-5,DAR-DIA-8e329c92,COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.809091996,0.38721925,3,,29/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-6,DAR-DIA-8e329c92,COc1ccccc1OCC(CC(C)C)NC(=O)c1cc(=O)[nH]c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.622961238,0.23459305,1,,29/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-7,DAR-DIA-8e329c92,COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.843780621,0.38823557,3,,29/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-8,DAR-DIA-8e329c92,COc1ccccc1OCC(CN1CCOCC1)NC(=O)c1cc(=O)[nH]c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.775939255,0.20838456,1,,30/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-9,DAR-DIA-8e329c92,O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12,,Daren Fearon,TRUE,TRUE,TRUE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,TRUE,TRUE,1.929559854,0,0,,30/05/2020,30/05/2020,24/06/2020,3,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-10,DAR-DIA-8e329c92,COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.154199359,0.15501527,1,,30/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-11,DAR-DIA-8e329c92,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.253008331,0.16041337,2,,30/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-12,DAR-DIA-8e329c92,NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2c1CCCC2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.484472042,0.19235799,3,,30/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8e329c92-13,DAR-DIA-8e329c92,CN1CCCc2c(S(N)(=O)=O)ccc(CCNC(=O)c3cc(=O)[nH]c4ccccc34)c21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Exploration around MAT-POS-916a2c5a-2 including merging with x0161 x0195.,,,"x0161,x0195",,,,,,quinolones,FALSE,FALSE,2.67892068,0.25226998,3,,30/05/2020,,,-1,2,FALSE,837,14,75,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-4709a583-1,JAG-UCB-4709a583,O=C1[C@H](Nc2nccn3cnnc23)CCN1c1cccc(Cl)c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series.,,,x0072,,,,,,,TRUE,TRUE,3.110035037,0,0,,30/05/2020,30/05/2020,,-1,2,FALSE,148,1,103,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-252a2f58-1,JAG-UCB-252a2f58,Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.212719466,0.08106208,0,,30/05/2020,,,-1,2,FALSE,148,1,103,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-3b0e85f1-1,JAG-UCB-3b0e85f1,Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(C)c2c(C)nn(C)c21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore of amino pyridine series.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.348471146,0.085149676,1,,30/05/2020,,,-1,2,FALSE,148,1,103,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-UNK-6fa18b51-1,ABI-UNK-6fa18b51,CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,May29.,,,,,,,,,,FALSE,FALSE,5.238853283,1,,,30/05/2020,,,-1,2,FALSE,1878,1,8,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-14666c06-1,YOI-UNK-14666c06,Cc1cnc2[nH]c(-n3os3)c(CCN(Cc3c(F)cccc3Cl)c3ccc4[nH]c(=O)oc4c3)c2c1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,3.943749441,0.53013027,,,30/05/2020,,,-1,2,FALSE,36,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-1,SAD-SAT-24589cd1,N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,FALSE,FALSE,2.234823803,0.08899158,1,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-2,SAD-SAT-24589cd1,O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,TRUE,TRUE,2.019900941,0.053671375,0,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-3,SAD-SAT-24589cd1,CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,FALSE,FALSE,2.258625753,0.085687846,1,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-4,SAD-SAT-24589cd1,O=C(Cc1cncnc1)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,TRUE,TRUE,2.069682354,0.053387463,0,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-5,SAD-SAT-24589cd1,N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,FALSE,FALSE,2.239402435,0.054403055,0,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-6,SAD-SAT-24589cd1,N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,FALSE,FALSE,2.236719519,0.13552298,1,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-7,SAD-SAT-24589cd1,O=C(Cc1cncnc1)N1CCc2ccccc21,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,TRUE,TRUE,2.149908895,0.053792804,0,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-8,SAD-SAT-24589cd1,N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,FALSE,FALSE,2.183410532,0.054888014,0,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-9,SAD-SAT-24589cd1,CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,FALSE,FALSE,2.323425862,0.11215401,1,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-24589cd1-10,SAD-SAT-24589cd1,N#Cc1cccc(CC(=O)Nc2cnccc2C2CCCNC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"SeeSAR 9. 2 Inspirator, fragment growing in binding site, ReCore, sorted by affinity, Mpro-x2562_BAR-COM-4e090d3a-39 (not on the list); x0425 is a placeholder (similar ring).",,,x0425,,,,,,3-aminopyridine-like,FALSE,FALSE,2.826152139,0.21026261,1,,30/05/2020,,,-1,2,FALSE,313,10,175,24,24,DOCKING,11.90367816,14.09137356,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-1,DAR-DIA-3e9bbd81,O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.856814017,0.27687833,2,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-2,DAR-DIA-3e9bbd81,N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.988291663,0.2962541,2,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-3,DAR-DIA-3e9bbd81,O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.029640654,0.30376762,2,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-4,DAR-DIA-3e9bbd81,NS(=O)(=O)c1cccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.124701744,0.45173556,4,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-5,DAR-DIA-3e9bbd81,O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cc(Cl)cc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.166687306,0.33682555,2,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-6,DAR-DIA-3e9bbd81,N#Cc1cc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c2ccccc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.288972204,0.3317045,3,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-7,DAR-DIA-3e9bbd81,N#Cc1cccc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.15543983,0.30158296,2,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-8,DAR-DIA-3e9bbd81,N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2cccc(S(N)(=O)=O)c2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.247378238,0.516043,,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-9,DAR-DIA-3e9bbd81,N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccc(S(N)(=O)=O)cc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.197915516,0.51498294,,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-10,DAR-DIA-3e9bbd81,NS(=O)(=O)c1ccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc2c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.081237744,0.5049834,5,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-11,DAR-DIA-3e9bbd81,N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.592721615,0.15290263,1,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-12,DAR-DIA-3e9bbd81,O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar. Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,",x0830,x0195",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.443214136,0.15211551,1,,30/05/2020,,,-1,2,FALSE,837,17,1245,536,,MANUAL_POSSIBLY,183.854,42.35213107,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-13,DAR-DIA-3e9bbd81,N#Cc1cccc(C(N2CC3CC2CN3C(=O)CCl)n2ccc3ccccc32)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.548237856,0.6049328,,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-14,DAR-DIA-3e9bbd81,O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)n1ccc2ccccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.443532005,0.34123683,3,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-15,DAR-DIA-3e9bbd81,O=C(CCl)N1CCN(C(c2cccc(Cl)c2)n2ccc3ccccc32)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.966859802,0.23886326,2,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-3e9bbd81-16,DAR-DIA-3e9bbd81,N#Cc1cccc(C(N2CCN(C(=O)CCl)CC2)n2ccc3ccccc32)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merging and elaboration of SIM-SYN-f15aaa3a-1, DAN-LON-a5fc619e-8, AAR-POS-d2a4d1df-35, DAR-DIA-fb20be43-6, AAR-POS-d2a4d1df-40 and. Done visually/using seesar",,,"x0195,x0830",,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.087732838,0.5063848,,,30/05/2020,,,-1,2,FALSE,837,17,159,14,14,DOCKING,8.636666667,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-655b106d-1,BAR-COM-655b106d,Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some Ideas around BAR-COM-4e090d3a-6 & TRY-UNI-714-6: 1. Chiral pure form 2. pyridine version 3. Cl version 4. 2+3 5. Adding charge to target GLU166 6. Adding charge to target GLU166 7. Adding charge to target GLU166.",,,,,,,,,,FALSE,FALSE,2.948229624,0,0,,30/05/2020,,,-1,2,FALSE,169,7,230,36,36,MANUAL_POSSIBLY,2.322727273,15.7518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-655b106d-2,BAR-COM-655b106d,Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some Ideas around BAR-COM-4e090d3a-6 & TRY-UNI-714-6: 1. Chiral pure form 2. pyridine version 3. Cl version 4. 2+3 5. Adding charge to target GLU166 6. Adding charge to target GLU166 7. Adding charge to target GLU166.",,,,,,,,,,TRUE,TRUE,2.522800795,0.122725025,0,,30/05/2020,,,-1,2,FALSE,169,7,230,36,36,MANUAL_POSSIBLY,2.322727273,15.7518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-655b106d-3,BAR-COM-655b106d,Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some Ideas around BAR-COM-4e090d3a-6 & TRY-UNI-714-6: 1. Chiral pure form 2. pyridine version 3. Cl version 4. 2+3 5. Adding charge to target GLU166 6. Adding charge to target GLU166 7. Adding charge to target GLU166.",,,,,,,,,,FALSE,FALSE,3.007122923,0.22830173,1,,30/05/2020,,,-1,2,FALSE,169,7,230,36,36,MANUAL_POSSIBLY,2.322727273,15.7518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-655b106d-4,BAR-COM-655b106d,Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some Ideas around BAR-COM-4e090d3a-6 & TRY-UNI-714-6: 1. Chiral pure form 2. pyridine version 3. Cl version 4. 2+3 5. Adding charge to target GLU166 6. Adding charge to target GLU166 7. Adding charge to target GLU166.",,,,,,,,,,FALSE,FALSE,2.591843949,0.22507814,1,,30/05/2020,,,-1,2,FALSE,169,7,230,36,36,MANUAL_POSSIBLY,2.322727273,15.7518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-655b106d-5,BAR-COM-655b106d,Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some Ideas around BAR-COM-4e090d3a-6 & TRY-UNI-714-6: 1. Chiral pure form 2. pyridine version 3. Cl version 4. 2+3 5. Adding charge to target GLU166 6. Adding charge to target GLU166 7. Adding charge to target GLU166.",,,,,,,,,,FALSE,FALSE,3.103837111,0.27081254,2,,30/05/2020,,,-1,2,FALSE,169,7,230,36,36,MANUAL_POSSIBLY,2.322727273,15.7518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-655b106d-6,BAR-COM-655b106d,Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some Ideas around BAR-COM-4e090d3a-6 & TRY-UNI-714-6: 1. Chiral pure form 2. pyridine version 3. Cl version 4. 2+3 5. Adding charge to target GLU166 6. Adding charge to target GLU166 7. Adding charge to target GLU166.",,,,,,,,,,FALSE,FALSE,3.074923698,0.3193801,3,,30/05/2020,,,-1,2,FALSE,169,7,230,36,36,MANUAL_POSSIBLY,2.322727273,15.7518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-655b106d-7,BAR-COM-655b106d,CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"Some Ideas around BAR-COM-4e090d3a-6 & TRY-UNI-714-6: 1. Chiral pure form 2. pyridine version 3. Cl version 4. 2+3 5. Adding charge to target GLU166 6. Adding charge to target GLU166 7. Adding charge to target GLU166.",,,,,,,,,,FALSE,FALSE,3.177996014,0.28229833,2,,30/05/2020,,,-1,2,FALSE,169,7,230,36,36,MANUAL_POSSIBLY,2.322727273,15.7518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-BAS-c446d2a7-1,ERI-BAS-c446d2a7,O=C1Cc2cc(CNC(=O)C(=O)Nc3ccccc3N3CCc4ccccc4C3)ccc2N1,,Erik Gilberg,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z1237901883",,,,,,,,,,TRUE,TRUE,2.408457872,0.056068234,0,,31/05/2020,,,-1,2,FALSE,6,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-1,SAD-SAT-f0a2747f,C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,2.471997442,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-2,SAD-SAT-f0a2747f,C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,2.233910526,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-3,SAD-SAT-f0a2747f,C=CC(=O)N(Cc1ccccc1)C1C=CS(=O)(=O)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,3.136633582,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-4,SAD-SAT-f0a2747f,C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,2.026178738,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-5,SAD-SAT-f0a2747f,C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,2.219360862,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-6,SAD-SAT-f0a2747f,C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,2.194742055,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-7,SAD-SAT-f0a2747f,C=CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,Ugi,TRUE,TRUE,2.351417572,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-8,SAD-SAT-f0a2747f,C=CC(=O)NCc1ccc(C(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,2.116718196,0,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-9,SAD-SAT-f0a2747f,C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,2.245882752,0.028473537,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f0a2747f-10,SAD-SAT-f0a2747f,C=CC(=O)N1CCOC(c2cccs2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamide Fragment Set filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x1311 is a place holder).,,,x1311,,,,,,,TRUE,TRUE,3.224410429,0.15458143,0,,31/05/2020,,,-1,2,FALSE,313,10,136,21,21,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-1,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.474822945,0.33394825,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-2,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.529524868,0.32838786,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-3,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.226103714,0.33497113,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-4,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.162239926,0.32840297,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-5,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.402998454,0.3338168,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-6,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.419059993,0.32874513,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-7,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.344853146,0.1871538,1,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-8,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.332806993,0.19641392,1,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-9,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.152238096,0.19302055,1,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-10,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.217775175,0.27016267,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-11,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.447736471,0.25508848,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-12,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.406278171,0.28487694,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-13,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.642107909,0.3479807,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-14,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.632948743,0.34810954,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-15,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.466989002,0.31780717,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-16,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.505804305,0.3479208,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-17,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.66063759,0.32240394,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-18,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.669156968,0.2982239,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-19,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.744711582,0.36994535,4,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-20,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.733773121,0.42983913,4,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-21,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.53497483,0.4374775,4,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-22,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.464942488,0.32982427,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-23,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.676343587,0.354007,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-24,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.68801062,0.34651062,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-25,DAR-DIA-2b784ede,C=CC(=O)N(C1CC2(CCCC2)CN1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,4.536778428,0.72665054,,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-26,DAR-DIA-2b784ede,C=CC(=O)N(C1CC2(CCCC2)CN1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,4.450645165,0.7741297,,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-27,DAR-DIA-2b784ede,C=CC(=O)N(c1cnn(C(C)(C)C#N)c1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.740163677,0.3166706,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-28,DAR-DIA-2b784ede,C=CC(=O)N(c1cnn(C(C)(C)C#N)c1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.795081088,0.33101657,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-29,DAR-DIA-2b784ede,C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.576491172,0.33448097,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-30,DAR-DIA-2b784ede,C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.598918055,0.32794452,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-31,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.636061352,0.3255458,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-32,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C#N)on1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.895575713,0.43860745,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-33,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)NC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.866346626,0.33654025,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-34,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.694205751,0.33810535,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-35,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.520872749,0.22164212,1,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-36,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C#N)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.738537326,0.38281652,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-37,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC)ccc1C)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.106871461,0.32991135,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-38,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.206472903,0.35659525,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-39,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(CC)cccc1CO)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.251337103,0.3422664,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-40,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC(C)(C)C)ccc1C)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.271895199,0.31683493,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-41,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CS(=C)(=C)N)ccc1C)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.566901622,0.33999154,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-42,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C#N)n[nH]1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.670875489,0.25458038,1,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-43,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1ccc(N)nc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.649268282,0.40126005,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-44,DAR-DIA-2b784ede,C=CC(=O)N(C1CC2(CCCC2)CN1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,4.327383366,0.74973744,,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-45,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)Cl)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.700423237,0.43546537,5,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-46,DAR-DIA-2b784ede,C=CC(=O)N(c1cc2c(s1)CCCC2)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.43556883,0.32479444,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-47,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.666322873,0.32912478,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-48,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.542412755,0.3182333,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-49,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(CO)cccc1C(C)C)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.628549826,0.33619657,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-50,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(CC)cccc1CCO)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.609794771,0.33015442,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-51,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1C(C)C)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.506882178,0.19803694,1,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-52,DAR-DIA-2b784ede,C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(CC)cccc1CO)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.574808222,0.31978223,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-53,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(CC)cccc1CO)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.297518819,0.31718615,3,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2b784ede-54,DAR-DIA-2b784ede,C=CC(=O)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on Ugi compounds such as x2703 and x2705 with motifs from x0708, x0770, x0995, x1249, 0107. Designed using seesar",,,"x0107,x0708,x0770,x0995,x1249",,,,,,Ugi,FALSE,FALSE,3.254897987,0.2429204,2,,31/05/2020,,,-1,2,FALSE,837,54,120,20,20,DOCKING,2.86,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-ad50dfa5-1,ABI-SAT-ad50dfa5,O=C1[C@H](Nc2nccn3cnnc23)N=CN1c1cccc(Cl)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,June 1st; reference from ordered molecules.,,,,,,,,,,FALSE,FALSE,3.664379239,0.40385458,3,,31/05/2020,,,-1,2,FALSE,88,2,45,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-ad50dfa5-2,ABI-SAT-ad50dfa5,N#Cc1cn2cnnc2c(N[C@@H]2N=CN(c3cccc(Cl)c3)C2=O)n1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,June 1st; reference from ordered molecules.,,,,,,,,,,FALSE,FALSE,3.909740846,0.46585733,5,,31/05/2020,,,-1,2,FALSE,88,2,45,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-b1e6fbb2-1,AHN-SAT-b1e6fbb2,C=CC(=O)N(CC)CC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,from enamine files.,,,x0770,,,,,,,TRUE,TRUE,2.563029706,0,0,,31/05/2020,,,-1,2,FALSE,35,1,21,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-1,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,11.5,4.93930216,,,,,,,Ugi,FALSE,FALSE,3.092779386,0,0,01/06/2020,01/06/2020,15/06/2020,16/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-2,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,11.6,4.935542011,,,,,,,Ugi,FALSE,FALSE,3.086669949,0,0,01/06/2020,01/06/2020,15/06/2020,16/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-3,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,7.48,5.126098402,,,,,,,Ugi,FALSE,FALSE,3.190701103,0,0,01/06/2020,01/06/2020,15/06/2020,08/07/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-4,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,,,,,,,,,Ugi,FALSE,FALSE,3.131607142,0,0,,01/06/2020,15/06/2020,14/07/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-5,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,23.9,4.621602099,,,,,,,Ugi,FALSE,FALSE,3.113084699,0,0,01/06/2020,01/06/2020,15/06/2020,16/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-6,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,24.3,4.614393726,,,,,,,Ugi,FALSE,FALSE,3.106975262,0,0,01/06/2020,01/06/2020,15/06/2020,16/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-7,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,11.1,4.954677021,,,,,,,Ugi,FALSE,FALSE,3.210397257,0,0,01/06/2020,01/06/2020,15/06/2020,08/07/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-8,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,,,,,,,,,Ugi,FALSE,FALSE,3.151912455,0,0,,01/06/2020,15/06/2020,14/07/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-9,LON-WEI-babf2c61,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,20.1,4.696803943,,,,,,,Ugi,FALSE,FALSE,2.977190236,0,0,01/06/2020,01/06/2020,15/06/2020,16/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-10,LON-WEI-babf2c61,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,,,,,,,,,Ugi,FALSE,FALSE,3.33484328,0,0,,01/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-11,LON-WEI-babf2c61,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,,,,,,,,,Ugi,FALSE,FALSE,3.465570906,0,0,,01/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-12,LON-WEI-babf2c61,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,3.505637846,0.1857678,1,01/06/2020,01/06/2020,15/06/2020,05/08/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-13,LON-WEI-babf2c61,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,,,,,,,,,Ugi,FALSE,FALSE,3.459266487,0,0,,01/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-babf2c61-14,LON-WEI-babf2c61,C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,third gen. ugi designs combining previous ‘winning’ side chains. No fragments used,99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,3.552817134,0.1994635,1,01/06/2020,01/06/2020,15/06/2020,05/08/2020,3,3,FALSE,491,14,83,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-1,SAD-SAT-2ceae68f,C=CC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.286986078,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-2,SAD-SAT-2ceae68f,C=CC(=O)N(CC)CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.556713593,0.02886715,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-3,SAD-SAT-2ceae68f,C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.188825886,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-4,SAD-SAT-2ceae68f,C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.407769195,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-5,SAD-SAT-2ceae68f,C=CC(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.460366929,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-6,SAD-SAT-2ceae68f,C=CC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.318017865,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-7,SAD-SAT-2ceae68f,C=CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.340987103,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-8,SAD-SAT-2ceae68f,C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.136752931,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-9,SAD-SAT-2ceae68f,C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,2.416659751,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-2ceae68f-10,SAD-SAT-2ceae68f,C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Enamine Acrylamides filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0104 is a placeholder).,,,x0104,,,,,,,TRUE,TRUE,3.174249429,0,0,,01/06/2020,,,-1,3,FALSE,313,10,123,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-77729364-1,JAG-UCB-77729364,Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,Chembl/SureChembl pharmacophore screen for compounds matching pharmacophore.,99.5,4.002176919,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.400084244,0,0,02/06/2020,02/06/2020,30/05/2020,12/08/2020,3,3,FALSE,148,1,78,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a3b34759-1,YOI-UNK-a3b34759,CCC1=NCC(N(CCn2[nH]o2)C(=O)CCl)N=C1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, by modifying a previous molport compound. by eye, by modifying a previous molport compound.",,,,,,,,,,FALSE,FALSE,5.306208856,0.97720146,,,02/06/2020,,,-1,3,FALSE,36,4,211,80,80,MANUAL_POSSIBLY,26.87345679,23.05422346,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a3b34759-2,YOI-UNK-a3b34759,O=C(CC1CCC1F)N(CCn1[nH]o1)C1CN=CC=N1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, by modifying a previous molport compound. by eye, by modifying a previous molport compound.",,,,,,,,,,FALSE,FALSE,5.496260498,0.9650088,,,02/06/2020,,,-1,3,FALSE,36,4,211,80,80,MANUAL_POSSIBLY,26.87345679,23.05422346,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-1,AHN-SAT-de2502ba,O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.973382987,0.23861255,2,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-2,AHN-SAT-de2502ba,O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x1380",,,,,,,TRUE,TRUE,2.036530452,0,0,,02/06/2020,,,-1,3,FALSE,35,20,1189,485,485,MANUAL_POSSIBLY,177.394,41.91669862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-3,AHN-SAT-de2502ba,O=C(CCl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.089973418,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-4,AHN-SAT-de2502ba,O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x1380",,,,,,,TRUE,TRUE,1.967787224,0,0,,02/06/2020,,,-1,3,FALSE,35,20,1189,485,485,MANUAL_POSSIBLY,177.394,41.91669862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-5,AHN-SAT-de2502ba,O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,1.879248488,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-6,AHN-SAT-de2502ba,O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCC2)c1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x1380",,,,,,,TRUE,TRUE,1.866053298,0,0,,02/06/2020,,,-1,3,FALSE,35,20,1189,485,485,MANUAL_POSSIBLY,177.394,41.91669862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-7,AHN-SAT-de2502ba,O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.791233559,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-9,AHN-SAT-de2502ba,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,2.021076777,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-10,AHN-SAT-de2502ba,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,1.935591101,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-11,AHN-SAT-de2502ba,O=C(CCl)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,2.20420301,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-13,AHN-SAT-de2502ba,Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x1380",,,,,,,TRUE,TRUE,2.055673063,0,0,,02/06/2020,,,-1,3,FALSE,35,20,1189,485,485,MANUAL_POSSIBLY,177.394,41.91669862,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-15,AHN-SAT-de2502ba,O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.016453878,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-16,AHN-SAT-de2502ba,O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,2.052221074,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-17,AHN-SAT-de2502ba,O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,1.979607594,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-18,AHN-SAT-de2502ba,O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,1.966735398,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-de2502ba-19,AHN-SAT-de2502ba,O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye,from enamine chloracetamide files, MAK-UNK-af83ef51-2 joined with enamine molecule fragment id used as placeholder.",,,x1380,,,,,,,TRUE,TRUE,1.955897334,0,0,,02/06/2020,,,-1,3,FALSE,35,20,128,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-1,DAV-SYG-f22c749d,O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,3.580802542,0.4791584,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-2,DAV-SYG-f22c749d,O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1cccnc1)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,3.582895565,0.47760928,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-3,DAV-SYG-f22c749d,Cc1cccc(CN2CCN(C(=O)C(=O)[C@H](Cc3ccncc3)NC(=O)[C@H](CC3CC3)NC(=O)C3=CC4C=CC=CC4N3)CC2)c1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,4.283046224,0.868247,,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-4,DAV-SYG-f22c749d,O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)C1=CC2C=CC=CC2N1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,4.819247582,0.9859085,,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-5,DAV-SYG-f22c749d,O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1cc2ccccc2[nH]1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,3.856968023,0.5047039,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-6,DAV-SYG-f22c749d,O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,3.954811233,0.527354,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-7,DAV-SYG-f22c749d,Cc1ccc(N(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC2CC2)NC(=O)c2cc3ccccc3[nH]2)[C@H]2C=CS(=O)(=O)C2)cc1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,4.411881516,0.53254396,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-8,DAV-SYG-f22c749d,Cc1ccc(N(C(=O)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CC2CC2)NC(=O)c2cc3ccccc3[nH]2)[C@H]2C=CS(=O)(=O)C2)cc1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,4.082838326,0.5002347,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-9,DAV-SYG-f22c749d,Cc1cccc(CN2CCN(C(=O)C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC3CC3)NC(=O)c3cc4ccccc4[nH]3)CC2)c1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,3.885255893,0.5192658,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-10,DAV-SYG-f22c749d,Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,4.088527346,0.5944004,5,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-11,DAV-SYG-f22c749d,O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,3.654920637,0.47495574,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-SYG-f22c749d-12,DAV-SYG-f22c749d,O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc2ccccc2[nH]1,,David Benzies,FALSE,FALSE,FALSE,FALSE,FALSE,"Combining bound fragments with features of peptidic inhibitors of MPro reported in L. Zhang et al. , Science 10. 1126/science. abb3405 (2020). 130 Combinations using a ketoamide warhead were docked and scored using the docking score in ICM. Highest 12 ranking molecules (>-30) are submitted",,,"x0689,x0692,x1374,x1392,x1412",,,,,,,FALSE,FALSE,4.026147363,0.5217285,3,,02/06/2020,,,-1,3,FALSE,12,12,289,45,45,DOCKING,8.690992908,14.49229007,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a533afbc-1,YOI-UNK-a533afbc,Cn1c(CNC(=O)C2CCN(C(=O)CCl)CC2)nc2c1C(n1os1)CCC2,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,3.970591221,0.78606373,,,03/06/2020,,,-1,3,FALSE,36,12,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a533afbc-2,YOI-UNK-a533afbc,Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,2.570547217,0.09234937,1,,03/06/2020,,,-1,3,FALSE,36,12,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a533afbc-3,YOI-UNK-a533afbc,CC(=O)NCCC1CNC2C1CC(F)C1CC(N3CCCN(C(=O)CCl)CC3)CCC12C#N,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,4.986423707,1,,,03/06/2020,,,-1,3,FALSE,36,12,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a533afbc-4,YOI-UNK-a533afbc,CC(NC(=O)C1CCN(C(=O)CCl)CC1n1os1)(C(=O)O)c1ccccc1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,4.213468213,0.8705866,,,03/06/2020,,,-1,3,FALSE,36,12,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a533afbc-5,YOI-UNK-a533afbc,CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,3.660173749,0.3203712,2,,03/06/2020,,,-1,3,FALSE,36,12,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-a533afbc-6,YOI-UNK-a533afbc,CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. by eye.,,,,,,,,,,FALSE,FALSE,2.936978584,0.24811997,1,,03/06/2020,,,-1,3,FALSE,36,12,43,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-1,ASH-UNK-40b46b30,Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.487156556,0.08256951,1,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-2,ASH-UNK-40b46b30,CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,3.793610707,0.8025548,,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-3,ASH-UNK-40b46b30,CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.380553878,0.24328077,2,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-4,ASH-UNK-40b46b30,CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,2.235250658,0.17888737,2,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-5,ASH-UNK-40b46b30,CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,2.720709477,0.21544303,2,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-6,ASH-UNK-40b46b30,COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,3.291918433,0.642425,,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-7,ASH-UNK-40b46b30,CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.414235311,0.1773485,2,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-8,ASH-UNK-40b46b30,Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,3.372267319,0.33900568,3,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-9,ASH-UNK-40b46b30,O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.557492701,0.16285786,2,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-10,ASH-UNK-40b46b30,Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.619060662,0.4062933,3,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-11,ASH-UNK-40b46b30,Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,2.592790254,0.12345148,1,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-12,ASH-UNK-40b46b30,Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.791133143,0.24181817,3,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-13,ASH-UNK-40b46b30,CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.881272334,0.20389032,1,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-14,ASH-UNK-40b46b30,CC[N+]1([O-])CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.707386796,0.6237228,,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-15,ASH-UNK-40b46b30,O=C(Nc1cccnc1)C1=CC=C(N2CCCOCC2)C=C2CCCCC21,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,3.486484033,1,,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-16,ASH-UNK-40b46b30,Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,3.699576685,0.38491797,3,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-17,ASH-UNK-40b46b30,CC(=O)Nc1ccc(Oc2nccc(Nc3sc(C)nc3-c3ccccc3)n2)cc1,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,,FALSE,FALSE,2.441427879,0.16133407,2,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-UNK-40b46b30-18,ASH-UNK-40b46b30,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21,,Ashvethaa Rameshkumar,FALSE,FALSE,FALSE,FALSE,FALSE,"by eye, smiles.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.61529661,0.1804523,1,,03/06/2020,,,-1,3,FALSE,40,18,17,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-1,JON-UNI-bb9dc649,COc1c(SC)ccnc1C(=O)N1CCN(C(=O)C/C=C/F)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.911385732,0.29729334,3,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-2,JON-UNI-bb9dc649,CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1SC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,3.019242651,0.21203598,2,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-3,JON-UNI-bb9dc649,COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.871234076,0.1657808,2,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-4,JON-UNI-bb9dc649,CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.349792718,0.12035057,1,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-5,JON-UNI-bb9dc649,COc1ccnc(/C(F)=C(/C2CCN(C(C)=O)CC2)S(N)(=O)=O)c1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.989024654,0.4993396,,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-6,JON-UNI-bb9dc649,COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.699024583,0.1606847,1,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-7,JON-UNI-bb9dc649,CSc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.877477121,0.29446837,3,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-8,JON-UNI-bb9dc649,COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.79210319,0.2336089,1,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-9,JON-UNI-bb9dc649,COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.281620191,0.089631066,1,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-10,JON-UNI-bb9dc649,COc1c(SC)cccc1C(=O)N1CCN(C(=O)C/C=C/F)CC1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.689208694,0.24810493,3,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-11,JON-UNI-bb9dc649,COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.617632102,0.1815322,1,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-12,JON-UNI-bb9dc649,COc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.402461047,0.16516234,2,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-13,JON-UNI-bb9dc649,COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.984430389,0.18537775,1,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-14,JON-UNI-bb9dc649,CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.706284202,0.16365066,2,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-15,JON-UNI-bb9dc649,CSc1cccc(/C(F)=C(/C)C2CCN(C(C)=O)CC2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.618397467,0.1918582,2,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-16,JON-UNI-bb9dc649,COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,TRUE,TRUE,1.837768024,0,0,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-17,JON-UNI-bb9dc649,CSc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,TRUE,TRUE,3.046139807,0.34105283,4,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-18,JON-UNI-bb9dc649,COc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.676823619,0.2433923,2,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-19,JON-UNI-bb9dc649,CSc1cccc(/C(Cl)=C/C2CCN(C(C)=O)CC2)c1SC,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,3.031472664,0.20945188,2,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNI-bb9dc649-20,JON-UNI-bb9dc649,COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves In collaboration with Jeriek Paul Van Den Abeele,,,,,,,,,,FALSE,FALSE,2.471962773,0.08973564,1,,03/06/2020,,,-1,3,FALSE,160,20,337,50,50,DOCKING,12.21933333,11.41076667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-1,SAD-SAT-29425be4,CCN(Cc1ccc(-c2ccc(C(C)(C)C)cc2)s1)C(=O)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.483744133,0.09046238,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-2,SAD-SAT-29425be4,CN(C(=O)C1CCN(C(=O)CCl)CC1)C1(CNC(=O)OC(C)(C)C)CCOC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,3.379352721,0.16271456,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-3,SAD-SAT-29425be4,Cc1ccc(SCCNC(=O)C2CCN(C(=O)CCl)CC2)cc1C,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.209579991,0.088765055,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-4,SAD-SAT-29425be4,CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.578138411,0.089631334,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-5,SAD-SAT-29425be4,Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C)c2C)C(=O)C2CCN(C(=O)CCl)CC2)c1C,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,Ugi,FALSE,FALSE,2.454848076,0.09193368,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-6,SAD-SAT-29425be4,CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)C2CCN(C(=O)CCl)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.288367261,0.0892758,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-7,SAD-SAT-29425be4,CC(c1cccc(Cl)c1)N(CC(C)(C)NC(=O)OC(C)(C)C)C(=O)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,3.236777993,0.16129288,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-8,SAD-SAT-29425be4,CN(Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.296786441,0.09291847,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-9,SAD-SAT-29425be4,CC(C)(C)OC(=O)Cc1cccc(CNC(=O)C2CCN(C(=O)CCl)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.220360192,0.09193321,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-10,SAD-SAT-29425be4,Cc1ccccc1OCCCC(=O)Nc1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.168195843,0.09059028,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-11,SAD-SAT-29425be4,C=CCOc1ccc(CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)(C)C)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.504641511,0.09035981,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-12,SAD-SAT-29425be4,CCCCc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.613989648,0.15849964,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-13,SAD-SAT-29425be4,CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.658319469,0.15850165,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-14,SAD-SAT-29425be4,CC(C)(C)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)s1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.448559553,0.0888853,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-15,SAD-SAT-29425be4,CC(C)c1ccc(CCCNC(=O)C2CCN(C(=O)CCl)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.037488159,0.08872697,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-16,SAD-SAT-29425be4,CC(C)N(Cc1ccc(-c2ccccc2)s1)C(=O)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.389743085,0.09008045,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-17,SAD-SAT-29425be4,COc1cc(N(C(=O)C2CCN(C(=O)CCl)CC2)c2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,3.421906978,0.16094196,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-18,SAD-SAT-29425be4,Cc1cccc(COc2c(C)cc(CN(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2C)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.404717836,0.08930763,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-19,SAD-SAT-29425be4,CN(C)c1ccc(C(CNC(=O)C2CCN(C(=O)CCl)CC2)N(C)C)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.736570821,0.16029254,1,,03/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-20,SAD-SAT-29425be4,Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.245574762,0.0894075,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-21,SAD-SAT-29425be4,CN(CCCCN(C)C(=O)C1CCN(C(=O)CCl)CC1)C(=O)OC(C)(C)C,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.510249039,0.092510276,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-22,SAD-SAT-29425be4,COC(=O)C(C)(C)N(Cc1cccc(OC)c1OC)C(=O)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.699508649,0.09206556,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-23,SAD-SAT-29425be4,CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.946777012,0.16146451,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-24,SAD-SAT-29425be4,C=CC(=O)N1CCC(c2ccc(C(N)=O)c(N(C(=O)C3CCN(C(=O)CCl)CC3)c3ccc(C(=O)N4CCN(C(=O)CCCCNC(=O)OC(C)(C)C)CC4)cc3)n2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,3.575413827,0.33402348,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-25,SAD-SAT-29425be4,CC(C)(C)c1cccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)c2ccc(Cl)cc2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.710777258,0.16001593,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-26,SAD-SAT-29425be4,CC(C)(C)C1CN(C(=O)C2CCN(C(=O)CCl)CC2)CCN1CCOc1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.979009958,0.15956904,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-27,SAD-SAT-29425be4,CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.245300139,0.09041507,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-28,SAD-SAT-29425be4,CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.544040253,0.15808338,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-29,SAD-SAT-29425be4,O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,1.992251671,0.090566754,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-29425be4-30,SAD-SAT-29425be4,CCCN(Cc1ccc(OCC)c(OCC)c1)C(=O)C1CCN(C(=O)CCl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 (x0770 is a placeholder).,,,x0770,,,,,,,FALSE,FALSE,2.287577742,0.08926057,1,,04/06/2020,,,-1,3,FALSE,313,30,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-SAT-b3ff87a1-1,RAF-SAT-b3ff87a1,Cc1cc(CN(C)C(=O)NC2CC2N)no1,,Rafat Satec,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of 2 different compounds.,,,x0107,,,,,,,FALSE,FALSE,3.315202234,0.2379446,1,,04/06/2020,,,-1,3,FALSE,4,4,39,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-SAT-b3ff87a1-2,RAF-SAT-b3ff87a1,COC(=O)c1ccc(C(c2cc(C)on2)N(C)C(=O)NC2CC2)c(NS(C)(=O)=O)c1,,Rafat Satec,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of 2 different compounds.,,,x0107,,,,,,,FALSE,FALSE,3.326549753,0.33978412,3,,04/06/2020,,,-1,3,FALSE,4,4,39,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-SAT-b3ff87a1-3,RAF-SAT-b3ff87a1,NC1CN(C(N)c2ccsc2)CCC1O,,Rafat Satec,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of 2 different compounds.,,,x0107,,,,,,,FALSE,FALSE,4.023502997,0.6365596,,,04/06/2020,,,-1,3,FALSE,4,4,39,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAF-SAT-b3ff87a1-4,RAF-SAT-b3ff87a1,CC(=O)Nc1c(C)ccnc1NC(=O)CCl,,Rafat Satec,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of 2 different compounds.,,,x0107,,,,,,,FALSE,FALSE,2.36618962,0.18797517,1,,04/06/2020,,,-1,3,FALSE,4,4,39,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-15f562e8-1,YOI-UNK-15f562e8,O=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)C1CCN(C(=O)CCl)CC1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,2.565987544,0.1615044,1,,05/06/2020,,,-1,3,FALSE,36,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-15f562e8-2,YOI-UNK-15f562e8,CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,3.171885533,0.19638047,1,,05/06/2020,,,-1,3,FALSE,36,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-15f562e8-3,YOI-UNK-15f562e8,NS(=O)(=O)c1cccc(CN(Cc2cccc(S(N)(=O)=O)c2)CC2CCN(C(=O)CCl)CC2n2os2)c1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,4.053321638,0.8356915,,,05/06/2020,,,-1,3,FALSE,36,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-15f562e8-5,YOI-UNK-15f562e8,CCCN(CC)C(=O)C1CCN(C(=O)CCl)CC1,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,2.198898315,0.08945372,1,,05/06/2020,,,-1,3,FALSE,36,4,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-1,SAD-SAT-689b7d5a,CC(C)(C)CC(=O)N(CC(N)=O)Cc1ccccc1NC(=O)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.364207614,0.09272755,1,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-2,SAD-SAT-689b7d5a,CC(C)(C)C(CN1CCc2ccccc2C1)NC(=O)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,,TRUE,TRUE,2.74781572,0.12362251,0,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-3,SAD-SAT-689b7d5a,CC(C)(C)c1cc(N)cc(NC(=O)Nc2cccnc2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.110847599,0.09516978,1,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-4,SAD-SAT-689b7d5a,CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,,TRUE,TRUE,2.488681373,0,0,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-5,SAD-SAT-689b7d5a,CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.02592626,0.086067244,1,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-6,SAD-SAT-689b7d5a,CCCc1ccc(C(NC(=O)Nc2cccnc2)C(C)C)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,,FALSE,FALSE,2.434568051,0.15478162,1,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-7,SAD-SAT-689b7d5a,COc1cc(NC(=O)Nc2cccnc2)c(C(=O)N2C(C)CCCC2C)cc1OC,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,3.018752913,0.19551405,1,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-8,SAD-SAT-689b7d5a,COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.290761138,0.0849585,1,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-9,SAD-SAT-689b7d5a,CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.570500411,0.05433065,0,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-689b7d5a-10,SAD-SAT-689b7d5a,CSCC[C@H](NC(=O)Nc1cccnc1)C(=O)N(C)C,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 (x0678 is a placeholder).,,,x0678,,,,,,,TRUE,TRUE,2.676817468,0.12393145,0,,05/06/2020,,,-1,3,FALSE,313,10,159,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-1d7050d3-1,SIM-DEM-1d7050d3,O=C(Cc1ccccc1)Nc1cccnc1CNC(=O)NC1CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"Extension of TRY-UNI-714a760b-20 which has IC50 of ca. 1mM Single structure submitted, numerous analogues possible",,,"x0107,x0397,x1382",,,,,,3-aminopyridine-like,FALSE,FALSE,2.057603373,0.14891699,1,,05/06/2020,,,-1,3,FALSE,21,1,114,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-53efccd2-1,MAD-UNK-53efccd2,CCCNCC1CCCCC1(CNc1nnc[nH]1)C(=O)Oc1ccc(C(F)(F)F)cc1C1=CCC(=O)N[C@H]1C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking.,,,,,,,,,,FALSE,FALSE,4.713204813,1,,,05/06/2020,,,-1,3,FALSE,1878,1,10,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-97f54f0c-1,YOI-UNK-97f54f0c,CCc1nc(C2C(F)C2F)ncc1NC(=O)CCl,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,3.852084279,0.7152548,4,,05/06/2020,,,-1,3,FALSE,36,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-1,SAD-SAT-cefd50cc,O=C(Nc1cccnc1)Nc1cccc2c1C2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.053876736,0.18920037,1,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-2,SAD-SAT-cefd50cc,CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,,FALSE,FALSE,2.808738536,0.24790974,2,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-3,SAD-SAT-cefd50cc,Cc1nnc(C2CC[C@H](C(N)=O)C3CC=C(F)CN23)s1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,,FALSE,FALSE,4.353443915,0.90736854,,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-4,SAD-SAT-cefd50cc,Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.014643219,0.24089344,3,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-5,SAD-SAT-cefd50cc,O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,,FALSE,FALSE,3.485005129,0.8525659,,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-6,SAD-SAT-cefd50cc,CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.552228224,0.32133225,2,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-7,SAD-SAT-cefd50cc,Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,,FALSE,FALSE,3.883834439,0.6991212,,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-8,SAD-SAT-cefd50cc,COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,,FALSE,FALSE,3.100513923,0.27745482,4,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-9,SAD-SAT-cefd50cc,Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,,FALSE,FALSE,4.433033655,1,,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-cefd50cc-10,SAD-SAT-cefd50cc,CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 (x0072 is a placeholder).",,,x0072,,,,,,,FALSE,FALSE,2.373900205,0.1610744,1,,05/06/2020,,,-1,3,FALSE,313,10,106,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4e776895-1,MIC-UNK-4e776895,Cc1ccncc1C1c2ncccc2C(c2cccc(Cl)c2)[S+]1[O-],,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to merge fragments x2910 and x2646 with substitution of one amide by sulfoxide in order to avoid abysmal Fsp3. Aims at hydrogen bonds with Glu166 (sulfoxide) and Gly143 (azaheterocycle) at the same time. Pyrazole and pyridone substitution attempts to bind Phe140 and/or Glu166. (by eye). Could not choose x2910 and x2646 as fragments, chose other fragments that bind to the same residues instead Other analogues are possible",,,"x0397,x0678,x0967",,,,,,,FALSE,FALSE,4.114255668,0.7756482,,,05/06/2020,,,-1,3,FALSE,287,5,436,69,69,MANUAL,9.131714286,11.89088095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4e776895-2,MIC-UNK-4e776895,Cc1ccncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-],,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to merge fragments x2910 and x2646 with substitution of one amide by sulfoxide in order to avoid abysmal Fsp3. Aims at hydrogen bonds with Glu166 (sulfoxide) and Gly143 (azaheterocycle) at the same time. Pyrazole and pyridone substitution attempts to bind Phe140 and/or Glu166. (by eye). Could not choose x2910 and x2646 as fragments, chose other fragments that bind to the same residues instead Other analogues are possible",,,"x0397,x0678,x0967",,,,,,,FALSE,FALSE,4.312558855,0.9021241,,,05/06/2020,,,-1,3,FALSE,287,5,436,69,69,MANUAL,9.131714286,11.89088095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4e776895-3,MIC-UNK-4e776895,Cc1onc2c1C(c1cccc(Cl)c1)[S+]([O-])C2c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to merge fragments x2910 and x2646 with substitution of one amide by sulfoxide in order to avoid abysmal Fsp3. Aims at hydrogen bonds with Glu166 (sulfoxide) and Gly143 (azaheterocycle) at the same time. Pyrazole and pyridone substitution attempts to bind Phe140 and/or Glu166. (by eye). Could not choose x2910 and x2646 as fragments, chose other fragments that bind to the same residues instead Other analogues are possible",,,"x0397,x0678,x0967",,,,,,,FALSE,FALSE,4.170709027,0.78197724,,,05/06/2020,,,-1,3,FALSE,287,5,436,69,69,MANUAL,9.131714286,11.89088095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4e776895-4,MIC-UNK-4e776895,Cc1[nH]ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-],,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to merge fragments x2910 and x2646 with substitution of one amide by sulfoxide in order to avoid abysmal Fsp3. Aims at hydrogen bonds with Glu166 (sulfoxide) and Gly143 (azaheterocycle) at the same time. Pyrazole and pyridone substitution attempts to bind Phe140 and/or Glu166. (by eye). Could not choose x2910 and x2646 as fragments, chose other fragments that bind to the same residues instead Other analogues are possible",,,"x0397,x0678,x0967",,,,,,,FALSE,FALSE,4.54584982,1,,,05/06/2020,,,-1,3,FALSE,287,5,436,69,69,MANUAL,9.131714286,11.89088095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4e776895-5,MIC-UNK-4e776895,Cc1cc(O)ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-],,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to merge fragments x2910 and x2646 with substitution of one amide by sulfoxide in order to avoid abysmal Fsp3. Aims at hydrogen bonds with Glu166 (sulfoxide) and Gly143 (azaheterocycle) at the same time. Pyrazole and pyridone substitution attempts to bind Phe140 and/or Glu166. (by eye). Could not choose x2910 and x2646 as fragments, chose other fragments that bind to the same residues instead Other analogues are possible",,,"x0397,x0678,x0967",,,,,,,FALSE,FALSE,4.566757158,0.77993715,,,05/06/2020,,,-1,3,FALSE,287,5,436,69,69,MANUAL,9.131714286,11.89088095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5ce21166-1,MIC-UNK-5ce21166,[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Simple compounds to check if amide to sulfoxide substitution would work for aminopyridine series. Corresponding sulfides are available at Enamine (Z829964940 Z2067091472).,,,x0678,,,,,,,FALSE,FALSE,3.345438727,1,,,05/06/2020,,,-1,3,FALSE,287,2,173,22,22,MANUAL_POSSIBLY,9.384202899,12.94154928,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5ce21166-2,MIC-UNK-5ce21166,[O-][S+](Cc1cn[nH]c1)Cc1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Simple compounds to check if amide to sulfoxide substitution would work for aminopyridine series. Corresponding sulfides are available at Enamine (Z829964940 Z2067091472).,,,x0678,,,,,,,FALSE,FALSE,3.79521877,0.7440663,,,05/06/2020,,,-1,3,FALSE,287,2,173,22,22,MANUAL_POSSIBLY,9.384202899,12.94154928,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-1,ROD-LAS-d5538ff9,Cc1nn(-c2ccccc2)c(Nc2cccc(C(F)(F)F)c2)c1NS(C)(=O)=O,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,FALSE,FALSE,2.385544807,0.16303594,2,,05/06/2020,06/06/2020,30/06/2020,3,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-2,ROD-LAS-d5538ff9,CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1,,Rodolfo Do Couto Maia,FALSE,FALSE,FALSE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,FALSE,FALSE,2.277609797,0.08429631,1,,05/06/2020,,,-1,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-3,ROD-LAS-d5538ff9,O=C(N/N=C/c1c[nH]cn1)C1CCCCC1,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,FALSE,FALSE,2.811783173,0.09477516,1,,05/06/2020,06/06/2020,30/06/2020,3,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-4,ROD-LAS-d5538ff9,O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,FALSE,FALSE,2.345551378,0.1157656,1,,05/06/2020,06/06/2020,30/06/2020,3,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-5,ROD-LAS-d5538ff9,Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,FALSE,FALSE,2.612120467,0.13936846,1,,05/06/2020,06/06/2020,30/06/2020,3,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-6,ROD-LAS-d5538ff9,CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21,,Rodolfo Do Couto Maia,FALSE,TRUE,FALSE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,TRUE,TRUE,2.211695011,0,0,,05/06/2020,06/06/2020,,-1,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-7,ROD-LAS-d5538ff9,Cc1csc(C(=O)N/N=C/c2cccnc2)c1N,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,FALSE,FALSE,2.652276964,0.13583308,1,,05/06/2020,06/06/2020,30/06/2020,3,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-8,ROD-LAS-d5538ff9,CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,,FALSE,FALSE,2.19342537,0.16903047,2,,05/06/2020,06/06/2020,30/06/2020,3,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-LAS-d5538ff9-9,ROD-LAS-d5538ff9,O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,FALSE,FALSE,"We created a fragment-based pharmacophore model to identify the key interactions involved in the molecular recognition at the catalytic site of MPRO by analysing the fragments obtained by the Diamond Light Source researchers. Then, we performed molecular docking-based virtual screening of MPRO. Next, we used the information generated by the fragment-based pharmacophore model to assist the analysis of the docking poses of the 50 best scored compounds, thus, refining our final ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.044843269,0.13183938,1,,05/06/2020,06/06/2020,30/06/2020,3,3,FALSE,18,9,489,72,72,DOCKING,19.97251557,12.85286613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-1,SAD-SAT-f25ee457,O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,,FALSE,FALSE,2.78632071,0.19890404,1,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-2,SAD-SAT-f25ee457,N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,,FALSE,FALSE,2.417707256,0.5454378,,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-3,SAD-SAT-f25ee457,N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,2.348354553,0.20904768,3,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-4,SAD-SAT-f25ee457,N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,,FALSE,FALSE,2.396001797,0.26312163,3,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-5,SAD-SAT-f25ee457,O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,,FALSE,FALSE,2.765056937,0.1555835,1,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-6,SAD-SAT-f25ee457,CC1CN2Cc3ccc(S(N)(=O)=O)c(c32)N1C(=O)Cc1c[nH]c2ncccc12,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,3.513303605,0.620384,,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-7,SAD-SAT-f25ee457,Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,2.13819717,0.2563628,3,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-8,SAD-SAT-f25ee457,NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,3-aminopyridine-like,FALSE,FALSE,2.008314931,0.16896653,2,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-9,SAD-SAT-f25ee457,Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,,FALSE,FALSE,2.582745467,0.1867909,2,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f25ee457-10,SAD-SAT-f25ee457,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds taken from https://discuss. postera. ai/t/fragmenstein-merging/1461/7 and filtered through Alex M. Clark's predictor at https://molmatinf. com/covid19 (x0395 is a placeholder).,,,x0395,,,,,,,FALSE,FALSE,3.278822407,0.43928984,3,,05/06/2020,,,-1,3,FALSE,313,10,185,28,28,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-2a1e3b25-1,BEN-BAS-2a1e3b25,O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCCC(c2ccn[nH]2)C1,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z1023116522",,,,,,,,,,TRUE,TRUE,3.342863992,0.124114856,0,,05/06/2020,,,-1,3,FALSE,26,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AHN-SAT-324b361c-1,AHN-SAT-324b361c,C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1,,Ahnaf Khan,FALSE,FALSE,FALSE,FALSE,FALSE,from Enamine ChloroAcetAmides file.,,,x0165,,,,,,,TRUE,TRUE,2.302837546,0,0,,05/06/2020,,,-1,3,FALSE,35,1,37,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-66895286-1,MIC-UNK-66895286,O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1,,Michal K,FALSE,TRUE,TRUE,TRUE,TRUE,"Attempt to bind Phe140 and/or Glu166 (like in x2910) by modifying pyridine from several successful aminopyridine compounds. Other analogues are possible, but some look like iminoquinones and can be redox-active",99.5,4.002176919,x0678,x11532,x11532,x11532,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.041176569,0,0,06/06/2020,06/06/2020,28/07/2020,01/09/2020,4,3,FALSE,287,5,211,31,31,MANUAL_POSSIBLY,16.3472549,12.0080098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-66895286-2,MIC-UNK-66895286,O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to bind Phe140 and/or Glu166 (like in x2910) by modifying pyridine from several successful aminopyridine compounds. Other analogues are possible, but some look like iminoquinones and can be redox-active",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.054306335,0.05401996,0,,06/06/2020,,,-1,3,FALSE,287,5,211,31,31,MANUAL_POSSIBLY,16.3472549,12.0080098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-66895286-3,MIC-UNK-66895286,Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1,,Michal K,FALSE,TRUE,TRUE,TRUE,TRUE,"Attempt to bind Phe140 and/or Glu166 (like in x2910) by modifying pyridine from several successful aminopyridine compounds. Other analogues are possible, but some look like iminoquinones and can be redox-active",54.6,4.262807357,x0678,x11540,x11540,x11540,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.033198313,0.05476991,0,06/06/2020,06/06/2020,28/07/2020,01/09/2020,4,3,FALSE,287,5,211,31,31,MANUAL_POSSIBLY,16.3472549,12.0080098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-66895286-4,MIC-UNK-66895286,Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to bind Phe140 and/or Glu166 (like in x2910) by modifying pyridine from several successful aminopyridine compounds. Other analogues are possible, but some look like iminoquinones and can be redox-active",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.260263748,0.16406979,2,,06/06/2020,,,-1,3,FALSE,287,5,211,31,31,MANUAL_POSSIBLY,16.3472549,12.0080098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-66895286-5,MIC-UNK-66895286,O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt to bind Phe140 and/or Glu166 (like in x2910) by modifying pyridine from several successful aminopyridine compounds. Other analogues are possible, but some look like iminoquinones and can be redox-active",,,x0678,,,,,,3-aminopyridine-like,FALSE,FALSE,2.070134346,0.18606645,2,,06/06/2020,,,-1,3,FALSE,287,5,211,31,31,MANUAL_POSSIBLY,16.3472549,12.0080098,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-a53b70f8-1,ABI-SAT-a53b70f8,N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 31st; reference from my old molecules.,,,,,,,,,,FALSE,FALSE,3.212866395,0.123087674,0,,06/06/2020,,,-1,3,FALSE,88,5,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-a53b70f8-2,ABI-SAT-a53b70f8,O=C(c1cncc(Cl)c1)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 31st; reference from my old molecules.,,,,,,,,,,FALSE,FALSE,3.112754474,0.12336704,0,,06/06/2020,,,-1,3,FALSE,88,5,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-a53b70f8-3,ABI-SAT-a53b70f8,N#Cc1cncc(C(=O)CS(=O)(=O)Cc2ncc(C(F)(F)F)[nH]2)c1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 31st; reference from my old molecules.,,,,,,,,,,FALSE,FALSE,3.129546177,0.16713242,2,,06/06/2020,,,-1,3,FALSE,88,5,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-a53b70f8-4,ABI-SAT-a53b70f8,CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 31st; reference from my old molecules.,,,,,,,,,,FALSE,FALSE,3.275504608,0.36516437,4,,06/06/2020,,,-1,3,FALSE,88,5,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-a53b70f8-5,ABI-SAT-a53b70f8,Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,May 31st; reference from my old molecules.,,,,,,,,,,FALSE,FALSE,3.33204153,0.3206048,3,,06/06/2020,,,-1,3,FALSE,88,5,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-1,SAD-SAT-135344c3,O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,,TRUE,TRUE,2.132836259,0.054572664,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-2,SAD-SAT-135344c3,O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,,TRUE,TRUE,1.923682005,0.054450866,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-3,SAD-SAT-135344c3,O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,,TRUE,TRUE,2.048385852,0.05456314,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-4,SAD-SAT-135344c3,O=C(Nc1cccnc1)NC1CCN(S(=O)(=O)c2ccc(I)cc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.173243003,0.054437988,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-5,SAD-SAT-135344c3,CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.103173927,0.085853204,1,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-6,SAD-SAT-135344c3,O=C(NCCNS(=O)(=O)c1ccc(Cl)s1)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,,TRUE,TRUE,2.244126831,0.054067414,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-7,SAD-SAT-135344c3,CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.006980259,0.083815455,1,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-8,SAD-SAT-135344c3,O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,,TRUE,TRUE,2.040290413,0.054245524,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-9,SAD-SAT-135344c3,CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,,TRUE,TRUE,1.963364197,0.054348074,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-135344c3-10,SAD-SAT-135344c3,NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules (out of ~14K) pyridine_urea ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/5 sorted by fragment % on https://molmatinf. com/covid19/.",,,x0434,,,,,,,TRUE,TRUE,1.972809213,0.054221537,0,,06/06/2020,,,-1,3,FALSE,313,10,229,25,25,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-144e4c15-1,YOI-UNK-144e4c15,N#CCc1nc(C2CO2)ncc1NC(=O)CCl,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. Modified enamine molecules.,,,,,,,,,,FALSE,FALSE,3.580324808,0.32934675,2,,06/06/2020,,,-1,3,FALSE,36,4,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-144e4c15-2,YOI-UNK-144e4c15,N#CC(c1ncncc1NC(=O)CCl)C1CC1F,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. Modified enamine molecules.,,,,,,,,,,FALSE,FALSE,4.24264543,0.40894422,3,,06/06/2020,,,-1,3,FALSE,36,4,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-144e4c15-3,YOI-UNK-144e4c15,CN(C(=O)CCl)c1cncnc1C(C#N)C1C(F)C1F,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. Modified enamine molecules.,,,,,,,,,,FALSE,FALSE,4.575169542,0.78723943,,,06/06/2020,,,-1,3,FALSE,36,4,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YOI-UNK-144e4c15-4,YOI-UNK-144e4c15,CNC1C=C(C(C2CCPC2)C2CNC(S(N)(=O)=O)C(C#N)C2)C=CN1C(=O)CCl,,Yoishik Rakshit,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. Modified enamine molecules.,,,,,,,,,,FALSE,FALSE,6.158680372,1,,,06/06/2020,,,-1,3,FALSE,36,4,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-8ef90bd9-1,MAD-UNK-8ef90bd9,NC[C@@H]1NC(=O)CC=C1c1cc(C(F)F)ccc1OC(=O)C1(CNc2nnc[nH]2)CCCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,eye.,,,,,,,,,,FALSE,FALSE,4.209494473,0.84918505,,,06/06/2020,,,-1,3,FALSE,1878,1,6,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-1,SAD-SAT-f2e2579e,O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccc4cnccc34)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.455197076,0.08957395,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-2,SAD-SAT-f2e2579e,O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.426320999,0.09018328,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-3,SAD-SAT-f2e2579e,O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.389151193,0.08925247,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-4,SAD-SAT-f2e2579e,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.346413639,0.08930158,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-5,SAD-SAT-f2e2579e,NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.306857188,0.09100095,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-6,SAD-SAT-f2e2579e,O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.342153736,0.089949384,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-7,SAD-SAT-f2e2579e,O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.443610432,0.09162171,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-8,SAD-SAT-f2e2579e,O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.34807495,0.08947871,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-9,SAD-SAT-f2e2579e,O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc(Br)s3)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.453802219,0.09079835,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-f2e2579e-10,SAD-SAT-f2e2579e,N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.283642699,0.08894404,1,,06/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-4fb93ec7-1,SIM-DEM-4fb93ec7,CNC(=O)CN1CCN(C)CC1C(=O)Nc1cnccc1C,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,By eye. Synthesised from EN300-99709,,,"x0072,x0107",,,,,,,FALSE,FALSE,2.84178784,0.23302852,2,,06/06/2020,,,-1,3,FALSE,21,1,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-2d7ee9fd-1,SIM-DEM-2d7ee9fd,CNC(=O)COC1(CC(=O)Nc2cnccc2C)CCN(C)CC1,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Synthesis starts with Reformatsky reaction of EN300-19200 (this is known) followed by saponification, amide formation, alkylation with ethylbromoacetate and finally formation of the primary amide",,,"x0072,x0107,x1093",,,,,,3-aminopyridine-like,FALSE,FALSE,2.817802264,0.16462094,2,,09/06/2020,,,-1,3,FALSE,21,1,203,27,27,MANUAL_POSSIBLY,14.17285714,11.66197143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d2866bdf-1,ALP-POS-d2866bdf,CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Side product of ALP-POS-c59291d4-4, might as well test that too",,,x0072,x10876,x10876,x10876,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.387465664,0.08230319,1,,09/06/2020,,,-1,3,FALSE,893,1,65,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-1,LON-WEI-ff7b210a,O=C1/C(=C/c2ccc(O)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,,,,,,,,,,TRUE,TRUE,2.24410268,0,0,,09/06/2020,15/06/2020,,-1,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-2,LON-WEI-ff7b210a,CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann. Hits from Weizmann HTS that are available from Enamine as screening compounds.,,,,,,,,,,TRUE,TRUE,2.430912046,0,0,,09/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,353,139,139,MANUAL_POSSIBLY,48.5815942,24.32615507,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-3,LON-WEI-ff7b210a,CCOc1ccccc1/C=C1/C(=O)NC(=O)c2ccccc21,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,,,,,,,,,,TRUE,TRUE,2.007611269,0,0,,09/06/2020,15/06/2020,,-1,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-4,LON-WEI-ff7b210a,CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2Cc2ccccc2)n1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,0.504,6.297569464,,,,,,,,TRUE,TRUE,2.175502682,0,0,10/06/2020,10/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-5,LON-WEI-ff7b210a,CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,1.6,5.795880017,,,,,,,,TRUE,TRUE,2.339717706,0,0,10/06/2020,10/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-6,LON-WEI-ff7b210a,COc1ccc(C(=O)Nc2cccc(/C=C3/C(=O)NC(=O)c4ccccc43)c2)cc1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,,,,,,,,,,TRUE,TRUE,2.054113389,0,0,,10/06/2020,15/06/2020,,-1,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-7,LON-WEI-ff7b210a,Sc1nc2ccccc2c2nc(CCc3ccccc3)nn12,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,,,,,,,,,,TRUE,TRUE,2.365820162,0,0,,10/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-8,LON-WEI-ff7b210a,NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann. First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,TRUE,TRUE,3.370935453,0,0,,10/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,569,231,231,MANUAL_POSSIBLY,82.80859649,29.83499298,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-9,LON-WEI-ff7b210a,O=C(c1ccccc1)N1CCN(C(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,,,,,,,,,,TRUE,TRUE,2.356115589,0,0,,10/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-10,LON-WEI-ff7b210a,CCn1c(CSc2nc(C)c(C)n2CC2CCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann. Hits from Weizmann HTS that are available from Enamine as screening compounds.,,,,,,,,,,TRUE,TRUE,3.131217277,0,0,,10/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,353,139,139,MANUAL_POSSIBLY,48.5815942,24.32615507,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-ff7b210a-11,LON-WEI-ff7b210a,O=C(CSC1=NCCS1)c1cc(Cl)ccc1Cl,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Enamine-available hits (>80% inhibition at 10uM) from the HTS against Mpro run at Weizmann.,,,,,,,,,,TRUE,TRUE,2.517585813,0,0,,10/06/2020,15/06/2020,24/06/2020,3,3,FALSE,491,14,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SIM-DEM-f31d0e65-1,SIM-DEM-f31d0e65,Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O,,Simon Wheeler,FALSE,FALSE,FALSE,FALSE,FALSE,By eye. Benzene rings of fragment 434 and 107 overlap so can maybe append the sidechain of 72. EN300-191624 a useful building block,,,"x0072,x0107",,,,,,3-aminopyridine-like,FALSE,FALSE,2.167376088,0.15161206,1,,10/06/2020,,,-1,3,FALSE,21,1,135,23,23,MANUAL_POSSIBLY,4.776181818,11.14773636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-1,SAD-SAT-9a6c5cf3,O=C(CCl)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.552315221,0.09133904,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-2,SAD-SAT-9a6c5cf3,Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.17804099,0.08943169,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-3,SAD-SAT-9a6c5cf3,O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.516105857,0.09011893,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-4,SAD-SAT-9a6c5cf3,Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)C4CCN(C(=O)CCl)CC4)CC3)cccc2c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.474872512,0.089168504,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-5,SAD-SAT-9a6c5cf3,O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.276689788,0.09010747,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-6,SAD-SAT-9a6c5cf3,O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.341095933,0.08987887,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-7,SAD-SAT-9a6c5cf3,Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.41059039,0.09092693,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-8,SAD-SAT-9a6c5cf3,O=C(CCl)N1CCC(C(=O)N(CC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c2ccc3ccccc3c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,3.379964878,0.16630544,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-9,SAD-SAT-9a6c5cf3,O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.345949883,0.09084896,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-9a6c5cf3-10,SAD-SAT-9a6c5cf3,O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 (out of ~26K) piperidine-amides ""magic merges"" from https://discuss. postera. ai/t/compound-sets-to-score-for-how-well-they-can-recapitulate-fragment-mergers/1479/6 sorted by fragment % on https://molmatinf. com/covid19/.",,,x1358,,,,,,,FALSE,FALSE,2.218632397,0.0903049,1,,10/06/2020,,,-1,3,FALSE,313,10,223,24,24,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-1,SAD-SAT-1f400d17,C=CC(=O)N1CCN(Cc2ccccc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,1.781216974,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-2,SAD-SAT-1f400d17,C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,1.891569408,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-3,SAD-SAT-1f400d17,C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.878940921,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-4,SAD-SAT-1f400d17,C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.699858832,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-5,SAD-SAT-1f400d17,C=CC(=O)N(CC)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.333010434,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-6,SAD-SAT-1f400d17,C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,1.870205471,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-7,SAD-SAT-1f400d17,C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,1.974429793,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-8,SAD-SAT-1f400d17,C=CC(=O)NC1CCN(Cc2cccs2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.238919957,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-9,SAD-SAT-1f400d17,C=CC(=O)N1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.788423436,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-1f400d17-10,SAD-SAT-1f400d17,C=CC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 molecules (~out of 10k) from Enamine Acrylamides set filtered through https://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.000147664,0,0,,13/06/2020,,,-1,3,FALSE,313,10,131,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-182116e9-1,ALP-POS-182116e9,COc1cc2nnn(CC(=O)NCc3ccn(C)c3)c2cc1OC,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Corrected structures to ALP-POS-c0ee8219 series.,,,,,,,,,,FALSE,FALSE,2.429964931,0.090431094,1,,13/06/2020,30/05/2020,,-1,3,FALSE,893,4,50,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-182116e9-2,ALP-POS-182116e9,COc1cc2nnn(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)c2cc1OC,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Corrected structures to ALP-POS-c0ee8219 series.,,,,,,,,,,FALSE,FALSE,2.97059744,0.230254,2,,13/06/2020,30/05/2020,,-1,3,FALSE,893,4,50,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-182116e9-3,ALP-POS-182116e9,COc1cc2nnn(CC(=O)NC(CC(N)=O)c3cccn3C)c2cc1OC,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Corrected structures to ALP-POS-c0ee8219 series.,,,,,,,,,,FALSE,FALSE,3.117866237,0.18407837,1,,13/06/2020,30/05/2020,,-1,3,FALSE,893,4,50,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-182116e9-4,ALP-POS-182116e9,COc1cc2nnn(CC(=O)NC3(CC(N)=O)CCc4cccnc43)c2cc1OC,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Corrected structures to ALP-POS-c0ee8219 series.,,,,,,,,,,FALSE,FALSE,3.449885339,0.25357428,1,,13/06/2020,30/05/2020,,-1,3,FALSE,893,4,50,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea979c74-1,MIC-UNK-ea979c74,CC(=O)NCC[C@H]1COc2c(NC(=O)Cc3cnccc3C)cc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of N-acetyl-fluorotryptamine (x104) and one of many examples from aminopyridine series (by eye). As indole NH faces solvent, I chose to replace indole ring with dihydrobenzofuran system in order to simplify synthesis, place amide-containing chain at proper angle, and increase stability (?) Addition of another lipophilic substituent, like in JOR-UNI-2fc98d0b-12 is possible and probably feasible One of simpler syntheses would use 5-chloro-7-nitrobenzofuran-3(2H)-one as one of starting materials with Wittig reaction, olefin metathesis with allylacetamide and catalytic hydrogenation as key steps",,,"x0104,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.202475187,0.4588481,3,,13/06/2020,,,-1,3,FALSE,287,4,608,82,82,MANUAL,23.68656566,13.73603535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea979c74-2,MIC-UNK-ea979c74,CC(=O)NCC[C@H]1COc2c(NC(=O)Nc3cnccc3C)cc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of N-acetyl-fluorotryptamine (x104) and one of many examples from aminopyridine series (by eye). As indole NH faces solvent, I chose to replace indole ring with dihydrobenzofuran system in order to simplify synthesis, place amide-containing chain at proper angle, and increase stability (?) Addition of another lipophilic substituent, like in JOR-UNI-2fc98d0b-12 is possible and probably feasible One of simpler syntheses would use 5-chloro-7-nitrobenzofuran-3(2H)-one as one of starting materials with Wittig reaction, olefin metathesis with allylacetamide and catalytic hydrogenation as key steps",,,"x0104,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.158719519,0.4398006,3,,13/06/2020,,,-1,3,FALSE,287,4,608,82,82,MANUAL,23.68656566,13.73603535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea979c74-3,MIC-UNK-ea979c74,CC(=O)NCC[C@H]1COc2c(CC(=O)Nc3cnccc3C)cc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of N-acetyl-fluorotryptamine (x104) and one of many examples from aminopyridine series (by eye). As indole NH faces solvent, I chose to replace indole ring with dihydrobenzofuran system in order to simplify synthesis, place amide-containing chain at proper angle, and increase stability (?) Addition of another lipophilic substituent, like in JOR-UNI-2fc98d0b-12 is possible and probably feasible One of simpler syntheses would use 5-chloro-7-nitrobenzofuran-3(2H)-one as one of starting materials with Wittig reaction, olefin metathesis with allylacetamide and catalytic hydrogenation as key steps",,,"x0104,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.154696847,0.45104337,4,,13/06/2020,,,-1,3,FALSE,287,4,608,82,82,MANUAL,23.68656566,13.73603535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea979c74-4,MIC-UNK-ea979c74,CC(=O)NCC[C@H]1COc2c1cc(Cl)cc2N(CCC1CCCCC1)C(=O)Nc1cnccc1C,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of N-acetyl-fluorotryptamine (x104) and one of many examples from aminopyridine series (by eye). As indole NH faces solvent, I chose to replace indole ring with dihydrobenzofuran system in order to simplify synthesis, place amide-containing chain at proper angle, and increase stability (?) Addition of another lipophilic substituent, like in JOR-UNI-2fc98d0b-12 is possible and probably feasible One of simpler syntheses would use 5-chloro-7-nitrobenzofuran-3(2H)-one as one of starting materials with Wittig reaction, olefin metathesis with allylacetamide and catalytic hydrogenation as key steps",,,"x0104,x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.470253903,0.4395564,3,,13/06/2020,,,-1,3,FALSE,287,4,608,82,82,MANUAL,23.68656566,13.73603535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-UNK-e04cca0d-1,MAN-UNK-e04cca0d,C=C(C)C1CC=C(C)CC1,,Manuel Milla,FALSE,FALSE,FALSE,FALSE,FALSE,"It is limonene, which is used as a substitute for detergent",,,,,,,,,,TRUE,TRUE,3.164895515,0,0,,13/06/2020,,,-1,3,FALSE,4,1,61,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-1,SAD-SAT-b55127ae,C=CC(=O)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.028532279,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-2,SAD-SAT-b55127ae,C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.49206078,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-3,SAD-SAT-b55127ae,C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.524033319,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-4,SAD-SAT-b55127ae,C=CC(=O)N1CCN(Cc2cccnc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.055396252,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-5,SAD-SAT-b55127ae,C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.128086671,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-6,SAD-SAT-b55127ae,C=CC(=O)N1CCC(C(=O)Nc2ccnn2Cc2ccc(Cl)s2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.577719058,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-7,SAD-SAT-b55127ae,C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.229574633,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-8,SAD-SAT-b55127ae,C=CC(=O)NCCC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.257783206,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-9,SAD-SAT-b55127ae,C=CC(=O)N1CCC(C(=O)N2CCc3c(cccc3S(N)(=O)=O)C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.54724872,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-b55127ae-10,SAD-SAT-b55127ae,C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,10 (out of ~10k) Enamine Acrylamides filtered through http://molmatinf. com/covid19/ (x0831 is a placeholder).,,,x0831,,,,,,,TRUE,TRUE,2.330801851,0,0,,14/06/2020,,,-1,3,FALSE,313,10,111,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-ddc50085-1,ABI-SAT-ddc50085,C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by my old molecules doodles.,,,,,,,,,,FALSE,FALSE,3.304244031,0.23282255,2,,14/06/2020,,,-1,3,FALSE,88,4,39,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-ddc50085-2,ABI-SAT-ddc50085,C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)C2C=CC=C2C(F)(F)F)CC1C#N,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by my old molecules doodles.,,,,,,,,,,FALSE,FALSE,4.31169827,0.7209867,,,14/06/2020,,,-1,3,FALSE,88,4,39,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-ddc50085-3,ABI-SAT-ddc50085,CS(=O)(=O)C1CCC(CF)C(C#N)C1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by my old molecules doodles.,,,,,,,,,,FALSE,FALSE,4.232564066,0.3215462,2,,14/06/2020,,,-1,3,FALSE,88,4,39,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ABI-SAT-ddc50085-4,ABI-SAT-ddc50085,CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1,,Abintha SATEC,FALSE,FALSE,FALSE,FALSE,FALSE,inspired by my old molecules doodles.,,,,,,,,,,FALSE,FALSE,2.865820896,0.17711578,2,,14/06/2020,,,-1,3,FALSE,88,4,39,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-8a168a37-1,JOH-UNI-8a168a37,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Potential for S-S disulphide formation (as with Plavix, omeprazole, proton pump inhibitors) One representative ACE inhibitor. Studies show no contraindications in covid-19 for patients. x0874 by eye, similar size If covalent trapping of a cys protease is unprecedented in drugs (only Ph III) then maybe we could go back to medicinal chemistry and look to other ways of trapping the Cys? Might be a more subtle approach and fragment like?",,,x0874,,,,,,,TRUE,TRUE,3.032546606,0,0,,14/06/2020,,,-1,3,FALSE,251,1,441,70,70,MANUAL_POSSIBLY,11.05351351,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-e67e7ba0-1,ANT-OPE-e67e7ba0,C=CC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)[C@H](CC(C)C)C1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of a top scoring compound.,,,,,,,,,,FALSE,FALSE,2.961458238,0.23009743,2,,14/06/2020,,,-1,3,FALSE,42,1,41,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-3756b28b-1,ANT-OPE-3756b28b,C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Pocket should be big enough for cyclopropyl.,,,x0161,,,,,,,FALSE,FALSE,2.708978764,0.20215145,1,,14/06/2020,,,-1,3,FALSE,42,1,46,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-UBA-9f922de6-1,MAN-UBA-9f922de6,OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5,,Manuel Milla,FALSE,FALSE,FALSE,FALSE,FALSE,"https://www. ncbi. nlm. nih. gov/pmc/articles/PMC7114104/ In conclusion, the compounds extracted from A. annua, L. radiata, P. lingua, and L. aggregata have been identified to show antiviral activity against SARS-CoV in Vero cell-based CPE/MTS screening. Further structure and activity study has determined that lycorine is an active component in the alkaloid portion of the herbal plant L. radiata. The results from our study provide strong support for the usage of these herbs to treat SARS-CoV infectious diseases. Our results also demonstrated that lycorine is a good candidate for the development of new antiviral medicine. This batch is the top approximately 50 hits selected from the ChemSelleck Antiviral compound set (L7000) which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers SD file available on request",,,,,,,,,,TRUE,TRUE,4.165134749,0.16094379,0,,14/06/2020,,,-1,3,FALSE,4,2,2335,939,,MANUAL_POSSIBLY,345.419728,63.87490653,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-1,JOH-UNI-e19b918c,O=C1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,4.088163508,0.25496268,1,,14/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-2,JOH-UNI-e19b918c,O=C1C=C2CCN3Cc4cc5c(cc4C(C1)C23)OCO5,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,3.751749919,0.5002076,3,,14/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-3,JOH-UNI-e19b918c,O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,3.02087519,0.32852057,3,,14/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-4,JOH-UNI-e19b918c,C=CC(=O)NCc1ccc2c(c1)OCO2,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,TRUE,TRUE,2.063987144,0,0,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-5,JOH-UNI-e19b918c,C=CC(=O)N1Cc2cc3c(cc2C1)OCO3,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,2.528741786,0.08670397,1,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-6,JOH-UNI-e19b918c,O=C1C=C2CCN(C(=O)c3ccc4c(c3)OCO4)C2CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,2.978713652,0.35266718,3,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-7,JOH-UNI-e19b918c,C1=C2CCN3Cc4cc5c(cc4C(C4OC14)C23)OCO5,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,4.288771186,0.939354,,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-8,JOH-UNI-e19b918c,O=C1C=CCN1Cc1ccc2c(c1)OCO2,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,2.475439474,0.1367652,1,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-9,JOH-UNI-e19b918c,O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,TRUE,TRUE,2.294070036,0,0,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-10,JOH-UNI-e19b918c,O=C(CCl)N1Cc2cc3c(cc2C1)OCO3,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,2.433748141,0.08793134,1,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-11,JOH-UNI-e19b918c,O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2C1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,3.049691025,0.33081645,2,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-12,JOH-UNI-e19b918c,O=C(CCl)N1CCc2cc3c(cc2C1)OCO3,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,2.348994054,0.08840602,1,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-13,JOH-UNI-e19b918c,C=CC(=O)N1CCc2cc3c(cc2C1)OCO3,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,2.455759204,0.08674141,1,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e19b918c-14,JOH-UNI-e19b918c,O=C1C=CC2Cc3cc4c(cc3CN12)OCO4,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye; similarity of x0752 to MAN-UBA-9f922de6 Test MAN-UBA-9f922de6-1 Vs MPro first? if good, then simple ones are very easy to make",,,x0752,,,,,,,FALSE,FALSE,3.400650576,0.6126587,,,15/06/2020,,,-1,3,FALSE,251,14,134,22,22,MANUAL_POSSIBLY,5.688461538,10.35437692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-1,LON-WEI-af038623,C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,FALSE,FALSE,2.453669593,0.19963376,3,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-2,LON-WEI-af038623,C=CC(=O)NCc1cc2ccccc2cn1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,FALSE,FALSE,2.156743793,0.08668491,1,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-3,LON-WEI-af038623,C=CC(=O)Nc1cncc2ccccc12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,TRUE,TRUE,2.13567802,0.08559741,0,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-4,LON-WEI-af038623,C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,FALSE,FALSE,3.873498491,0.46181315,3,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-5,LON-WEI-af038623,C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,FALSE,FALSE,3.902827414,0.4932422,3,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-6,LON-WEI-af038623,C=CC(=O)NCCNc1cc(F)cc2c(CCNC(C)=O)c[nH]c12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,FALSE,FALSE,2.652553585,0.25522783,3,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-7,LON-WEI-af038623,C=CC(=O)Nc1ccccc1Nc1cnccc1C,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,FALSE,FALSE,2.160677149,0.14666432,1,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-8,LON-WEI-af038623,C=CC(=O)Nc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.131591621,0.16960743,1,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-af038623-9,LON-WEI-af038623,C=CC(=O)NCCCNc1cccc2cnccc12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,"Based on a computational protocol we developed to introduce acrylamides to relevant fragments PDBs each are based on are as follows: 5REH 5RGV 5RGV 5REZ 5REZ 5R7Z 5RE4 5RGY 5RGV.",,,,,,,,,,FALSE,FALSE,2.22532223,0.08878322,1,,15/06/2020,15/06/2020,,-1,3,FALSE,491,9,194,30,30,MANUAL_POSSIBLY,11.35569892,14.08622043,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bbe8d7ff-1,PET-UNK-bbe8d7ff,Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The objective of the design is to assess the benefits of linking warheads that can reversibly form covalent bonds with the catalytic cysteine to the fragment-derived inhibitor X_2646. The two selected warheads would be expected to provide a good range of 'warhead affinity' for cysteine proteases such as cathepsins and cruzain. Having IC50 values for these two compounds could inform predictions for other warheads such α-ketoamides. The binding modes have been generated by manual manipulation of the model of the bound X_2646 ligand. I have uploaded some notes to figshare and a PDB file with potential binding modes can also be downloaded: https://doi. org/10. 6084/m9. figshare. 12440486. v1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.496668653,0.16210869,2,,15/06/2020,,,-1,3,FALSE,620,2,698,111,111,MANUAL,10.8524359,11.17661795,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bbe8d7ff-2,PET-UNK-bbe8d7ff,Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,The objective of the design is to assess the benefits of linking warheads that can reversibly form covalent bonds with the catalytic cysteine to the fragment-derived inhibitor X_2646. The two selected warheads would be expected to provide a good range of 'warhead affinity' for cysteine proteases such as cathepsins and cruzain. Having IC50 values for these two compounds could inform predictions for other warheads such α-ketoamides. The binding modes have been generated by manual manipulation of the model of the bound X_2646 ligand. I have uploaded some notes to figshare and a PDB file with potential binding modes can also be downloaded: https://doi. org/10. 6084/m9. figshare. 12440486. v1.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.462351313,0,0,16/06/2020,16/06/2020,19/08/2020,09/09/2020,4,3,FALSE,620,2,698,111,111,MANUAL,10.8524359,11.17661795,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-SYG-bac15da4-1,ALE-SYG-bac15da4,CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1,,Alessio De Simone,FALSE,FALSE,FALSE,FALSE,FALSE,Try to increase lipophilicity of the central core of (e. g. 1380) while growing molecule to reach new pockets. Potential interaction of N-methylpiperazine with Asp187.,,,x1380,,,,,,,FALSE,FALSE,4.096422608,0.2744845,1,,16/06/2020,,,-1,3,FALSE,2,2,168,25,25,MANUAL_POSSIBLY,7.952777778,12.15870741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-SYG-bac15da4-2,ALE-SYG-bac15da4,CN1CCN(C(=O)c2ccc3c(c2)CCN(C(=O)CCl)C3)CC1,,Alessio De Simone,FALSE,FALSE,FALSE,FALSE,FALSE,Try to increase lipophilicity of the central core of (e. g. 1380) while growing molecule to reach new pockets. Potential interaction of N-methylpiperazine with Asp187.,,,x1380,,,,,,,FALSE,FALSE,2.189901193,0.13647966,1,,16/06/2020,,,-1,3,FALSE,2,2,168,25,25,MANUAL_POSSIBLY,7.952777778,12.15870741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-6cfd789b-1,KEI-TRE-6cfd789b,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"Famotidine is a known H2 Antagonist and a drug originally marketed for the treatment of stomach ulcers. It has been reported https://doi. org/10. 1101/2020. 05. 01. 20086694 has being of therapeutic value in the treatment of Covid-19 as proposed by Dr C Wu et al in Acta Pharm Sin B. 2020. Ranitidine, Cimetidine and Burimamide are also H2 Antagonists and such molecules have also been reported to have anti-viral properties by A S Bourinbaiar & E C Fruhstorfer Life Sci. 1996;59(23):PL 365-70 Burimamide wasnt marketed as a H2 Antagonist and is more active as a H3 antagonist",,,,,,,,,,TRUE,TRUE,3.329385026,0,0,,16/06/2020,,,-1,3,FALSE,125,4,573,102,102,MANUAL_POSSIBLY,11.49558333,12.81277833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-6cfd789b-2,KEI-TRE-6cfd789b,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"Famotidine is a known H2 Antagonist and a drug originally marketed for the treatment of stomach ulcers. It has been reported https://doi. org/10. 1101/2020. 05. 01. 20086694 has being of therapeutic value in the treatment of Covid-19 as proposed by Dr C Wu et al in Acta Pharm Sin B. 2020. Ranitidine, Cimetidine and Burimamide are also H2 Antagonists and such molecules have also been reported to have anti-viral properties by A S Bourinbaiar & E C Fruhstorfer Life Sci. 1996;59(23):PL 365-70 Burimamide wasnt marketed as a H2 Antagonist and is more active as a H3 antagonist",,,,,,,,,,TRUE,TRUE,3.008854231,0,0,,16/06/2020,,,-1,3,FALSE,125,4,573,102,102,MANUAL_POSSIBLY,11.49558333,12.81277833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-6cfd789b-3,KEI-TRE-6cfd789b,CN=C(NC#N)NCCSCc1nc[nH]c1C,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"Famotidine is a known H2 Antagonist and a drug originally marketed for the treatment of stomach ulcers. It has been reported https://doi. org/10. 1101/2020. 05. 01. 20086694 has being of therapeutic value in the treatment of Covid-19 as proposed by Dr C Wu et al in Acta Pharm Sin B. 2020. Ranitidine, Cimetidine and Burimamide are also H2 Antagonists and such molecules have also been reported to have anti-viral properties by A S Bourinbaiar & E C Fruhstorfer Life Sci. 1996;59(23):PL 365-70 Burimamide wasnt marketed as a H2 Antagonist and is more active as a H3 antagonist",,,,,,,,,,TRUE,TRUE,3.253857928,0,0,,16/06/2020,,,-1,3,FALSE,125,4,573,102,102,MANUAL_POSSIBLY,11.49558333,12.81277833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-6cfd789b-4,KEI-TRE-6cfd789b,CNC(=S)NCCCCc1c[nH]cn1,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"Famotidine is a known H2 Antagonist and a drug originally marketed for the treatment of stomach ulcers. It has been reported https://doi. org/10. 1101/2020. 05. 01. 20086694 has being of therapeutic value in the treatment of Covid-19 as proposed by Dr C Wu et al in Acta Pharm Sin B. 2020. Ranitidine, Cimetidine and Burimamide are also H2 Antagonists and such molecules have also been reported to have anti-viral properties by A S Bourinbaiar & E C Fruhstorfer Life Sci. 1996;59(23):PL 365-70 Burimamide wasnt marketed as a H2 Antagonist and is more active as a H3 antagonist",,,,,,,,,,TRUE,TRUE,2.815335201,0,0,,16/06/2020,,,-1,3,FALSE,125,4,573,102,102,MANUAL_POSSIBLY,11.49558333,12.81277833,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-163e1b3e-1,JOH-UNI-163e1b3e,CCC(C)SSc1ncc[nH]1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"PX12 is thought to irreversibly inhibit thioredoxin by forming a covalent bond with a non-catalytic Cys of thioredoxin. Might be worth adding to our arsenal of S-S bond forming prodrugs etc etc of the Plavix, PPIs, ilk. Like X2119 https://www. tocris. com/products/px-12_2954. https://www. pharmaceutical-journal. com/news-and-analysis/opinion/comment/targeting-the-thioredoxin-system-in-the-treatment-of-certain-cancers/11000389. article?firstPass=false",,,,,,,,,,TRUE,TRUE,3.982829462,0.06931472,0,,16/06/2020,,,-1,3,FALSE,251,2,457,57,57,MANUAL_POSSIBLY,20.86416667,12.93440476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-163e1b3e-2,JOH-UNI-163e1b3e,Sc1ncc[nH]1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"PX12 is thought to irreversibly inhibit thioredoxin by forming a covalent bond with a non-catalytic Cys of thioredoxin. Might be worth adding to our arsenal of S-S bond forming prodrugs etc etc of the Plavix, PPIs, ilk. Like X2119 https://www. tocris. com/products/px-12_2954. https://www. pharmaceutical-journal. com/news-and-analysis/opinion/comment/targeting-the-thioredoxin-system-in-the-treatment-of-certain-cancers/11000389. article?firstPass=false",,,,,,,,,,TRUE,TRUE,3.845920594,0,0,,16/06/2020,,,-1,3,FALSE,251,2,457,57,57,MANUAL_POSSIBLY,20.86416667,12.93440476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-6e66bf84-1,ANT-OPE-6e66bf84,O=C(Cc1cccnc1)Nc1cccc(OC2CC(=NO)C2)c1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Beta lactam to cyclobutanehydroxylamine switch.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.358829983,0.16881597,2,,16/06/2020,,,-1,3,FALSE,42,2,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-6e66bf84-2,ANT-OPE-6e66bf84,CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Beta lactam to cyclobutanehydroxylamine switch.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.413654209,0.16616033,2,,16/06/2020,,,-1,3,FALSE,42,2,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-00f2c2b3-1,VLA-UCB-00f2c2b3,Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1,,Vladas Oleinikovas,FALSE,TRUE,TRUE,FALSE,FALSE,Designs submitted by UCB chemists.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.126177334,0,0,,16/06/2020,20/06/2020,08/07/2020,3,3,FALSE,146,7,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-00f2c2b3-2,VLA-UCB-00f2c2b3,Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by UCB chemists.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.183829854,0.054882098,0,,16/06/2020,20/06/2020,14/07/2020,3,3,FALSE,146,7,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-00f2c2b3-3,VLA-UCB-00f2c2b3,Cc1ccncc1N1CC(OCCc2ncnc3[nH]nnc23)C(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.050709782,0.41223156,3,,16/06/2020,,,-1,3,FALSE,146,7,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-00f2c2b3-4,VLA-UCB-00f2c2b3,Cc1ccncc1N1CC(OCCc2ncnc3[nH]ccc23)C(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.785874547,0.38486135,3,,16/06/2020,,,-1,3,FALSE,146,7,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-00f2c2b3-5,VLA-UCB-00f2c2b3,Cc1ccncc1N1C(=O)C=C(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.522861352,0.16596091,1,,16/06/2020,,,-1,3,FALSE,146,7,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-00f2c2b3-6,VLA-UCB-00f2c2b3,Cc1ccncc1N1C(=O)Cc2ccc(NC(=O)c3ncnc4[nH]ccc34)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.826318218,0.13587067,1,,16/06/2020,,,-1,3,FALSE,146,7,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-00f2c2b3-7,VLA-UCB-00f2c2b3,O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,TRUE,Designs submitted by UCB chemists.,99.5,4.002176919,,x11424,x11424,x11424,Benzotriazole,,3-aminopyridine-like,TRUE,TRUE,1.936952931,0.053357292,0,17/06/2020,17/06/2020,20/06/2020,12/08/2020,3,3,FALSE,146,7,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-c863d918-1,JAN-GHE-c863d918,C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1,,Jan Hullaert,FALSE,TRUE,TRUE,FALSE,FALSE,"resubmitting JAN-GHE-bf40f168-10, https://covid. postera. ai/covid/submissions/bf40f168-4eec-438e-a3f5-b4da0b83bc9c/10, which was ordered from Enamine, with the correctly drawn SMILES. submitted by Matt Robinson, PostEra",,,,,,,,,,FALSE,FALSE,2.662437623,0.09052589,1,,17/06/2020,,16/06/2020,3,3,FALSE,140,1,219,25,25,MANUAL_POSSIBLY,19.71714286,14.2792619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-1,SAD-SAT-c989feaa,CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.767100325,0.2389456,1,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-2,SAD-SAT-c989feaa,CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(C#N)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.899476498,0.23245832,2,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-3,SAD-SAT-c989feaa,CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.994449631,0.38753477,3,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-4,SAD-SAT-c989feaa,CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.633282545,0.2384739,1,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-5,SAD-SAT-c989feaa,NC(=O)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.802866529,0.3049689,2,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-6,SAD-SAT-c989feaa,C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(C)C)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,,FALSE,FALSE,2.844173465,0.23370679,1,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-7,SAD-SAT-c989feaa,C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(N)=O)C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,,FALSE,FALSE,2.886370186,0.3029253,2,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-8,SAD-SAT-c989feaa,Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.743831977,0.23941356,1,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-9,SAD-SAT-c989feaa,CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(S(N)(=O)=O)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.91094752,0.23203872,2,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-c989feaa-10,SAD-SAT-c989feaa,CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, molecules inspired by DAN-LON-a5fc619e-3.",,,x0770,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.738994492,0.22739692,1,,17/06/2020,,,-1,3,FALSE,313,10,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-93f6aed8-1,MAT-UCB-93f6aed8,COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cc(=O)[nH]c3ccccc23)c1,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.563270772,0.16123073,2,,17/06/2020,,,-1,3,FALSE,8,2,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-93f6aed8-2,MAT-UCB-93f6aed8,O=C(Nc1cc(=O)[nH]c2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.434993396,0.1717234,1,,17/06/2020,,,-1,3,FALSE,8,2,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-1,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.825615637,0.15643984,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-2,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.936923483,0.23714745,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-3,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccc(=O)[nH]2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.408438877,0.13240808,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-4,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.087312885,0.08509494,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-5,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.972566096,0.2588658,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-6,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CCC(=O)N2)c1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by UCB med-chemists.,38.4,4.415668776,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.076346513,0.23891313,2,17/06/2020,17/06/2020,25/07/2020,01/09/2020,4,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-7,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.550300086,0.16103749,2,,17/06/2020,25/07/2020,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-8,ERI-UCB-ce40166b,O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccnc2)c1,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.238735687,0.16018903,2,,17/06/2020,25/07/2020,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-9,ERI-UCB-ce40166b,N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.083704269,0.31667483,3,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-10,ERI-UCB-ce40166b,N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.181253157,0.2529701,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-11,ERI-UCB-ce40166b,N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccc(=O)[nH]2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.657698436,0.16151205,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-12,ERI-UCB-ce40166b,N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.357617863,0.15392725,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-13,ERI-UCB-ce40166b,O=C1CC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.87707828,0.2542227,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-14,ERI-UCB-ce40166b,O=C1CCC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.983455618,0.21032496,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-15,ERI-UCB-ce40166b,O=C(NCCOc1cccc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.469803704,0.13752489,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-16,ERI-UCB-ce40166b,O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.173698858,0.13275163,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-17,ERI-UCB-ce40166b,O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,TRUE,Designs submitted by UCB med-chemists. Merging the actives,1.1,5.958607315,,P0008,P0008,N0029,Quinolone,,quinolones,FALSE,FALSE,3.016816742,0.28427207,3,17/06/2020,17/06/2020,09/07/2020,01/09/2020,4,3,FALSE,117,26,129,50,50,MANUAL_POSSIBLY,15.0212,21.5907,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-18,ERI-UCB-ce40166b,O=C1CCC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,3.116826826,0.2570868,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-19,ERI-UCB-ce40166b,O=C(NCCOc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)c1cc(=O)[nH]c2ccccc12,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.605313415,0.18540941,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-20,ERI-UCB-ce40166b,O=C(NCCOc1cc(Cl)cc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.317192934,0.18159746,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-21,ERI-UCB-ce40166b,O=C1CC(Oc2cccc(N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)c2)N1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.920589488,0.25390086,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-22,ERI-UCB-ce40166b,O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.861172752,0.31203187,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-23,ERI-UCB-ce40166b,O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.991532585,0.08267151,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-24,ERI-UCB-ce40166b,O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.619331272,0.28624582,2,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-ce40166b-25,ERI-UCB-ce40166b,COc1ccccc1OCCNC(=O)c1c(C#N)c(=O)[nH]c2ccccc12,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by UCB med-chemists.,,,,,,,,,quinolones,FALSE,FALSE,2.176122565,0.091029994,1,,17/06/2020,,,-1,3,FALSE,117,26,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-GRU-7002a1a0-1,MAT-GRU-7002a1a0,Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1,,Mateo Gil Vizcaíno,FALSE,FALSE,FALSE,FALSE,FALSE,Docking test with the MPro (6YB7 in PDB) using Autodock v. 4 Hydrogen bonding interaction with His164 and Glu166 residues,,,,,,,,,,FALSE,FALSE,2.027405242,0.08703063,1,,17/06/2020,,,-1,3,FALSE,1,1,120,20,20,DOCKING,11.00636364,14.05815455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c37fbdcd-1,JAG-UCB-c37fbdcd,COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c3ccccc23)C1=O,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,Designs submitted by UCB chemists.,,,,,,,,,,FALSE,FALSE,2.296945542,0.17577451,2,,17/06/2020,25/06/2020,21/07/2020,3,3,FALSE,148,2,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c37fbdcd-2,JAG-UCB-c37fbdcd,COc1ccc(Cl)cc1N1C(=O)CN(Cc2cc(=O)[nH]c3ccccc23)C1=O,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by UCB chemists.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.413064215,0.16469084,2,18/06/2020,18/06/2020,25/06/2020,05/08/2020,3,3,FALSE,148,2,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-42b176cc-1,ANT-OPE-42b176cc,Cc1ccc2c(c1)OCC(=O)CO2,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,A common perfume ingredient called calone might bind mpro in the aromatic wheel domain.,,,,,,,,,,TRUE,TRUE,2.254482162,0,0,,18/06/2020,,,-1,3,FALSE,42,2,89,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-42b176cc-2,ANT-OPE-42b176cc,CC(Cc1ccc2c(c1)OCC(=O)CO2)C(F)(F)F,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,A common perfume ingredient called calone might bind mpro in the aromatic wheel domain.,,,,,,,,,,FALSE,FALSE,3.102962961,0.25290096,1,,18/06/2020,,,-1,3,FALSE,42,2,89,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-1,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(C(=O)C2=CC[SH]=C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.559410813,0.43214053,4,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-2,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(S(=O)(=O)c2ccoc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.535990503,0.089026235,1,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-3,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(S(=O)(=O)c2cocn2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.860710503,0.12337655,1,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-4,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(C(=O)c2cocn2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.589842543,0.08709068,1,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-5,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(C(=O)c2ccoc2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.22885312,0.06115408,0,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-6,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(S(=O)(=O)C2=C(Cl)CC=C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.028152198,0.69263834,,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-7,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(S(=O)(=O)C2=C3CC3[SH]=C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.202267544,0.7710072,,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-8,SAD-SAT-3a925b8b,O=C(CCl)N1CC2CC1CN2S(=O)(=O)C1=CC[SH]=C1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,5.506441039,0.5978079,6,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-9,SAD-SAT-3a925b8b,O=C(CCl)N1CCN(S(=O)(=O)C2=CCC=C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.843646503,0.27603132,3,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-3a925b8b-10,SAD-SAT-3a925b8b,C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-ee51dedd-2.",,,x0731,,,,,,,FALSE,FALSE,2.943042503,0.34507927,4,,18/06/2020,,,-1,3,FALSE,313,10,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-36ca50f1-1,IAN-BAS-36ca50f1,Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1,,Ian Craig,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z2194996992",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.359705901,0,0,,18/06/2020,30/05/2020,24/06/2020,3,3,FALSE,17,1,722,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-UBA-b9580c3f-1,MAN-UBA-b9580c3f,Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,,Manuel Milla,FALSE,FALSE,FALSE,FALSE,FALSE,"https://www. tandfonline. com/doi/full/10. 1080/22221751. 2020. 1772676 Our results thus indicated that gemcitabine may inhibit SARS-CoV-2 replication through the modulation of nucleotide biosynthesis, the same mechanism as did in enterovirus [7]",,,,,,,,,,TRUE,TRUE,3.863272529,0,0,,18/06/2020,,,-1,3,FALSE,4,1,246,35,35,MANUAL_POSSIBLY,64.73758621,20.62918966,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-1,NJA-MAN-b9fb953f,Cn1c(=O)c2c(ncn2CC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n(C)c1=O,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,3.832578921,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-2,NJA-MAN-b9fb953f,CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,Ugi,TRUE,TRUE,3.952609314,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-3,NJA-MAN-b9fb953f,CC1CCCC(OCC(=O)Nc2cn(C)nc2C(F)(F)F)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,3.333641248,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-4,NJA-MAN-b9fb953f,O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,2.943012129,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-5,NJA-MAN-b9fb953f,CCN(Cc1ccc(OC)c(F)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,2.691606774,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-6,NJA-MAN-b9fb953f,O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,2.949842145,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-7,NJA-MAN-b9fb953f,CC1(C)CCC(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c2ccccc21,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,3.589431438,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-8,NJA-MAN-b9fb953f,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,4.308472599,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-9,NJA-MAN-b9fb953f,CCOC1CC(NC(=O)NC(C)Cn2cncn2)C12CCCCC2,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here,,,,,,,,,,TRUE,TRUE,4.254833656,0,0,,18/06/2020,,,-1,3,FALSE,135,11,692,106,106,DOCKING,11.9720979,12.00654895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b9fb953f-10,NJA-MAN-b9fb953f,Cc1ccc(CCC(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)o1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Three subsets were prepared as potential inhibitors of SARS CORV-2 virus main protease. They were prepared by utilizing R-group and reaction-based enumeration of the core structure of N-(2-phenylethyl)methanesulfonamide (JFM) that is co-crystalized on the pdb structure (5R7Y) for SARS CORV-2 main protease. The total of compounds in all the three subsets is 193 987. Docking by virtue of a virtual screening workflow was employed on the candidate compounds. The compounds that were prioritised for further AI screening were filtered based on their docking scores and binding modes. The top 10 scoring compounds that were yielded from the ligand designer machine learning are presented here. Docking and ML(Cyclica's ligand designer),,,,,,,,,,TRUE,TRUE,3.299689609,0,0,,18/06/2020,,,-1,3,FALSE,135,11,1477,610,,MANUAL_POSSIBLY,224.5742928,48.26400349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-2,NJA-MAN-b8640440,Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,TRUE,TRUE,3.359067686,0,0,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-3,NJA-MAN-b8640440,O=C1CN(C(=O)CSc2ccc3c(c2)CCC3)C2(CCCCC2)C(=O)N1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,Ugi,TRUE,TRUE,3.14540456,0,0,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-4,NJA-MAN-b8640440,CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,Ugi,TRUE,TRUE,4.127317015,0,0,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-5,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.186964145,0.24339792,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-6,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.539111926,0.23022625,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-7,NJA-MAN-b8640440,CNC(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.272923023,0.15705574,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-8,NJA-MAN-b8640440,CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.324809782,0.2315709,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-9,NJA-MAN-b8640440,NC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,2.988393641,0.20032679,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-10,NJA-MAN-b8640440,NC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.400577752,0.2530071,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-11,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(CCCO)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,2.978534865,0.15434349,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-12,NJA-MAN-b8640440,CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.376560274,0.24425437,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-13,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.452122458,0.2503134,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-14,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.446369902,0.24256948,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-15,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.214147652,0.25295642,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-16,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.510699815,0.570839,,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-17,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(CC1(O)CC1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.28235294,0.25268957,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-18,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.157296808,0.24988179,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-19,NJA-MAN-b8640440,CC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)COC1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.565945969,0.25086558,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-20,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(CC1CCO1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.294293463,0.29160494,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-21,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.523135392,0.25229284,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-22,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCCO1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.579013958,0.2998776,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-23,NJA-MAN-b8640440,COC1(N(C(=O)CSc2ccccn2)C2CCS(=O)(=O)C2)CC1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.563373613,0.25375822,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-24,NJA-MAN-b8640440,CC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.213007507,0.3048815,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-25,NJA-MAN-b8640440,CNC(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,Ugi,FALSE,FALSE,2.999919527,0.23472823,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-26,NJA-MAN-b8640440,CN(C)C(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.338792294,0.15749434,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-27,NJA-MAN-b8640440,CCC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.324724334,0.229947,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-28,NJA-MAN-b8640440,NC(=O)CCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,2.992576738,0.15669423,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-29,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)COC1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.621752459,0.6346536,3,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-30,NJA-MAN-b8640440,NC(=O)NCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.284252459,0.3165234,3,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-31,NJA-MAN-b8640440,CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.414486354,0.2362695,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-32,NJA-MAN-b8640440,CN(C(N)=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.400954932,0.23704219,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-33,NJA-MAN-b8640440,CC(C)(CO)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.406834053,0.1233942,0,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-34,NJA-MAN-b8640440,CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.183179108,0.24883236,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-35,NJA-MAN-b8640440,COC(C)(C)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.459392294,0.32577866,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-36,NJA-MAN-b8640440,CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.260310274,0.2116005,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-37,NJA-MAN-b8640440,NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.372147967,0.21115007,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-38,NJA-MAN-b8640440,CNS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.423937349,0.21166869,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-39,NJA-MAN-b8640440,CS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.225042844,0.23092882,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-40,NJA-MAN-b8640440,NS(=O)(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.499590097,0.23486918,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-41,NJA-MAN-b8640440,NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.263375527,0.16022763,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-42,NJA-MAN-b8640440,CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.374971339,0.23434983,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-43,NJA-MAN-b8640440,O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.53358026,0.32209492,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-44,NJA-MAN-b8640440,O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.603386159,0.35548383,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-45,NJA-MAN-b8640440,COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.174566248,0.24948311,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-46,NJA-MAN-b8640440,COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.611622148,0.27936855,1,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-47,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCO1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.543979586,0.3424964,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-48,NJA-MAN-b8640440,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCN1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.574092737,0.39938483,3,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-49,NJA-MAN-b8640440,CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.801030741,0.3616189,3,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-50,NJA-MAN-b8640440,CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.440968538,0.2303834,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-51,NJA-MAN-b8640440,NS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.275025261,0.23052472,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-52,NJA-MAN-b8640440,CNS(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.325945665,0.23473863,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-b8640440-53,NJA-MAN-b8640440,CN(C)S(=O)(=O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and ML(Cyclica's ligand designer),,,,,,,,,,FALSE,FALSE,3.32359752,0.23100455,2,,18/06/2020,,,-1,3,FALSE,135,52,43,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IAN-BAS-5394d4c4-1,IAN-BAS-5394d4c4,O=C(CCNC(=O)c1c[nH]c2ccccc12)Nc1ccc(-n2cnc3ccccc32)cc1,,Ian Craig,FALSE,TRUE,TRUE,FALSE,FALSE,"Structure-based screening of the Enamine REAL library. 1. Clustering of entire library (1. 2 bn compounds) and selection of one representative molecule per cluster. 2. Docking of >90 mio. compounds (one per cluster) to prepared X-ray structure 6Y84 using rDock, DrugScoreX and GlideSP. 3. Geometry optimization and single point energy calculation at the HF-3c level with PCM implicit solvation of top 500 poses (capped binding pocket within 4 A of ligand). 4. Ranking of compounds according to most favorable interaction energy under consideration of desolvation penalty. A penalty of 1. 4 kcal/mol per rotatable bond was given as a very simplistic approach to account for conformational entropy Enamine ID: Z466807550",,,,,,,,,,TRUE,TRUE,2.168699386,0,0,,18/06/2020,30/05/2020,24/06/2020,3,3,FALSE,17,1,721,111,111,DOCKING,10.60219188,13.20398459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-22dd17b6-1,ANT-OPE-22dd17b6,CC(C)Cc1ccc2c(c1)OCC(=O)CO2,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Forgot something.,,,,,,,,,,FALSE,FALSE,2.290419245,0.1571336,1,,18/06/2020,,,-1,3,FALSE,42,1,19,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-HTT-61afd604-1,RIT-HTT-61afd604,Cc1[nH]nc(N2CCN(C3CCOC3)CC2)c1-c1ccc(C(C)(C)N)c(N(C)C)n1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,We used our library generation and optimization pipeline to create >19k drug candidates with the COVID 19 main protease as the target. We then use thresholds for binding scores and QED estimates to select the most effective candidates from our library,,,,,,,,,,FALSE,FALSE,3.577447433,0.3614689,3,,18/06/2020,,,-1,3,FALSE,11,1,253,41,41,MANUAL_POSSIBLY,17.5103876,12.02360078,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-4f3627cc-1,ALP-POS-4f3627cc,Cc1cc([C@@H](C)C(=O)O)cc2[nH]c3ccc(Cl)cc3c12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomer of MAK-UNK-0d6072ac-21.,,,x0072,,,,,,,FALSE,FALSE,2.757150335,0.17047572,1,,18/06/2020,,,-1,3,FALSE,893,1,36,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-1,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cc[nH]c1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.372202284,0.16291484,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-2,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccc[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.386308578,0.16244641,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-3,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccc1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.421223963,0.25098124,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-4,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccoc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.3123869,0.16486016,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-5,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccco1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.251988298,0.16163436,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-6,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.206512075,0.15965492,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-7,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cccs1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.216997389,0.16066837,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-8,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1c[nH]cn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4. Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.54984634,0.15960082,1,,18/06/2020,,,-1,3,FALSE,135,72,283,118,118,MANUAL_POSSIBLY,38.30495495,23.50957748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-10,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccnc1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.524203683,0.22991385,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-11,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncc[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.426158229,0.15986411,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-12,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4. Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.58722676,0.15906566,1,,18/06/2020,,,-1,3,FALSE,135,72,283,118,118,MANUAL_POSSIBLY,38.30495495,23.50957748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-13,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cn[nH]c1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.368182704,0.1591434,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-15,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccn1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.544335152,0.22992389,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-16,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1cccn1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.742327245,0.2862731,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-17,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cocn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.531537949,0.16139078,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-18,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnco1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.521723963,0.16289179,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-19,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncco1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.450934452,0.16732697,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-20,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccon1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.401203683,0.164951,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-21,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnoc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.449035851,0.16147304,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-22,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccno1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.466553333,0.16386959,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-23,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cscn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.382372914,0.1593736,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-24,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cncs1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.44999669,0.16387838,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-25,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1nccs1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.197709277,0.16254807,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-26,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccsn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.565102284,0.16250971,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-27,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnsc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.528768718,0.16038302,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-28,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccns1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.582424662,0.16048895,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-29,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1nnc[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.612508578,0.16094163,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-30,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnc1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.579930256,0.2513678,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-31,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cn[nH]n1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.483428858,0.15981516,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-32,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1nccn1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.642623963,0.27844897,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-33,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1nnco1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.517643543,0.16820878,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-34,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncon1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.563744942,0.23029888,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-35,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncno1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.54359669,0.26420283,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-36,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnon1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.62026662,0.22964798,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-37,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1nncs1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.370740047,0.16633117,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-38,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncsn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.637540746,0.16767436,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-39,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncns1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.452711375,0.16459543,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-40,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnsn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.568058229,0.1640295,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-41,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1nnn[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.589465222,0.16323394,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-42,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnnn1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.626610676,0.23105757,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-43,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cccnc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.049601427,0.15967265,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-44,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.070464972,0.15859689,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-45,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.039128517,0.15904936,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-46,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccc(=O)[nH]c1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.248277167,0.15768692,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-47,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cccc(=O)[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.346183126,0.15934193,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-48,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccc[nH]c1=O)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.283136322,0.16072974,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-49,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cc[nH]c(=O)c1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.28203448,0.15791382,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-50,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccc(=O)[nH]n1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.344466983,0.16789809,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-51,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1ncccc1=O,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.689499084,0.28763446,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-52,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccn[nH]c1=O)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.367726571,0.16971086,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-53,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cn[nH]c(=O)c1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.383959724,0.15824568,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-54,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1nccc(=O)[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.385322888,0.21652956,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-55,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cnccc1=O,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.568488002,0.5378293,,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-56,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnc[nH]c1=O)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.376192227,0.1630399,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-57,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cc(=O)[nH]cn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.504288652,0.1677294,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-58,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnc(=O)[nH]c1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.414220396,0.15724282,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-61,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccnc(=O)[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4. Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.448200028,0.17196806,1,,18/06/2020,,,-1,3,FALSE,135,72,283,118,118,MANUAL_POSSIBLY,38.30495495,23.50957748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-60,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccnc1=O,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.535530255,0.32762384,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-62,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1c[nH]c(=O)cn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.45902343,0.15571031,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-63,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cncc(=O)[nH]1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.519443365,0.17643666,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-64,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1ccncc1=O,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.582445315,0.5437273,,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-65,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncc[nH]c1=O)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.376264383,0.16846104,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-66,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cncnc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.246594069,0.16162464,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-67,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccncn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.235922497,0.15904085,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-68,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.178814136,0.16189623,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-69,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cnccn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.236452263,0.16006684,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-70,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ccnnc1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.314345908,0.1634419,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-71,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1cccnn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.298350591,0.16010618,1,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NJA-MAN-00c90aa2-72,NJA-MAN-00c90aa2,O=C(CSc1ccccn1)N(c1ncncn1)C1CCS(=O)(=O)C1,,Njabulo Gumede,FALSE,FALSE,FALSE,FALSE,FALSE,Derivatives of the already submitted structure: NJA-MAN-b9fb953f-4.,,,,,,,,,,FALSE,FALSE,3.360311126,0.23071851,2,,18/06/2020,,,-1,3,FALSE,135,72,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-7b1b1664-1,ANT-OPE-7b1b1664,c1ccc(CCSSc2ncc[nH]2)cc1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of J Spencer's compound.,,,x0195,,,,,,,FALSE,FALSE,2.630570042,0.6532997,,,18/06/2020,,,-1,3,FALSE,42,1,39,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-1,ADA-UCB-6c2cb422,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12,,Adam Smalley,FALSE,TRUE,TRUE,TRUE,TRUE,Designs submitted by the UCB med-chem team.,0.728,6.137868621,,P2005,P2005,x10959,Isoquinoline,,3-aminopyridine-like,TRUE,TRUE,1.868328614,0,0,19/06/2020,19/06/2020,20/06/2020,08/07/2020,3,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-2,ADA-UCB-6c2cb422,Cc1ccncc1NC(=O)[C@@H]1CCc2ccc(Cl)cc21,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.644611579,0.15731966,1,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-3,ADA-UCB-6c2cb422,Cc1ccncc1CC(=O)Nc1cccc2c1CNCC2,,Adam Smalley,FALSE,TRUE,TRUE,TRUE,TRUE,Designs submitted by the UCB med-chem team.,,,,x11354,x11354,x11354,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.427506672,0.09955732,1,,19/06/2020,20/06/2020,14/07/2020,3,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-4,ADA-UCB-6c2cb422,Cc1ccncc1NC(=O)Cc1cccc2c1CNCC2,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.390496584,0.0907591,1,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-5,ADA-UCB-6c2cb422,Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,,FALSE,FALSE,2.501514211,0.16016054,2,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-6,ADA-UCB-6c2cb422,Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,,FALSE,FALSE,2.468157761,0.16016243,2,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-7,ADA-UCB-6c2cb422,COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1,,Adam Smalley,FALSE,TRUE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.841098298,0.32796046,2,,19/06/2020,25/06/2020,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-8,ADA-UCB-6c2cb422,COc1ccccc1OC[C@H](C(=O)Nc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.734411636,0.26626205,2,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-9,ADA-UCB-6c2cb422,COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.605826769,0.24597205,2,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-10,ADA-UCB-6c2cb422,COc1ccccc1CN[C@H](C(=O)Nc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.717876017,0.1595808,1,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-6c2cb422-11,ADA-UCB-6c2cb422,COc1ccccc1CO[C@H](C(=O)Nc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Designs submitted by the UCB med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.794180365,0.23480281,2,,19/06/2020,,,-1,3,FALSE,29,11,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAN-UNK-10ff5583-1,MAN-UNK-10ff5583,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,,Manuel Milla,FALSE,FALSE,FALSE,FALSE,FALSE,"https://www. ncbi. nlm. nih. gov/pmc/articles/PMC7114332/ 3. 3. Emodin inhibits the interaction between S protein and ACE2 As emodin (1,3,8-trihydroxy-6-methylanthraquinone), rhein (1,8-dihydroxy-3-carboxyl-9,10-anthraquinone), and chrysin (5,7-dihydroxyflavone) are produced in high levels in genus Rheum and Polygonum (Koyama et al. , 2003, Nonaka et al. , 1977), we investigated whether these compounds were responsible for blocking the binding of S protein to ACE2. Emodin and rhein belong to anthraquinone compounds, while chrysin belongs to a flavonoid compound (Fig. 4 ). As shown in Fig. 5A, emodin blocked the binding of S protein to ACE2 in a dose-dependent manner. The IC50 value of emodin is 200 μM. Preincubation of rhein with biotinylated S protein slightly inhibited the S protein and ACE2 interaction (Fig. 5B). Chrysin exhibited a weak inhibition on the S protein and ACE2 interaction at 400 μM; however, it significantly stimulated the binding of S protein to ACE2 at 50 μM (Fig. 5C). These results suggested that emodin was the likely active constituent of Rheum and Polygonum responsible for blocking the binding of S protein to ACE2. This batch is the top 100 hits selected from the ChemSelleck library L3800 of FDA approved and passed phase 1 clinical trials molecules which were docked using our THINK software (http://treweren. com) into 1093 (5RF3) using a 3 centre pharmacophore requiring interactions with residues observed to be strongly interacting with fragments in the non-covalent crystal structures: (41),(44),(140),(142),(143),(144),(163),(166),(189). They were scored using an enhanced ChemScore function which doesn't require explicit hydrogens or tautomers The SD file of 3D docked molecules is also available",,,,,,,,,,TRUE,TRUE,2.40893118,0,0,,19/06/2020,,,-1,3,FALSE,4,2,3491,1398,,MANUAL_POSSIBLY,513.694,86.06737407,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-1,SAD-SAT-581007d4,O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.085188276,0.082635656,1,,19/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-2,SAD-SAT-581007d4,Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.06762456,0.082327776,1,,19/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-3,SAD-SAT-581007d4,NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.240601049,0.0875205,1,,19/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-4,SAD-SAT-581007d4,Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.220923357,0.17414126,1,,20/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-5,SAD-SAT-581007d4,O=C(CCl)N1CCN(C(=O)c2cc(O)cc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.160326984,0.09172912,1,,20/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-6,SAD-SAT-581007d4,NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.208892378,0.13963848,1,,20/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-8,SAD-SAT-581007d4,C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,,FALSE,FALSE,2.270549089,0.090529524,1,,20/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-9,SAD-SAT-581007d4,O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(F)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.08388949,0.27988932,1,,20/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-581007d4-10,SAD-SAT-581007d4,NS(=O)(=O)c1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye, inspired by MAT-POS-2db6411e-2.",,,x0072,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.084657973,0.27597114,2,,20/06/2020,,,-1,3,FALSE,313,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-224c11b5-1,ANT-OPE-224c11b5,O=C1COc2ccc(CC(C(F)(F)F)C(F)(F)F)cc2OC1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,A calone derivative that scores better in docking experiments (-7 kilo-calories per mol).,,,,,,,,,,FALSE,FALSE,2.92240706,0.17124192,1,,20/06/2020,,,-1,3,FALSE,42,1,91,13,13,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-1,NAU-LAT-8502cac5,CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.845486999,0.12375887,0,,20/06/2020,30/06/2020,21/07/2020,3,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-2,NAU-LAT-8502cac5,O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,TRUE,"Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL. Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,x11186,x11186,x11186,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,3.220105153,0,0,,20/06/2020,30/06/2020,21/07/2020,3,3,FALSE,172,18,1695,718,,MANUAL_POSSIBLY,258.3963188,52.32322464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-3,NAU-LAT-8502cac5,O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,,TRUE,TRUE,3.10269456,0.12227332,0,,20/06/2020,,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-4,NAU-LAT-8502cac5,O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,2.610943122,0.052923407,0,,20/06/2020,,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-5,NAU-LAT-8502cac5,CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,"Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL. Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Bruce's behalf",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.29735598,0,0,,20/06/2020,29/06/2020,08/07/2020,3,3,FALSE,172,18,483,199,199,MANUAL_POSSIBLY,67.59978723,27.15550213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-6,NAU-LAT-8502cac5,O=C(Nc1nncn1-c1ccccc1)C1COc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,TRUE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,x11231,x11231,x11231,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.966755875,0,0,,20/06/2020,,21/07/2020,3,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-7,NAU-LAT-8502cac5,Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccccc21,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.132831592,0,0,,20/06/2020,30/06/2020,29/07/2020,3,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-8,NAU-LAT-8502cac5,O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21,,Nauris Narvaiss,FALSE,TRUE,TRUE,TRUE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,68.9,4.161780778,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.446459885,0,0,21/06/2020,21/06/2020,30/06/2020,29/07/2020,3,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-9,NAU-LAT-8502cac5,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,,Nauris Narvaiss,FALSE,TRUE,TRUE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,,TRUE,TRUE,3.002597857,0,0,,21/06/2020,30/06/2020,21/07/2020,3,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-10,NAU-LAT-8502cac5,CN1C(=O)CN=C1NC(=O)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.282488803,0.12673652,0,,21/06/2020,,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-11,NAU-LAT-8502cac5,O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.112696758,0.12411773,0,,21/06/2020,,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-12,NAU-LAT-8502cac5,O=C(Nc1n[nH]c(C2CC2)n1)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.072055,0.1581004,1,,21/06/2020,30/06/2020,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-13,NAU-LAT-8502cac5,COCc1n[nH]c(NC(=O)C2CCOc3ccc(Cl)cc32)n1,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.222527527,0.16003528,1,,21/06/2020,30/06/2020,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-14,NAU-LAT-8502cac5,O=C(Nc1cnc2n1CCOC2)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.311511041,0.12410599,0,,21/06/2020,30/06/2020,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-15,NAU-LAT-8502cac5,O=C(Nc1ncn(C2CC2)n1)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.117512142,0.12416989,0,,21/06/2020,30/06/2020,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-8502cac5-16,NAU-LAT-8502cac5,CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,TRUE,TRUE,3.171041068,0.12410849,0,,21/06/2020,30/06/2020,,-1,3,FALSE,172,18,145,18,18,MANUAL_POSSIBLY,14.09809524,12.77545238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-df4db19c-1,BAR-COM-df4db19c,O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,Merging JAG-UCB-a3ef7265-20 with BAR-COM-4e090d3a-39. proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.992205426,0.4303615,4,,21/06/2020,,,-1,3,FALSE,169,2,331,140,140,MANUAL_POSSIBLY,42.87325203,24.11518618,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-1,LON-WEI-1908424e,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.091105354,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-2,LON-WEI-1908424e,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.292369521,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-3,LON-WEI-1908424e,Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.750981696,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-4,LON-WEI-1908424e,C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cncc3[nH]ccc23)n1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,4.073281406,0.19270745,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-5,LON-WEI-1908424e,C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,3.543346442,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-6,LON-WEI-1908424e,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,3.046374208,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-7,LON-WEI-1908424e,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,3.520372545,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-8,LON-WEI-1908424e,CC(C)CCC(=O)C[C@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,3.176044165,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-9,LON-WEI-1908424e,O=C(N[C@@H](Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.422291464,0,0,,21/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-10,LON-WEI-1908424e,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.820561246,0,0,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-11,LON-WEI-1908424e,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.502480306,0,0,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-12,LON-WEI-1908424e,CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.605978174,0.61486053,,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-13,LON-WEI-1908424e,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.116970941,0,0,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-14,LON-WEI-1908424e,Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.60005956,0,0,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-15,LON-WEI-1908424e,CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,3.051241345,0,0,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-16,LON-WEI-1908424e,NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,3.251413553,0,0,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-17,LON-WEI-1908424e,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,TRUE,TRUE,2.64299098,0,0,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-1908424e-18,LON-WEI-1908424e,C[C@@H]1CC[C@@H](c2ccoc2)N2C1CC[C@@]1(CS[C@@]3(CC[C@H]4[C@H](C)CC[C@@H](c5ccoc5)N4[C@@H]3O)C1)[C@@H]2O,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,The first 17 are from a repurposing campaign initiated by a computational chemistry team in Israel. The 18th is a natural product thought to be interesting.,,,,,,,,,,FALSE,FALSE,6.390621422,1,,,22/06/2020,,,-1,3,FALSE,491,18,161,26,26,MANUAL_POSSIBLY,7.496666667,10.51586296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WIS-d4065696-1,PAU-WIS-d4065696,C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,Trying to find a way towards the Cysteine by eye by overlay with covalent Ugi compounds Imides may have accessibility/stability issues,,,x2694,,,,,,3-aminopyridine-like,FALSE,FALSE,3.636657956,0.16062042,1,,22/06/2020,,,-1,3,FALSE,24,3,134,22,22,MANUAL_POSSIBLY,13.68818182,11.18724545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WIS-d4065696-2,PAU-WIS-d4065696,CC#CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,Trying to find a way towards the Cysteine by eye by overlay with covalent Ugi compounds Imides may have accessibility/stability issues,,,x2694,,,,,,3-aminopyridine-like,FALSE,FALSE,3.819474377,0.1619224,1,,22/06/2020,,,-1,3,FALSE,24,3,134,22,22,MANUAL_POSSIBLY,13.68818182,11.18724545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WIS-d4065696-3,PAU-WIS-d4065696,C=CC(=O)N[C@@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,Trying to find a way towards the Cysteine by eye by overlay with covalent Ugi compounds Imides may have accessibility/stability issues,,,x2694,,,,,,Ugi,FALSE,FALSE,3.743734093,0.28191745,2,,22/06/2020,,,-1,3,FALSE,24,3,134,22,22,MANUAL_POSSIBLY,13.68818182,11.18724545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-0a73fcb8-1,LON-WEI-0a73fcb8,CN(C)c1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,In stock analogs of JAG-UCB-a3ef7265-20.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.119119572,0,0,,22/06/2020,29/06/2020,08/07/2020,3,3,FALSE,491,7,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-0a73fcb8-2,LON-WEI-0a73fcb8,COc1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,In stock analogs of JAG-UCB-a3ef7265-20.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.044804264,0,0,,22/06/2020,29/06/2020,08/07/2020,3,3,FALSE,491,7,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-0a73fcb8-3,LON-WEI-0a73fcb8,O=C(Nc1nc2ccc(F)cn2n1)C1CCOc2ccc(Cl)cc21,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,In stock analogs of JAG-UCB-a3ef7265-20.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.095283701,0,0,,22/06/2020,29/06/2020,08/07/2020,3,3,FALSE,491,7,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-0a73fcb8-4,LON-WEI-0a73fcb8,Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,In stock analogs of JAG-UCB-a3ef7265-20.,,,,,,,,,,TRUE,TRUE,2.997554201,0,0,,22/06/2020,29/06/2020,08/07/2020,3,3,FALSE,491,7,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-0a73fcb8-5,LON-WEI-0a73fcb8,CN(C(=O)C1CCOc2ccc(Cl)cc21)c1ccc(Cl)cn1,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,In stock analogs of JAG-UCB-a3ef7265-20.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,2.949024691,0,0,,22/06/2020,29/06/2020,08/07/2020,3,3,FALSE,491,7,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-0a73fcb8-6,LON-WEI-0a73fcb8,CC(C)c1scnc1NC(=O)C1CCOc2ccc(Cl)cc21,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,In stock analogs of JAG-UCB-a3ef7265-20.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.211786726,0,0,,22/06/2020,29/06/2020,08/07/2020,3,3,FALSE,491,7,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-0a73fcb8-7,LON-WEI-0a73fcb8,O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21,,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,In stock analogs of JAG-UCB-a3ef7265-20.,13.7,4.863279433,,x10942,x10942,x10942,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.867129725,0.124125645,0,23/06/2020,23/06/2020,29/06/2020,08/07/2020,3,3,FALSE,491,7,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-3d7cb11b-1,ANT-OPE-3d7cb11b,O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Basic SAR probing of the 600 hit.,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.036154762,0.12368731,0,,23/06/2020,,,-1,3,FALSE,42,5,35,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-3d7cb11b-2,ANT-OPE-3d7cb11b,CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Basic SAR probing of the 600 hit.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.341356098,0.20542598,1,,23/06/2020,,,-1,3,FALSE,42,5,35,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-3d7cb11b-3,ANT-OPE-3d7cb11b,N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Basic SAR probing of the 600 hit. Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra on Ed's behalf,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303651236,0.24146731,2,,23/06/2020,,,-1,3,FALSE,42,5,255,100,100,MANUAL_POSSIBLY,31.82957447,22.91304894,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-3d7cb11b-4,ANT-OPE-3d7cb11b,O=C(Nc1nncn1C1CCCC1)C1CCOc2ccccc21,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Basic SAR probing of the 600 hit.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.0816985,0.20838991,1,,23/06/2020,,,-1,3,FALSE,42,5,35,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-CON-c4e3408a-1,BRU-CON-c4e3408a,Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,TRUE,"hybrid of our most active amide groups: CVD-4754 and CVD-5329. Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues. Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures",7.78,5.109020403,",x0678",P0145,P0145,,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,2.706770538,0.12359376,0,24/06/2020,24/06/2020,30/06/2020,28/01/2021,5,3,FALSE,113,3,1327,542,,MANUAL_POSSIBLY,196.0720532,44.52547262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-CON-67e07230-1,BRU-CON-67e07230,CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1,,Bruce Lefker,FALSE,TRUE,FALSE,FALSE,FALSE,open ring of pyran from JAG-UCB-a3ef7265-20.,,,x0678,,,,,,3-aminopyridine-like,TRUE,TRUE,2.9694348,0.12382026,0,,24/06/2020,30/06/2020,,-1,3,FALSE,113,1,46,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-1425a38d-1,MHE-FAS-1425a38d,C=C1C(C)=Cc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21,,Mher Matevosyan,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,3.292534129,0.72306716,,,24/06/2020,,,-1,3,FALSE,1,1,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-1,TAT-ENA-80bfd3e5,CN(C)S(=O)(=O)c1cccc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)c1,,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Hits from Weizmann HTS that are available from Enamine as screening compounds.,0.975,6.010995384,,,,,,,,TRUE,TRUE,2.30436192,0,0,24/06/2020,24/06/2020,25/08/2020,19/08/2020,3,3,FALSE,51,52,671,267,267,MANUAL_POSSIBLY,96.87437736,31.20004717,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-2,TAT-ENA-80bfd3e5,N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.163313974,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-3,TAT-ENA-80bfd3e5,O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.904788403,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-4,TAT-ENA-80bfd3e5,Cc1c(C(=O)CCl)c2ccccn2c1C(=O)c1ccc(F)cc1,,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,TRUE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Follow up on HTS hits that are available from Enamine.,0.719,6.14327111,,x11590,x11590,x11590,Chloroacetamide,,,TRUE,TRUE,2.362610927,0,0,24/06/2020,24/06/2020,23/08/2020,22/09/2020,4,3,FALSE,51,52,623,245,245,MANUAL_POSSIBLY,88.51115226,30.1147321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-5,TAT-ENA-80bfd3e5,O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.565495298,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-6,TAT-ENA-80bfd3e5,CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CSc1nc2ccccc2o1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,Ugi,TRUE,TRUE,2.435902604,0.05361114,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-7,TAT-ENA-80bfd3e5,CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1,CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(C)=O)N1,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,TRUE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Follow up on HTS hits that are available from Enamine.,1.25,5.903089987,,x11579,x11579,x11579,Chloroacetamide,,,TRUE,TRUE,3.887074852,0,0,24/06/2020,24/06/2020,23/08/2020,22/09/2020,4,3,FALSE,51,52,623,245,245,MANUAL_POSSIBLY,88.51115226,30.1147321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-8,TAT-ENA-80bfd3e5,O=C(CCC1Cc2ccccc2NC1=O)NCc1cccnc1-n1ccnc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,3.005165212,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-10,TAT-ENA-80bfd3e5,N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.690224379,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-11,TAT-ENA-80bfd3e5,O=C(CCNS(=O)(=O)/C=C/c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.163776537,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-12,TAT-ENA-80bfd3e5,O=C1CC(C(=O)NCCCn2cnc3ccccc32)c2ccc(F)cc2N1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.834950335,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-14,TAT-ENA-80bfd3e5,O=C(O)CNCC1CCCN(S(=O)(=O)/C=C/c2cccc(Cl)c2)C1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.929173074,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-15,TAT-ENA-80bfd3e5,O=C(CCl)N1N=C(c2cc3ccccc3o2)CC1c1ccco1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,3.001028607,0.06931472,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-16,TAT-ENA-80bfd3e5,COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,3.362591156,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-18,TAT-ENA-80bfd3e5,Cc1ccccc1S(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2ccco2)C1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.982132721,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-19,TAT-ENA-80bfd3e5,O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,1.969637788,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-21,TAT-ENA-80bfd3e5,CCn1cc(S(=O)(=O)Nc2cccnc2-n2cccn2)nc1C,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.658001311,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-22,TAT-ENA-80bfd3e5,CC(=O)N1Cc2ccccc2CC1C(=O)Nc1nc(C)ccc1O,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,Ugi,TRUE,TRUE,2.831334497,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-23,TAT-ENA-80bfd3e5,O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.128912851,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-24,TAT-ENA-80bfd3e5,COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)CCl)c2C)c1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.3078184,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-26,TAT-ENA-80bfd3e5,N#CC(C(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)=C1Nc2ccccc2N1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.794612095,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-27,TAT-ENA-80bfd3e5,Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.331800643,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-28,TAT-ENA-80bfd3e5,O=C(CN(Cc1ccco1)C(=O)CCl)Nc1ccccc1C(F)(F)F,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,Ugi,TRUE,TRUE,2.285758928,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-29,TAT-ENA-80bfd3e5,O=C(CSc1nc2cc(Cl)cnc2[nH]1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.677040782,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-30,TAT-ENA-80bfd3e5,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,1.957739751,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-31,TAT-ENA-80bfd3e5,COc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)Nc3ccccc3)c(OC)c2)cc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.156392512,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-32,TAT-ENA-80bfd3e5,Cc1cc(C(=O)CCl)c(C)n1CC1COc2ccccc2O1,,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Follow up on HTS hits that are available from Enamine.,2.82,5.549750892,,,,,,,,TRUE,TRUE,2.816613029,0,0,24/06/2020,24/06/2020,23/08/2020,22/09/2020,4,3,FALSE,51,52,623,245,245,MANUAL_POSSIBLY,88.51115226,30.1147321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-33,TAT-ENA-80bfd3e5,O=C(Nn1cnc2ccccc21)c1oc2ccccc2c1CSc1nnc[nH]1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.971724319,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-34,TAT-ENA-80bfd3e5,CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.487365551,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-35,TAT-ENA-80bfd3e5,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.177575589,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-36,TAT-ENA-80bfd3e5,CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1,,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Follow up on HTS hits that are available from Enamine.,3.23,5.490797478,,,,,,,,TRUE,TRUE,2.035075316,0,0,24/06/2020,24/06/2020,23/08/2020,22/09/2020,4,3,FALSE,51,52,623,245,245,MANUAL_POSSIBLY,88.51115226,30.1147321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-37,TAT-ENA-80bfd3e5,Cc1cc(C(=O)CCl)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12,CC(=O)C1=C(C)N(NC(=O)C2=NNC(=O)C3=C2C=CC=C3)C(C)=C1,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,TRUE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Follow up on HTS hits that are available from Enamine.,6.05,5.218244625,,x11587,x11587,x11587,Chloroacetamide,,,TRUE,TRUE,2.605809765,0,0,24/06/2020,24/06/2020,23/08/2020,22/09/2020,4,3,FALSE,51,52,623,245,245,MANUAL_POSSIBLY,88.51115226,30.1147321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-38,TAT-ENA-80bfd3e5,CCCCSC(C)C(=O)Nc1ccc(C(N)=O)cc1-n1ccnc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.859559985,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-39,TAT-ENA-80bfd3e5,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)c([N+](=O)[O-])c1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.603216058,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-40,TAT-ENA-80bfd3e5,CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,3.221649218,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-41,TAT-ENA-80bfd3e5,CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.978583664,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-42,TAT-ENA-80bfd3e5,CN(CC(=O)Nc1ccccc1Br)C(=O)CCl,,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Follow up on HTS hits that are available from Enamine.,5.9,5.229147988,,,,,,,Ugi,TRUE,TRUE,2.013487987,1,0,24/06/2020,24/06/2020,23/08/2020,22/09/2020,4,3,FALSE,51,52,623,245,245,MANUAL_POSSIBLY,88.51115226,30.1147321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-44,TAT-ENA-80bfd3e5,CCc1ccc2c(COC(=O)c3cccc(NS(=O)(=O)/C=C/c4ccccc4)c3)cc(=O)oc2c1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.474932832,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-45,TAT-ENA-80bfd3e5,CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1,,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine. Follow up on HTS hits that are available from Enamine.,5.83,5.234331445,,,,,,,,TRUE,TRUE,2.742042782,0,0,24/06/2020,24/06/2020,23/08/2020,22/09/2020,4,3,FALSE,51,52,623,245,245,MANUAL_POSSIBLY,88.51115226,30.1147321,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-46,TAT-ENA-80bfd3e5,CC(=O)N(c1ccccc1)c1nc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.575678942,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-47,TAT-ENA-80bfd3e5,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.349922381,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-48,TAT-ENA-80bfd3e5,CC(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc2ccccn12,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.671786385,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-49,TAT-ENA-80bfd3e5,O=C1/C(=C\c2cc(F)ccc2F)SC(=S)N1c1cccnc1,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,2.375658593,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-80bfd3e5-50,TAT-ENA-80bfd3e5,O=C(NNC(=S)Nc1ccc(F)cc1F)C1CC(O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2,,Tetiana Matviyuk,FALSE,FALSE,FALSE,FALSE,FALSE,50 compounds that showed > 50% inhibition at 20 uM of molecules sent by Enamine's Computational+Med-Chem Team to Weizmann for fluorescence assay. To be confirmed by IC50. submitted to system by Matt form PostEra on behalf of London Lab and Enamine,,,,,,,,,,TRUE,TRUE,3.360518376,0,0,,24/06/2020,,,-1,3,FALSE,51,52,252,42,42,MANUAL_POSSIBLY,12.12363636,13.95895455,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-3d7a794f-1,RAL-THA-3d7a794f,O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Increase basicity of N atom that H-bonds to His 163. Replace cyclopropyl with small alkyl, if needed, in case the corresponding c-Pr monomer is unavailable",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.115942912,0.20303862,1,,24/06/2020,,,-1,3,FALSE,217,4,248,35,35,MANUAL_POSSIBLY,13.02100478,13.2192799,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-3d7a794f-2,RAL-THA-3d7a794f,CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Increase basicity of N atom that H-bonds to His 163. Replace cyclopropyl with small alkyl, if needed, in case the corresponding c-Pr monomer is unavailable",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.149726924,0.20710431,1,,24/06/2020,,,-1,3,FALSE,217,4,248,35,35,MANUAL_POSSIBLY,13.02100478,13.2192799,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-3d7a794f-3,RAL-THA-3d7a794f,CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Increase basicity of N atom that H-bonds to His 163. Replace cyclopropyl with small alkyl, if needed, in case the corresponding c-Pr monomer is unavailable",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.104473614,0.1577992,1,,24/06/2020,,,-1,3,FALSE,217,4,248,35,35,MANUAL_POSSIBLY,13.02100478,13.2192799,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-3d7a794f-4,RAL-THA-3d7a794f,Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Increase basicity of N atom that H-bonds to His 163. Replace cyclopropyl with small alkyl, if needed, in case the corresponding c-Pr monomer is unavailable",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.060268259,0.15737554,1,,24/06/2020,,,-1,3,FALSE,217,4,248,35,35,MANUAL_POSSIBLY,13.02100478,13.2192799,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b74298ba-1,RAL-THA-b74298ba,Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Simple alkyl replacements for the c-Pr group to help inform the design of triazole replacements for which the corresponding c-Pr monomers may not be available. Hydroxy ethyl analog may assist solubility and by H-bond to Glu 166 or Asn 142,,,x0161,,,,,,3-aminopyridine-like,TRUE,TRUE,3.115733036,0.124069035,0,,24/06/2020,30/06/2020,,-1,3,FALSE,217,4,331,50,50,MANUAL_POSSIBLY,14.71548885,13.47122041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b74298ba-2,RAL-THA-b74298ba,CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Simple alkyl replacements for the c-Pr group to help inform the design of triazole replacements for which the corresponding c-Pr monomers may not be available. Hydroxy ethyl analog may assist solubility and by H-bond to Glu 166 or Asn 142,,,x0161,,,,,,3-aminopyridine-like,TRUE,TRUE,3.131858999,0.1241339,0,,24/06/2020,30/06/2020,,-1,3,FALSE,217,4,331,50,50,MANUAL_POSSIBLY,14.71548885,13.47122041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b74298ba-3,RAL-THA-b74298ba,CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Simple alkyl replacements for the c-Pr group to help inform the design of triazole replacements for which the corresponding c-Pr monomers may not be available. Hydroxy ethyl analog may assist solubility and by H-bond to Glu 166 or Asn 142,,,x0161,,,,,,3-aminopyridine-like,FALSE,FALSE,3.193780026,0.15792404,1,,24/06/2020,,,-1,3,FALSE,217,4,331,50,50,MANUAL_POSSIBLY,14.71548885,13.47122041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b74298ba-4,RAL-THA-b74298ba,O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion/bioisosteric replacements/scaffold hopping of an early lead JAG-UCB-a3ef7265-20. Simple alkyl replacements for the c-Pr group to help inform the design of triazole replacements for which the corresponding c-Pr monomers may not be available. Hydroxy ethyl analog may assist solubility and by H-bond to Glu 166 or Asn 142,,,x0161,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206228626,0.23671879,2,,24/06/2020,,,-1,3,FALSE,217,4,331,50,50,MANUAL_POSSIBLY,14.71548885,13.47122041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-beec22ab-1,ALP-POS-beec22ab,O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,BAR-COM-df4db19c-1 - with the right chiral centre. Designs from the UCB comp chem and med chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.992205426,0.42474723,4,,24/06/2020,25/06/2020,,-1,3,FALSE,893,2,213,82,82,MANUAL_POSSIBLY,25.72897436,22.48555641,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-1,SAD-SAT-5b1897b2,O=C(CCl)N1CCN(c2cnccn2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.206915031,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-2,SAD-SAT-5b1897b2,Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.20309639,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-3,SAD-SAT-5b1897b2,O=C(CCl)N1CCN(c2ccccn2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.953015699,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-4,SAD-SAT-5b1897b2,Cc1cccc(N2CCN(C(=O)CCl)CC2)c1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.843569466,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-5,SAD-SAT-5b1897b2,COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.933357279,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-6,SAD-SAT-5b1897b2,O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.86991106,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-7,SAD-SAT-5b1897b2,NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/. ChloroAcetAmide is a recognised covalent warhead. We docked using an enhanced version of our THINK software (https://treweren. com) approximately 1000 such molecules from the Enamine building block collection (which were consequently of relatively low molecular mass). We required interactions at two other residues in addition to binding covalently to CYS(145). This is a sample of the best 100 docked molecules A SD file of the docked coordinates is available",,,",x0692",,,,,,,TRUE,TRUE,2.256448856,0,0,,24/06/2020,,,-1,3,FALSE,313,11,1125,456,456,MANUAL_POSSIBLY,167.514,40.77040804,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-8,SAD-SAT-5b1897b2,O=C(CCl)N1CCN(c2ncc(Cl)cc2Cl)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,2.195635426,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-9,SAD-SAT-5b1897b2,O=C(CCl)N1CCN(C(=O)C2CC2)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.984984901,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAD-SAT-5b1897b2-10,SAD-SAT-5b1897b2,O=C(CCl)N1CCN(c2ccccc2F)CC1,,Sadit Joarder,FALSE,FALSE,FALSE,FALSE,FALSE,"10 molecules taken from Enamine's Lysine Set, filtered through https://molmatinf. com/covid19/.",,,x0692,,,,,,piperazine-chloroacetamide,TRUE,TRUE,1.842914659,0,0,,24/06/2020,,,-1,3,FALSE,313,11,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-1,EDG-MED-fe7487f8,N#Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303651236,0.2389284,2,,24/06/2020,30/06/2020,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-2,EDG-MED-fe7487f8,C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.594181984,0.35872668,2,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-3,EDG-MED-fe7487f8,O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.268515139,0.15202618,1,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-4,EDG-MED-fe7487f8,O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.345215439,0.24960355,1,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-5,EDG-MED-fe7487f8,O=C(Nc1nncn1C1CC1)[C@H]1CCN(CCO)c2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.310302086,0.3260783,2,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-6,EDG-MED-fe7487f8,C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.523849234,0.17871886,1,,24/06/2020,30/06/2020,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-7,EDG-MED-fe7487f8,O=C(Nc1nncn1C1CC1)[C@@]1(CO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.603005784,0.2372519,2,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-8,EDG-MED-fe7487f8,O=C(Nc1nncn1C1COC1)[C@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.357250536,0.20951094,1,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-9,EDG-MED-fe7487f8,CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.193780026,0.15792404,1,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-10,EDG-MED-fe7487f8,O=C(Nc1nncn1C1CC1)[C@H]1OCCc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.367819835,0.25937742,1,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-11,EDG-MED-fe7487f8,CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.551198102,0.40995166,4,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-12,EDG-MED-fe7487f8,O=C1N(c2nncn2C2CC2)CC[C@@]12CCOc1ccc(Cl)cc12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.896955334,0.31648666,3,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-13,EDG-MED-fe7487f8,Clc1ccc2c(c1)[C@@H](CNc1nncn1C1CC1)CCO2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,,FALSE,FALSE,3.277182253,0.15694347,1,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-14,EDG-MED-fe7487f8,O=S(=O)(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,,FALSE,FALSE,3.485120477,0.19636947,1,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-fe7487f8-15,EDG-MED-fe7487f8,O=C(N[C@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to nitrile lowers logP with precedent for increased potency trans Methyl locks axial position and buries another CH3 Cl to cyclopropyl inspection of structure suggests space to bury a cyclopropyl well between Met 165 and His41 benzopyran to tetrahydroquinoline aiming to pick up interaction with GLN189 indicated as important by Demetri benzopyran to tetrahydroquinoline and extend to displace water in P3 pocket quaternary centre chiral lock with burying extra Me group quaternary centre chiral lock with attempt to displace local water cyclopropyl to oxetane to probe if unsaturated character important and potential better solubility cyclopropyl to isopropyl simple test of importance of unsaturated character and burying slightly more lipophilicity alternate benzopyran isomer to induce anomeric axial lock, possible H-bond to water and CH2 on lipophilic region acetonide analog anomeric lock, bury 2 Me groups but modulate logP spiro analogue, buries CH2CH2, looses 1 NH and locks conformation spiromorpholine analog, potential easier synthesis and lower logP reduced amide - test if C=O is necessary and increase HBA on triazole & modify torsion bias around amide amide to sulfonamide swap to modify torsion bias around amide reversed amide - standard medchem Cl to Me standard medchem.",,,,,,,,,,FALSE,FALSE,3.136430824,0.124032125,0,,24/06/2020,,,-1,3,FALSE,770,15,1372,197,197,MANUAL_POSSIBLY,71.22533333,20.82451667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-a20b5824-1,EDG-MED-a20b5824,Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to Me standard medchem spiromorpholine analog, potential easier synthesis and lower logP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.169879175,0.16256613,1,,24/06/2020,,,-1,3,FALSE,770,2,126,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-a20b5824-2,EDG-MED-a20b5824,O=C1N(c2nncn2C2CC2)CCO[C@@]12CCOc1ccc(Cl)cc12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"JAG-UCB-a3ef7265-20 ideas Cl to Me standard medchem spiromorpholine analog, potential easier synthesis and lower logP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.063872763,0.4092033,3,,24/06/2020,,,-1,3,FALSE,770,2,126,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6ca1b233-1,RAL-THA-6ca1b233,C#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/exploration of JAG-UCB-a3ef7265-20. Additional targets to explore binding in the ""P2 pocket"". Along with the CN analog proposed by Ed Griffen, these can be obtained via the corresponding Br analog - Sonogashira coupling, etc",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.434872914,0.1566627,1,,24/06/2020,,,-1,3,FALSE,217,4,236,35,35,MANUAL,12.62841492,14.6375676,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6ca1b233-2,RAL-THA-6ca1b233,CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/exploration of JAG-UCB-a3ef7265-20. Additional targets to explore binding in the ""P2 pocket"". Along with the CN analog proposed by Ed Griffen, these can be obtained via the corresponding Br analog - Sonogashira coupling, etc",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.199395991,0.15375882,1,,24/06/2020,,,-1,3,FALSE,217,4,236,35,35,MANUAL,12.62841492,14.6375676,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6ca1b233-3,RAL-THA-6ca1b233,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/exploration of JAG-UCB-a3ef7265-20. Additional targets to explore binding in the ""P2 pocket"". Along with the CN analog proposed by Ed Griffen, these can be obtained via the corresponding Br analog - Sonogashira coupling, etc",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.257149138,0.16860425,1,,24/06/2020,,,-1,3,FALSE,217,4,236,35,35,MANUAL,12.62841492,14.6375676,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6ca1b233-4,RAL-THA-6ca1b233,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion/exploration of JAG-UCB-a3ef7265-20. Additional targets to explore binding in the ""P2 pocket"". Along with the CN analog proposed by Ed Griffen, these can be obtained via the corresponding Br analog - Sonogashira coupling, etc",,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.406154201,0.31099746,3,,24/06/2020,,,-1,3,FALSE,217,4,236,35,35,MANUAL,12.62841492,14.6375676,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-1,JAG-UCB-c61058a9,Cc1nnc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)n1C1CC1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.159979778,0.12354162,0,,24/06/2020,29/06/2020,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-2,JAG-UCB-c61058a9,Cn1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)nnc1C1CC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.120546986,0.12421488,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-3,JAG-UCB-c61058a9,Cn1c(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nnc1C1CC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.154749505,0.12402772,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-4,JAG-UCB-c61058a9,CCn1cnnc1NC(=O)[C@H]1COc2cc(Cl)ccc2C1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,,FALSE,FALSE,3.113635153,0.12417534,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-5,JAG-UCB-c61058a9,CC(C)n1ncnc1NC(=O)[C@@H]1COc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.212795714,0.12392157,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-6,JAG-UCB-c61058a9,O=C(Nc1oncc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.298178076,0.15808415,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-7,JAG-UCB-c61058a9,O=C(Nc1cnoc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204019835,0.124162,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-8,JAG-UCB-c61058a9,O=C(C[C@H]1Cc2cc(Cl)ccc2O1)Nc1nncn1C1CC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.14240445,0.15947476,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-9,JAG-UCB-c61058a9,O=C(Nc1oncc1C1CCC1)[C@H]1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29112676,0.15819612,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-10,JAG-UCB-c61058a9,O=C(c1ncoc1C1CC1)N1CCOc2cc(F)ccc2C1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,,TRUE,TRUE,2.672501379,0.054306317,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-11,JAG-UCB-c61058a9,O=C(Nc1cnoc1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.201248438,0.12429974,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-12,JAG-UCB-c61058a9,O=C(CN1CCOc2ccc(Cl)cc21)Nc1nncn1C1CC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.649490123,0.05477919,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-13,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)[C@H]1COc2cc(F)ccc2C1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,,FALSE,FALSE,3.224076978,0.12400688,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-14,JAG-UCB-c61058a9,CC(C)n1cc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nn1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.208630133,0.12388898,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-15,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1)[C@@H]1CCc2ccccc2O1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,,FALSE,FALSE,3.081574686,0.15216279,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-16,JAG-UCB-c61058a9,CCn1cnnc1NC(=O)[C@@H]1CCOc2ccc(Br)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.185459768,0.12415305,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-17,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.23016489,0,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-18,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.220105153,0,0,,24/06/2020,30/06/2020,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-19,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Br)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.273705922,0.123375244,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-20,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.281145109,0.123940215,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-21,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.779073252,0.31747264,2,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-22,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.230096758,0.12396461,0,,24/06/2020,30/06/2020,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-23,JAG-UCB-c61058a9,O=C(Nc1ncn(C2CC2)n1)N[C@@H]1COc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.133296758,0.12464298,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-24,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,,TRUE,TRUE,2.749677535,0.054674476,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-25,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)N[C@H]1CCCOc2cc(Cl)ccc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.190669654,0.12410337,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-26,JAG-UCB-c61058a9,O=C(Nc1ncn(C2CC2)n1)N[C@@H]1CCOc2ccc(Br)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.122692494,0.124599494,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-27,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)[C@@H]1COc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.273634384,0.12378216,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-28,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)[C@@H]1COc2ccc(Br)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.327235153,0.12315009,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-29,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)N[C@@H]1COc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.248457197,0.12410294,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-30,JAG-UCB-c61058a9,O=C(Nc1cnnn1C1CC1)N[C@@H]1CCOc2ccc(Br)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.232618368,0.12408704,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-31,JAG-UCB-c61058a9,COc1ccc2c(c1)OC[C@@H]2CC(=O)Nc1nncn1C1CC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.181112774,0.123628445,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-32,JAG-UCB-c61058a9,COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.871506504,0.30831933,2,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-33,JAG-UCB-c61058a9,C[C@@H]1CN(C(=O)Nc2cnnn2C2CC2)Cc2ccccc2O1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,,FALSE,FALSE,3.211551236,0.12454466,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-34,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.254958296,0.166459,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-35,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.270969692,0.16269907,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-36,JAG-UCB-c61058a9,C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncn1C1CC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.430922371,0.2715187,3,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-37,JAG-UCB-c61058a9,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OCC(F)(F)F)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323898668,0.16341409,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-38,JAG-UCB-c61058a9,O=C1CC(Oc2cc(Cl)cc3c2OCC3C(=O)Nc2nncn2C2CC2)N1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.036431505,0.3723546,3,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-39,JAG-UCB-c61058a9,O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.93496122,0.35885137,2,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-41,JAG-UCB-c61058a9,O=C(Nc1ncc(CO)o1)[C@@H]1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.196448999,0.1591005,1,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-42,JAG-UCB-c61058a9,CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,,FALSE,FALSE,3.192066691,0.12407575,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-43,JAG-UCB-c61058a9,O=C(Nc1cc(C2CC2)on1)N[C@@H]1CCOc2ccc(F)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.007819767,0.124565974,0,,24/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-44,JAG-UCB-c61058a9,Cc1nnc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1C1CC1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.125535862,0.123666495,0,,24/06/2020,30/06/2020,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-45,JAG-UCB-c61058a9,O=C(Nc1cc(=O)[nH]c2ccccc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp. Replace the (metabolically/CYP) risky isoquinoline of front-runner VLA-UCB-1dbca3b4-15 with the ""reverse-amide-quinolone"", just like in FRA-DIA-0fa076fe-3 and MAR-UCB-f313ec4d-1, to allow the amide oxygen to point down axially into the backbone O/N hole of G166. View here: https://fragalysis. diamond. ac. uk/viewer/react/projects/234/199. Quinolone - 3-aminopyridine merge compounds. Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.778290846,0,0,25/06/2020,25/06/2020,29/09/2020,21/10/2020,4,3,FALSE,148,48,1217,502,,MANUAL_POSSIBLY,175.9300423,41.65214144,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-c61058a9-46,JAG-UCB-c61058a9,COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cc(=O)[nH]c2c1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,proposed molecules as first follow-ons to JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Jag's behalp,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.871490971,0.2285294,1,,25/06/2020,,,-1,3,FALSE,148,48,108,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-9c7ec71b-1,ERI-UCB-9c7ec71b,O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Eric's behalf. Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues. Benzylic CH may scramble? Replace a chiral centre (CH) with a N. We did it at JBF froma Benzodiazepine to a triazepine and got a clin candidate but it's not a simple one compound switch; I think we made 350 in the end to get there! https://doi. org/10. 1021/jm070139l.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.738804676,0.090677805,1,,25/06/2020,,,-1,3,FALSE,117,7,1729,687,,MANUAL_POSSIBLY,250.7959104,51.55084328,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-9c7ec71b-2,ERI-UCB-9c7ec71b,O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs following up on JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Eric's behalf. Cyclopropyl analogue of BRU-CON-c4e3408a-1 reducing logP and possible metabolic subsites.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.851005781,0.12375248,0,,25/06/2020,,,-1,3,FALSE,117,7,371,155,155,MANUAL_POSSIBLY,51.24489655,25.52953448,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-9c7ec71b-3,ERI-UCB-9c7ec71b,CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,Designs following up on JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Eric's behalf,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.408223199,0.2052306,1,,25/06/2020,30/06/2020,,-1,3,FALSE,117,7,91,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-9c7ec71b-4,ERI-UCB-9c7ec71b,O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Designs following up on JAG-UCB-a3ef7265-20. submitted by Matt of PostEra on Eric's behalf,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.172844942,0.20956999,1,,25/06/2020,,,-1,3,FALSE,117,7,91,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-a358fbdd-1,BRU-THA-a358fbdd,NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Bruce's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.550628626,0.15505612,1,,25/06/2020,,,-1,3,FALSE,113,7,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-a358fbdd-2,BRU-THA-a358fbdd,CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21,,Bruce Lefker,FALSE,TRUE,TRUE,FALSE,TRUE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Bruce's behalf",,,,x11233,x11233,x11233,Aminopyridine-like,,3-aminopyridine-like,TRUE,TRUE,3.449872582,0,0,,25/06/2020,30/06/2020,21/07/2020,3,3,FALSE,113,7,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-a358fbdd-3,BRU-THA-a358fbdd,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Bruce's behalf",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.23016489,0,0,,25/06/2020,,,-1,3,FALSE,113,7,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-a358fbdd-4,BRU-THA-a358fbdd,CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Bruce's behalf. Most potent compound so far, JAG-UCB-a3ef7265-20, crystal structure shows active conformation has the amide in the axial position, which will be the less stable conformer. Adding the methyl group will increase the conformational preference for the active conformation. If possible to make homochirally, the active enantiomer should be the R-configuration",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.523849234,0.17871886,1,,25/06/2020,,,-1,3,FALSE,113,7,909,376,376,MANUAL_POSSIBLY,134.5040659,36.30966374,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-a358fbdd-6,BRU-THA-a358fbdd,CN(C)C1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Bruce's behalf",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.582906463,0.15871313,1,,25/06/2020,,,-1,3,FALSE,113,7,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-a358fbdd-7,BRU-THA-a358fbdd,O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Bruce's behalf",,,,,,,,,3-aminopyridine-like,TRUE,TRUE,3.297022033,0,0,,25/06/2020,30/06/2020,14/07/2020,3,3,FALSE,113,7,93,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-53bdeed6-1,VLA-UCB-53bdeed6,O=C1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1,,Vladas UCB,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Vladas's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.173821465,0.23120604,2,,25/06/2020,,,-1,3,FALSE,7,6,94,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-53bdeed6-2,VLA-UCB-53bdeed6,O=C(Nc1nn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Vladas UCB,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Vladas's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.36240445,0.21042988,1,,25/06/2020,,,-1,3,FALSE,7,6,94,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-53bdeed6-3,VLA-UCB-53bdeed6,O=C(Nc1cn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Vladas UCB,FALSE,TRUE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Vladas's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.115035219,0.12397412,0,,25/06/2020,30/06/2020,,-1,3,FALSE,7,6,94,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-53bdeed6-4,VLA-UCB-53bdeed6,O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nncn1C1CC1,,Vladas UCB,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Vladas's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.919393023,0.37946978,3,,25/06/2020,,,-1,3,FALSE,7,6,94,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-53bdeed6-5,VLA-UCB-53bdeed6,O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cn[nH]c1C1CC1,,Vladas UCB,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Vladas's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.885657161,0.41677615,3,,25/06/2020,,,-1,3,FALSE,7,6,94,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-53bdeed6-6,VLA-UCB-53bdeed6,O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nn[nH]c1C1CC1,,Vladas UCB,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra, on Vladas's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.078417075,0.4331394,3,,25/06/2020,,,-1,3,FALSE,7,6,94,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4b32601a-1,EDG-MED-4b32601a,CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Designs following up on JAG-UCB-a3ef7265-20. Submitted by Matt of PostEra on Ed's behalf,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.594181984,0.35880098,2,,25/06/2020,,,-1,3,FALSE,770,1,89,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a38d41be-1,ERI-UCB-a38d41be,O=C(Nc1nncn1C1CC(O)C1)[C@@H]1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,"Design following up on JAG-UCB-a3ef7265-20. submitted by Matt of PostEra, on Eric's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.337454879,0.23955478,2,,25/06/2020,,,-1,3,FALSE,117,1,91,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-06da2058-1,ANT-OPE-06da2058,O=C(Nc1nncn1C1CC1)[C@@H]1CCCOc2ccccc21,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Ring expansion.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.078100226,0.25449476,1,,25/06/2020,,,-1,3,FALSE,42,1,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-f8a0f917-1,RAL-THA-f8a0f917,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(Cl)c21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of an early lead JAG-UCB-a3ef7265-20. Add substituents with the further potential to enforce an axial orientation of the carboxamide side chain,,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.430702962,0.29717934,2,,25/06/2020,,,-1,3,FALSE,217,3,155,22,22,MANUAL_POSSIBLY,9.456,11.2041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-f8a0f917-2,RAL-THA-f8a0f917,Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of an early lead JAG-UCB-a3ef7265-20. Add substituents with the further potential to enforce an axial orientation of the carboxamide side chain,,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.416707696,0.16462988,1,,25/06/2020,,,-1,3,FALSE,217,3,155,22,22,MANUAL_POSSIBLY,9.456,11.2041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-f8a0f917-3,RAL-THA-f8a0f917,C[C@H]1C[C@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of an early lead JAG-UCB-a3ef7265-20. Add substituents with the further potential to enforce an axial orientation of the carboxamide side chain,,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.580467901,0.29262778,1,,25/06/2020,,,-1,3,FALSE,217,3,155,22,22,MANUAL_POSSIBLY,9.456,11.2041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-1,WIL-UNI-5578df48,O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.952905559,0.08089419,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-2,WIL-UNI-5578df48,O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,1.877645251,0,0,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-3,WIL-UNI-5578df48,O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,1.803231402,0.08359552,0,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-4,WIL-UNI-5578df48,CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.175108042,0.1263575,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-5,WIL-UNI-5578df48,COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.947423793,0.08082042,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-6,WIL-UNI-5578df48,O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.888087381,0.08199482,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-7,WIL-UNI-5578df48,O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.963035984,0.08270967,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-8,WIL-UNI-5578df48,O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.812846334,0.08350165,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-9,WIL-UNI-5578df48,O=C(Nc1ccccc1)Nc1cnccc1Sc1ccc(Cl)cc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.027031266,0.16098452,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-10,WIL-UNI-5578df48,CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.961120544,0.14716855,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-11,WIL-UNI-5578df48,O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.790511266,0.13324946,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-12,WIL-UNI-5578df48,O=C(Nc1ccccc1)Nc1cnccc1NC(=O)C(F)(F)F,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.098158042,0.16141346,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-13,WIL-UNI-5578df48,O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.950278079,0.16129011,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-14,WIL-UNI-5578df48,N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.977211269,0.13574663,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-15,WIL-UNI-5578df48,NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.936569832,0.1724922,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-16,WIL-UNI-5578df48,O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.262453463,0.16946186,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-17,WIL-UNI-5578df48,O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.826396684,0.12895864,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-18,WIL-UNI-5578df48,Nn1c(Cc2ccc(NC(=O)Nc3cccnc3)cc2)n[nH]c1=O,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.325424108,0.19990255,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-19,WIL-UNI-5578df48,CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,TRUE,TRUE,2.128389122,0.053422153,0,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-20,WIL-UNI-5578df48,O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.839613207,0.31443208,3,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-21,WIL-UNI-5578df48,CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.811901784,0.08100498,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-22,WIL-UNI-5578df48,COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.121275954,0.14620113,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-23,WIL-UNI-5578df48,NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.316064566,0.5254808,4,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-24,WIL-UNI-5578df48,O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.534921166,0.3206857,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-25,WIL-UNI-5578df48,CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.766372358,0.2549289,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-26,WIL-UNI-5578df48,O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.91419698,0.16726208,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-27,WIL-UNI-5578df48,NC1=NC(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.918482363,0.2591596,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-28,WIL-UNI-5578df48,NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,1.988999891,0.17278627,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-29,WIL-UNI-5578df48,NC1=[SH]C(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.478242229,0.25563726,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-30,WIL-UNI-5578df48,O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.445847743,0.16107985,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-31,WIL-UNI-5578df48,CC(C)(C#N)c1cc(CC(=O)NC(N)=O)cc(NC(=O)Nc2cccnc2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.51982193,0.3441604,3,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-32,WIL-UNI-5578df48,CC(C)(C#N)c1cc(NC(=O)Nc2cccnc2)ccc1CC(=O)NC(N)=O,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.548292859,0.31763119,3,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-33,WIL-UNI-5578df48,CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.448939774,0.08502974,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-34,WIL-UNI-5578df48,CC(C)(C)OC(=O)N(C(=O)N(c1ccccc1)c1ccc(F)cc1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.521158648,0.16964076,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-35,WIL-UNI-5578df48,CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)c(C(C)(C)C#N)c1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.990437631,0.43122855,4,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-36,WIL-UNI-5578df48,CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)cc1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.499043639,0.2628812,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-37,WIL-UNI-5578df48,CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CCNC(=N)N)cc1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.531853383,0.2558311,2,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-38,WIL-UNI-5578df48,CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.659141755,0.15483597,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-5578df48-39,WIL-UNI-5578df48,COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1,,Will Poole,FALSE,FALSE,FALSE,FALSE,FALSE,https://discuss. postera. ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787.,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,2.420733777,0.08880315,1,,25/06/2020,,,-1,3,FALSE,39,39,93,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-5ed3c24e-1,RAL-THA-5ed3c24e,O=C(Nc1nncn1C1CC1)C1CCCc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of early lead JAG-UCB-a3ef7265-20. Examine role of the pyran O atom in potency and possible replacement with an amide,,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.126848406,0.23682609,1,,25/06/2020,,,-1,3,FALSE,217,3,129,20,20,MANUAL_POSSIBLY,9.814782609,13.13168261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-5ed3c24e-2,RAL-THA-5ed3c24e,CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of early lead JAG-UCB-a3ef7265-20. Examine role of the pyran O atom in potency and possible replacement with an amide,,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.309590984,0.28691018,2,,25/06/2020,,,-1,3,FALSE,217,3,129,20,20,MANUAL_POSSIBLY,9.814782609,13.13168261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-5ed3c24e-3,RAL-THA-5ed3c24e,O=C1NCC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of early lead JAG-UCB-a3ef7265-20. Examine role of the pyran O atom in potency and possible replacement with an amide,,,x0104,,,,,,3-aminopyridine-like,FALSE,FALSE,3.349809471,0.28680944,2,,25/06/2020,,,-1,3,FALSE,217,3,129,20,20,MANUAL_POSSIBLY,9.814782609,13.13168261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-766085ab-1,JOH-UNI-766085ab,O=C(Nc1nncn1C1CC1)[C@]1(F)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"F is known to stabilise an adjacent chiral centre (from racemisation) Can also form a weak electrostatic interaction and mask a hydrogen bond (potentially lowers efflux)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.600652785,0.33203644,2,,25/06/2020,,,-1,3,FALSE,251,1,172,26,26,MANUAL_POSSIBLY,57.99888889,18.51990741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-04a01eac-1,JOH-UNI-04a01eac,O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"potential masked H-bond may improve permeation, reduce efflux",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.467657282,0.31227267,3,,25/06/2020,,,-1,3,FALSE,251,4,63,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-04a01eac-2,JOH-UNI-04a01eac,O=C(Nc1cncn1C1CC1)C1(F)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"potential masked H-bond may improve permeation, reduce efflux",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.544955033,0.35127604,2,,25/06/2020,,,-1,3,FALSE,251,4,63,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-04a01eac-3,JOH-UNI-04a01eac,O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"potential masked H-bond may improve permeation, reduce efflux",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.406427459,0.33614382,3,,25/06/2020,,,-1,3,FALSE,251,4,63,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-04a01eac-4,JOH-UNI-04a01eac,Cc1ncc(NC(=O)C2(F)CCOc3ccc(Cl)cc32)n1C1CC1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"potential masked H-bond may improve permeation, reduce efflux",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.559985243,0.3650222,2,,25/06/2020,,,-1,3,FALSE,251,4,63,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEI-TRE-7b5df8db-1,KEI-TRE-7b5df8db,OCC1OC2[S-][Au+]OC2C(O)C1O,,Keith Davies,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecule (Aurothioglucose) has the Catalog number HY-A0068 in the MedChemExpress Covalent Screening Library Plus. Given the results for other Gold complexes with our target it would be interesting to know if this molecules also binds Obviously, a series based on this molecule has significant potential for additional binding away from CYS(145)",,,,,,,,,,FALSE,FALSE,5.861972251,1,,,25/06/2020,,,-1,3,FALSE,125,1,352,53,53,DOCKING,16.95888889,10.82384815,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-1,MAR-LAB-ff9967db,CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,3.702881029,0.51443917,3,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-2,MAR-LAB-ff9967db,CNC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,4.100882589,0.5748091,3,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-3,MAR-LAB-ff9967db,COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,2.869474744,0.17915237,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-4,MAR-LAB-ff9967db,CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,3.049438614,0.17392585,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-5,MAR-LAB-ff9967db,CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.150193371,0,0,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-6,MAR-LAB-ff9967db,CC(C)CC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.746301486,0.16750512,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-7,MAR-LAB-ff9967db,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.096289193,0.08115644,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-8,MAR-LAB-ff9967db,O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)NC2=O,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,1.920866164,0.08223776,0,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-9,MAR-LAB-ff9967db,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.845966283,0.18067479,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-10,MAR-LAB-ff9967db,COc1ccc(CNC(=O)C(c2ccccc2F)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,2.954067058,0.18699017,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-11,MAR-LAB-ff9967db,CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2C,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.526179915,0.08570733,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-12,MAR-LAB-ff9967db,COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.942154652,0.24496526,2,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-13,MAR-LAB-ff9967db,CC(C)CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.535420232,0,0,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-14,MAR-LAB-ff9967db,O=C(O)c1ccccc1C(=O)/N=c1\sccn1Cc1ccc(Cl)cc1Cl,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.36554519,0.08711635,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-15,MAR-LAB-ff9967db,CCCCCCn1c(CN2CCN(c3ccccc3OC)CC2)nc2c1c(=O)[nH]c(=O)n2C,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.434466577,0.16185553,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-16,MAR-LAB-ff9967db,COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.937398707,0,0,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-17,MAR-LAB-ff9967db,O=Cc1c(C(=O)O)n(CCCN2CCOCC2)c2ccccc12,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.357063549,0.087185755,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-18,MAR-LAB-ff9967db,O=C(N/N=C/c1ccco1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.288737769,0.0857725,1,,25/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-19,MAR-LAB-ff9967db,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,2.950716375,0.19335309,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-20,MAR-LAB-ff9967db,Cc1ccc2c(c1)c1c(n2CC(O)CN2CCN(c3ccccc3F)CC2)CCCC1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.833625236,0.1605947,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-21,MAR-LAB-ff9967db,CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.417602499,0,0,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-22,MAR-LAB-ff9967db,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.355469513,0.0840657,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-23,MAR-LAB-ff9967db,Cc1ccc(C)c(N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.131040006,0.05419448,0,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-24,MAR-LAB-ff9967db,CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,2.824850509,0.28323615,2,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-25,MAR-LAB-ff9967db,CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.493227743,0,0,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-26,MAR-LAB-ff9967db,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.248640816,0,0,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-27,MAR-LAB-ff9967db,COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,2.911533349,0.16531841,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-28,MAR-LAB-ff9967db,Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.554551722,0.110558376,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-29,MAR-LAB-ff9967db,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.412064076,0.09007726,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-30,MAR-LAB-ff9967db,CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,2.773443779,0.1681522,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-31,MAR-LAB-ff9967db,CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,FALSE,FALSE,3.062658541,0.2829983,2,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-32,MAR-LAB-ff9967db,COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.95858975,0.25778186,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-33,MAR-LAB-ff9967db,CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.218669385,0.13582969,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-34,MAR-LAB-ff9967db,CCOC(=O)COc1cccc2c(=O)n(Cc3ccc(C(=O)OC)cc3)cnc12,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.111454603,0.15446573,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-35,MAR-LAB-ff9967db,Cc1cc(C(=O)c2ccccc2)c(NC(=O)c2ccco2)s1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.059545335,0.16774516,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-36,MAR-LAB-ff9967db,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1COc1cccc([N+](=O)[O-])c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,3.03668176,0.34435114,3,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-37,MAR-LAB-ff9967db,COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,TRUE,TRUE,2.831016293,0,0,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-38,MAR-LAB-ff9967db,COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(=O)O)cc2)cc(OC)c1OC,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,3.126205273,0.31829146,3,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-39,MAR-LAB-ff9967db,Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)O2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.296005835,0.088302806,1,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ff9967db-40,MAR-LAB-ff9967db,CC(C)CCNC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generated molecules on the same chemical space as SARS-CoV Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,Ugi,TRUE,TRUE,2.935295288,0,0,,26/06/2020,,,-1,3,FALSE,56,40,429,68,68,MANUAL_POSSIBLY,14.88803922,11.03032549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d0d90dc1-1,JOH-UNI-d0d90dc1,O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)c(F)c21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Potential ways to block metabolism, improve permeation of lead molecules at this or at a later stage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.077250886,0.46669182,4,,27/06/2020,,,-1,3,FALSE,251,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d0d90dc1-2,JOH-UNI-d0d90dc1,O=C(Nc1nncn1C1CC1F)[C@]1(F)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Potential ways to block metabolism, improve permeation of lead molecules at this or at a later stage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.206276374,0.4817004,3,,27/06/2020,,,-1,3,FALSE,251,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d0d90dc1-3,JOH-UNI-d0d90dc1,O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Potential ways to block metabolism, improve permeation of lead molecules at this or at a later stage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.801433725,0.30723095,2,,27/06/2020,,,-1,3,FALSE,251,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d0d90dc1-4,JOH-UNI-d0d90dc1,Cc1nnc(NC(=O)C2CCOc3ccc(Cl)c(F)c32)n1C1CC1F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Potential ways to block metabolism, improve permeation of lead molecules at this or at a later stage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.071714903,0.46402013,4,,27/06/2020,,,-1,3,FALSE,251,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d0d90dc1-5,JOH-UNI-d0d90dc1,Cc1nnc(NC(=O)[C@]2(F)CCOc3ccc(Cl)cc32)n1C1CC1F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Potential ways to block metabolism, improve permeation of lead molecules at this or at a later stage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.197000522,0.4591494,3,,27/06/2020,,,-1,3,FALSE,251,5,102,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-1,MAR-LAB-ca4662a6,O=C(Oc1ccc(Cl)cc1)c1cccs1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,1.706154228,0,0,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-2,MAR-LAB-ca4662a6,Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.132238697,0.08249271,1,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-3,MAR-LAB-ca4662a6,O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,1.87950279,0.08581122,1,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-4,MAR-LAB-ca4662a6,CC(C)(C)NC(=O)C(N)c1cccc(F)c1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.536028469,0.1547364,1,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-5,MAR-LAB-ca4662a6,Cc1ccc(C(=O)NCCN2CCOCC2)cc1C,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,1.745538687,0,0,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-6,MAR-LAB-ca4662a6,COc1ccccc1CCNC(=O)C(N)c1ccco1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.557565425,0.15494594,1,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-7,MAR-LAB-ca4662a6,CCC(C)N(C)C(=O)Cn1nnc2ccccc21,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.611986497,0.1230717,0,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-8,MAR-LAB-ca4662a6,O=C(Cn1nnc2ccccc21)NCc1cccs1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.007899493,0,0,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-9,MAR-LAB-ca4662a6,Cc1ccc(NC(=S)NN2CCOCC2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.114669094,0,0,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-ca4662a6-10,MAR-LAB-ca4662a6,O=C(Oc1cncc(Br)c1)c1ccccn1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules No fragments were used as inspiration but the submitted molecules do share structural features with known Mpro inhibitors",,,,,,,,,,FALSE,FALSE,2.175120047,0.08794018,1,,27/06/2020,,,-1,3,FALSE,56,10,430,68,68,MANUAL_POSSIBLY,14.69782609,11.18483623,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e478a234-1,MAT-POS-e478a234,COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Building on initial hit JAG-UCB-a3ef7265-20 with info from AGN-NEW-891393a6-1, basically adding the OMe. can be made by coupling FCH7095490 (4-6 weeks Make On Demand BB from Enamine) with the same triazole building block as in JAG-UCB-a3ef7265-20",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.350348092,0.2520368,1,,27/06/2020,,,-1,3,FALSE,862,1,247,36,36,MANUAL,15.23878788,13.7090303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-1,ROB-UNI-569bc02e,O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21,,Robert Glen,TRUE,TRUE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf. Designs from the UCB comp chem and med chem team.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.31691848,0.16262385,1,,29/06/2020,30/06/2020,,-1,3,FALSE,20,9,985,402,402,MANUAL_POSSIBLY,132.6037047,36.44120084,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-2,ROB-UNI-569bc02e,O=C([C@@H]1CCOc2ccc(Cl)cc21)N1CC2CNCCC2n2nnnc21,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf",,,,,,,,,,FALSE,FALSE,4.100444741,0.2520075,1,,29/06/2020,,,-1,3,FALSE,20,9,438,59,59,DOCKING,7.040362319,12.73036087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-3,ROB-UNI-569bc02e,NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.256492362,0.15933734,1,,29/06/2020,,,-1,3,FALSE,20,9,438,59,59,DOCKING,7.040362319,12.73036087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-4,ROB-UNI-569bc02e,CC(C)NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.263757557,0.16149898,1,,29/06/2020,,,-1,3,FALSE,20,9,438,59,59,DOCKING,7.040362319,12.73036087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-5,ROB-UNI-569bc02e,O=C(Nc1nc(C2CCNCC2)n[nH]1)[C@@H]1CCOc2ccc(Cl)cc21,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.302582969,0.19051161,1,,29/06/2020,,,-1,3,FALSE,20,9,438,59,59,DOCKING,7.040362319,12.73036087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-6,ROB-UNI-569bc02e,NCCCc1nnc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)[nH]1,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.400305781,0.1584408,1,,29/06/2020,,,-1,3,FALSE,20,9,438,59,59,DOCKING,7.040362319,12.73036087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-7,ROB-UNI-569bc02e,O=C(Nc1nnnn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.290713211,0.16087782,1,,29/06/2020,,,-1,3,FALSE,20,9,438,59,59,DOCKING,7.040362319,12.73036087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-569bc02e-8,ROB-UNI-569bc02e,O=C([C@@H]1CCOc2ccc(Cl)cc21)N1CCC(C2CCCNC2)n2nnnc21,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,"Following up on hit JAG-UCB-a3ef7265-20. Searched for reagents that would pick up the possible site for a protonated amine near the histidine. Would make a nice hydrogen bond I think and increase hydrophilicity Building blocks (some protection steps needed to form products) EN300-91586 EN300-227280 EN300-208794 EN300-98039 EN300-203077 EN300-307132 EN300-1118874 EN300-1118206. submitted by Matt of PostEra on Bobby's behalf",,,,,,,,,,FALSE,FALSE,3.980691923,0.2528074,1,,29/06/2020,,,-1,3,FALSE,20,9,438,59,59,DOCKING,7.040362319,12.73036087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-bf404da3-1,ANT-OPE-bf404da3,O=C(Nc1nncn1C1CC1)c1cccc2ccccc12,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Swap benzoxane ring out for napthayl.,,,,,,,,,,FALSE,FALSE,2.239371489,0.052917756,0,,29/06/2020,,,-1,3,FALSE,42,1,39,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-1,JAN-GHE-f4ca5a00,O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.912285094,0.12436996,0,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-2,JAN-GHE-f4ca5a00,O=C(Nn1cnc2ccccc2c1=O)C1CCOc2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.895123538,0.12432079,0,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-3,JAN-GHE-f4ca5a00,O=C(Nn1cnc2ccccc21)N1CCOc2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.501951024,0.09193845,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-5,JAN-GHE-f4ca5a00,O=C(Nn1cnc2ccccc2c1=O)N1CCOc2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.484339698,0.09245771,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-6,JAN-GHE-f4ca5a00,COc1cc(Cl)cc(OC(=O)Nc2nncn2C2CC2)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,,FALSE,FALSE,2.625332278,0.091088265,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-7,JAN-GHE-f4ca5a00,COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc32)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,,FALSE,FALSE,2.335242039,0.091702096,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-8,JAN-GHE-f4ca5a00,COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc3c2=O)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,,FALSE,FALSE,2.322699999,0.09190767,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-9,JAN-GHE-f4ca5a00,CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.386170597,0.08928974,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-10,JAN-GHE-f4ca5a00,CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.380978346,0.09035474,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-11,JAN-GHE-f4ca5a00,CCCCN(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.637796578,0.090156324,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-12,JAN-GHE-f4ca5a00,O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues. JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.357082277,0.05351573,0,,29/06/2020,,,-1,3,FALSE,140,22,1741,713,,MANUAL_POSSIBLY,262.134,53.00840052,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-14,JAN-GHE-f4ca5a00,O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.572236123,0.24081892,3,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-15,JAN-GHE-f4ca5a00,CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.434185495,0.37336317,3,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-16,JAN-GHE-f4ca5a00,O=C(Cc1cccc(Cl)c1)Nn1cnnc1C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.513613046,0.129183,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-17,JAN-GHE-f4ca5a00,O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.684413046,0.25623736,2,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-18,JAN-GHE-f4ca5a00,CCCCC(C(=O)Nn1cncc1C1CC1)c1cccc(Cl)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.20459101,0.33896023,3,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-19,JAN-GHE-f4ca5a00,CCCCC(C(=O)Nn1cnnc1C1CC1)c1cccc(Cl)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.155888761,0.3228692,3,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-20,JAN-GHE-f4ca5a00,CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.308190063,0.35436937,2,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-21,JAN-GHE-f4ca5a00,O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.361156098,0.31146935,3,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-22,JAN-GHE-f4ca5a00,O=C(Nn1cnnc1C1CC1)C1CCOc2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.310907747,0.22757328,1,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-f4ca5a00-23,JAN-GHE-f4ca5a00,O=C(Nn1nncc1C1CC1)C1CCOc2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow-up SAR on the latest results. Strong focus on the search for the best aminopyridine mimic. N-aminoheterocycles seem to be more active than C-aminoheterocycles. Imo every heterocycle should be benchmarked on the meta-chlorophenyl acetic acid. The best one from that list should than be synthesized with all more complex substituents (b-lactam, etc. ) knowing which part of the JAG-UCB hit is causing the immense increase in affinity (maybe both) is key to the design of better analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.487241813,0.3132465,2,,29/06/2020,,,-1,3,FALSE,140,22,493,76,76,DOCKING,10.58796537,10.01485152,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2c295496-1,EDJ-MED-2c295496,O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Des Cl version of JAG-UCB-a3ef7265-20 single enantiomer.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.10475224,0,0,,29/06/2020,30/06/2020,,-1,3,FALSE,770,1,59,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-1,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.391712464,0,0,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-3,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.45585427,0.15183485,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-4,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.396893734,0.15156889,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-5,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(F)c2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.452485039,0.15518472,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-6,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.470041561,0.15474847,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-7,GIA-UNK-7337c2f3,Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.377555273,0.1496017,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-8,GIA-UNK-7337c2f3,Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.432640892,0.15091053,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-9,GIA-UNK-7337c2f3,Cc1ccccc1C(c1ccccc1)N1CCN(C(=O)CCl)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.446143902,0.14988063,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-10,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.406430436,0.15311262,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-11,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.456418309,0.15869321,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-12,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.557125996,0.15257986,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-13,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.588409195,0.15683278,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-14,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2cc(-c3ccccc3)on2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.766145137,0.15490666,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-7337c2f3-15,GIA-UNK-7337c2f3,O=C(CCl)N1CCN(C(c2ccccc2)c2ccc3ccccc3c2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Elongation of side chain in order to be better fitted into a supposed hydrophobic subpocket, as observed by activity of derivatives SIM-SYN-f15aaa3a-1 and GIA-UNK-20b63697-6. As observed, hydrophilic substitution, as GIA-UNK-20b63697-2, causes drop of biological activity. Small and larger hydrophobic substituents, in various orientation, are provided Same synthesis of GIA-UNK-20b63697-6. The phenylisoxazole derivative could be synthesized from acetophenone",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.474998264,0.15504959,1,,29/06/2020,,,-1,3,FALSE,97,14,460,57,57,MANUAL_POSSIBLY,15.09269231,12.70188462,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-299e5c7e-1,JAN-GHE-299e5c7e,O=C(Nc1nncn1C1CC1)[C@]12C[C@H]1COc1ccc(Cl)cc12,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Aiming at entropy mediated affinity gains on JAG-UCB-A3EF7265-20.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.907618853,0.37435627,2,,29/06/2020,,,-1,3,FALSE,140,5,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-299e5c7e-2,JAN-GHE-299e5c7e,O=C(Nc1nncn1C1CC1)[C@]12CCC[C@H]1COc1ccc(Cl)cc12,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Aiming at entropy mediated affinity gains on JAG-UCB-A3EF7265-20.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.863057589,0.3884734,3,,29/06/2020,,,-1,3,FALSE,140,5,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-299e5c7e-3,JAN-GHE-299e5c7e,O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Aiming at entropy mediated affinity gains on JAG-UCB-A3EF7265-20.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.636706717,0.35953254,3,,29/06/2020,,,-1,3,FALSE,140,5,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-299e5c7e-4,JAN-GHE-299e5c7e,CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Aiming at entropy mediated affinity gains on JAG-UCB-A3EF7265-20.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.657824544,0.37735957,3,,29/06/2020,,,-1,3,FALSE,140,5,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-299e5c7e-5,JAN-GHE-299e5c7e,CC(C)(C)S[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Aiming at entropy mediated affinity gains on JAG-UCB-A3EF7265-20.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.913959699,0.4387611,3,,29/06/2020,,,-1,3,FALSE,140,5,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-1,KRI-MAR-d2e3ef86,O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.28805253,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-2,KRI-MAR-d2e3ef86,O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.246556536,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-3,KRI-MAR-d2e3ef86,Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.301810237,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-6,KRI-MAR-d2e3ef86,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,quinolones,FALSE,FALSE,2.054282075,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-7,KRI-MAR-d2e3ef86,Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,quinolones,FALSE,FALSE,2.053492395,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-8,KRI-MAR-d2e3ef86,COc1ccc2c(CSc3nnc(-c4ccoc4C)o3)cc(=O)oc2c1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.518940874,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-9,KRI-MAR-d2e3ef86,O=c1[nH]nc(SCc2cccc(Cl)c2)n1CCc1ccccc1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.014913596,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-10,KRI-MAR-d2e3ef86,CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.475181774,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-11,KRI-MAR-d2e3ef86,O=c1[nH]nc(SCc2cccc(Br)c2)n1CCc1ccccc1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.069390978,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-12,KRI-MAR-d2e3ef86,O=C(Nc1ccccc1N1CCCCC1)c1cc(=O)[nH]c2ccccc12,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,quinolones,FALSE,FALSE,1.956157222,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-14,KRI-MAR-d2e3ef86,CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Oc3ccc4c(c3)OCO4)c2c1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.473754101,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-15,KRI-MAR-d2e3ef86,CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,quinolones,FALSE,FALSE,1.980881583,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-16,KRI-MAR-d2e3ef86,CCn1c(NNC(=O)COc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.199298027,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-17,KRI-MAR-d2e3ef86,Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,1.990175749,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-18,KRI-MAR-d2e3ef86,O=c1[nH]nc(SC2c3ccccc3-c3ccccc32)n1C1CC1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.512519566,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-19,KRI-MAR-d2e3ef86,O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1,,Kristijan Vukovic,FALSE,TRUE,TRUE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them. Compounds in latest shipment purchased by external third party",,,,,,,,,,FALSE,FALSE,2.841760076,0,0,,29/06/2020,,26/05/2021,6,3,FALSE,28,26,2185,885,,MANUAL_POSSIBLY,329.8392483,61.71641617,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-20,KRI-MAR-d2e3ef86,Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.816886577,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-21,KRI-MAR-d2e3ef86,O=C(Nn1cnc2scc(-c3cccs3)c2c1=O)C1Cc2cc(Cl)ccc2O1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,3.211447368,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-22,KRI-MAR-d2e3ef86,CCOc1cc2c(cc1CSc1n[nH]c(=O)n1CC)OC(C)C2,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,3.020435033,0.1547992,1,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-23,KRI-MAR-d2e3ef86,CCOc1cc2c(cc1CSc1n[nH]c(=O)n1C1CC1)OC(C)C2,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,3.084145603,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-24,KRI-MAR-d2e3ef86,O=c1[nH]nc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.602462851,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-25,KRI-MAR-d2e3ef86,O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc(F)c1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,3.105902213,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-26,KRI-MAR-d2e3ef86,CCCCn1c(SCc2cc(C(C)=O)no2)n[nH]c1=O,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.626347389,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-27,KRI-MAR-d2e3ef86,Cn1c(=O)c2c(nc(NNC(=O)c3cc(Cl)ccc3O)n2CCCc2ccccc2)n(C)c1=O,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.531194696,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KRI-MAR-d2e3ef86-28,KRI-MAR-d2e3ef86,Cc1occc1-c1nnc(SCc2cc(=O)oc3cc(O)ccc23)o1,,Kristijan Vukovic,FALSE,FALSE,FALSE,FALSE,FALSE,"The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them",,,,,,,,,,FALSE,FALSE,2.612082005,0,0,,29/06/2020,,,-1,3,FALSE,28,26,1025,163,163,DOCKING,13.42560976,11.58549512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-2,NAU-LAT-e1818702,O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,,FALSE,FALSE,2.347723083,0.05377564,0,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-3,NAU-LAT-e1818702,O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,,FALSE,FALSE,2.5450745,0.054801017,0,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-4,NAU-LAT-e1818702,O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.86805317,0.054263413,0,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-5,NAU-LAT-e1818702,O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.798753874,0.08853585,1,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-6,NAU-LAT-e1818702,O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCCCC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.692654209,0.08886361,1,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-8,NAU-LAT-e1818702,O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.130914703,0.05371865,0,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-9,NAU-LAT-e1818702,O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.094223125,0.0839712,1,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-e1818702-11,NAU-LAT-e1818702,O=C(NCc1nncn1C1CC1)c1cccc(Cl)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,JAG-UCB-a3ef7265-20 amino triazole moiety ovarlays perfectly (Fragalysis) with 3-aminopyridine moiety in multiple hits (<30 uM). This suggests that potency could be improved by changing 3-aminopyridine to amino triazole in urea/amide type (O=C(CC1=CC=CC=C1)NC2=CN=CC=C2) compounds. Some compounds for a small SAR is proposed All compounds should be available in Enamine REAL,,,x0072,,,,,,,FALSE,FALSE,2.154361764,0.053586595,0,,29/06/2020,,,-1,3,FALSE,172,8,374,59,59,MANUAL_POSSIBLY,13.71979167,15.05682083,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-4de5abb1-1,GIA-UNK-4de5abb1,O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Merging active fragments in order to have an additive effect and improve activity.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.598239248,0.1524399,1,,30/06/2020,,,-1,3,FALSE,97,5,84,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-4de5abb1-2,GIA-UNK-4de5abb1,COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Merging active fragments in order to have an additive effect and improve activity.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.699650288,0.15303102,1,,30/06/2020,,,-1,3,FALSE,97,5,84,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-4de5abb1-3,GIA-UNK-4de5abb1,O=C(CCl)N1CCN(C(c2cc(Cl)cc(Cl)c2)C2CCCCC2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Merging active fragments in order to have an additive effect and improve activity.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.962268283,0.15672491,1,,30/06/2020,,,-1,3,FALSE,97,5,84,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-4de5abb1-4,GIA-UNK-4de5abb1,O=C(CCl)N1CCN(C(c2cccc(F)c2)c2cc(Cl)cc(Cl)c2)CC1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Merging active fragments in order to have an additive effect and improve activity.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.72475216,0.15610048,1,,30/06/2020,,,-1,3,FALSE,97,5,84,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-4de5abb1-5,GIA-UNK-4de5abb1,COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Merging active fragments in order to have an additive effect and improve activity.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.652906766,0.15313105,1,,30/06/2020,,,-1,3,FALSE,97,5,84,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-968e8d9c-1,MAT-POS-968e8d9c,O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"The racemate including JAG-UCB-a3ef7265-20 is a potent non-covalent hit. The enantiomer O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21 (as originally submitted in JAG-UCB-a3ef7265-20) is suspected to be most potent. Thus, we are now getting these enantiopure compounds. This one is suspected to be less active",,,,x10906,x10906,x10906,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.179116538,0,0,,30/06/2020,,30/06/2020,3,3,FALSE,862,1,310,46,46,MANUAL_POSSIBLY,7.895555556,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-82a280f8-1,JAN-GHE-82a280f8,O=C1CN(c2cccc(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-916A2C5A-2 and MAT-POS-916A2C5A-4; by eye.,,,"x2910,x3303",,,,,,quinolones,FALSE,FALSE,2.341970717,0.16056928,1,,30/06/2020,,,-1,3,FALSE,140,3,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-82a280f8-2,JAN-GHE-82a280f8,O=C(CCc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-916A2C5A-2 and MAT-POS-916A2C5A-4; by eye.,,,"x2910,x3303",,,,,,quinolones,FALSE,FALSE,2.425441625,0.14151081,1,,30/06/2020,,,-1,3,FALSE,140,3,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-82a280f8-3,JAN-GHE-82a280f8,O=C(COc1cccc(Cl)c1)N(C(=O)c1cc(=O)[nH]c2ccccc12)C1CC1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-916A2C5A-2 and MAT-POS-916A2C5A-4; by eye.,,,"x2910,x3303",,,,,,quinolones,FALSE,FALSE,2.426070836,0.08808643,1,,30/06/2020,,,-1,3,FALSE,140,3,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-07f953a2-1,DAV-UNK-07f953a2,Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCl)CC3)cc2)c(C)c1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined different in silico HTP methods. Docked hits, combined commonly occurring substructures, re-docked, and modified ligands accordingly (to maximise docking score, verified by several runs). Best-scoring molecule submitted",,,"x0161,x0731",,,,,,,FALSE,FALSE,2.253575159,0.13703151,1,,01/07/2020,,,-1,3,FALSE,16,7,230,28,28,DOCKING,15.3454023,13.91665632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-07f953a2-2,DAV-UNK-07f953a2,COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COC3CCN(C(=O)CCl)CC3C)cc2)cc1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined different in silico HTP methods. Docked hits, combined commonly occurring substructures, re-docked, and modified ligands accordingly (to maximise docking score, verified by several runs). Best-scoring molecule submitted",,,"x0161,x0731",,,,,,,FALSE,FALSE,3.083338781,0.24812582,1,,01/07/2020,,,-1,3,FALSE,16,7,230,28,28,DOCKING,15.3454023,13.91665632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-07f953a2-3,DAV-UNK-07f953a2,O=C(COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1)NCc1ccc2c(c1)OCO2,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined different in silico HTP methods. Docked hits, combined commonly occurring substructures, re-docked, and modified ligands accordingly (to maximise docking score, verified by several runs). Best-scoring molecule submitted",,,"x0161,x0731",,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.323838031,0.13638356,1,,01/07/2020,,,-1,3,FALSE,16,7,230,28,28,DOCKING,15.3454023,13.91665632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-07f953a2-4,DAV-UNK-07f953a2,Cc1noc(C)c1COc1ccc(/C=C2\SC(=S)NC2=O)cc1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined different in silico HTP methods. Docked hits, combined commonly occurring substructures, re-docked, and modified ligands accordingly (to maximise docking score, verified by several runs). Best-scoring molecule submitted",,,"x0161,x0731",,,,,,,FALSE,FALSE,2.442252672,0,0,,01/07/2020,,,-1,3,FALSE,16,7,230,28,28,DOCKING,15.3454023,13.91665632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-07f953a2-5,DAV-UNK-07f953a2,O=C1NC(c2ccc(-c3ccccc3Cl)o2)C(C(=O)c2ccccc2)C(O)(C(F)(F)F)N1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined different in silico HTP methods. Docked hits, combined commonly occurring substructures, re-docked, and modified ligands accordingly (to maximise docking score, verified by several runs). Best-scoring molecule submitted",,,"x0161,x0731",,,,,,,FALSE,FALSE,3.560211099,0,0,,01/07/2020,,,-1,3,FALSE,16,7,230,28,28,DOCKING,15.3454023,13.91665632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-07f953a2-6,DAV-UNK-07f953a2,Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)no1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined different in silico HTP methods. Docked hits, combined commonly occurring substructures, re-docked, and modified ligands accordingly (to maximise docking score, verified by several runs). Best-scoring molecule submitted",,,"x0161,x0731",,,,,,,FALSE,FALSE,3.980392841,0,0,,01/07/2020,,,-1,3,FALSE,16,7,230,28,28,DOCKING,15.3454023,13.91665632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-07f953a2-7,DAV-UNK-07f953a2,COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(C)cc2)ccc1O,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,"Combined different in silico HTP methods. Docked hits, combined commonly occurring substructures, re-docked, and modified ligands accordingly (to maximise docking score, verified by several runs). Best-scoring molecule submitted",,,"x0161,x0731",,,,,,,FALSE,FALSE,3.476413508,0,0,,01/07/2020,,,-1,3,FALSE,16,7,230,28,28,DOCKING,15.3454023,13.91665632,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-c4371e97-1,GIA-UNK-c4371e97,O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cc(Cl)cc(Cl)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Introduction of bridged piperazine, in order to improve conformation of already observed good activity of piperazine biaryl derivatives",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,4.090300394,0.30307928,2,,01/07/2020,,,-1,3,FALSE,97,3,137,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-c4371e97-2,GIA-UNK-c4371e97,O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Introduction of bridged piperazine, in order to improve conformation of already observed good activity of piperazine biaryl derivatives",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.670320001,0.27182066,2,,01/07/2020,,,-1,3,FALSE,97,3,137,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-c4371e97-3,GIA-UNK-c4371e97,O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Introduction of bridged piperazine, in order to improve conformation of already observed good activity of piperazine biaryl derivatives",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.954242292,0.30201405,2,,01/07/2020,,,-1,3,FALSE,97,3,137,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-119787ef-1,JAG-UCB-119787ef,O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,TRUE,"pharmacophore search of Enamine based on amino-pyridine hits The original enantiomer designed for JAG-UCB-a3ef7265-20. Created automatically, since we originally tested the racemate and are now testing the enantiomer",,,,x10898,x10898,x10898,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.179116538,0,0,,02/07/2020,17/05/2020,30/06/2020,3,3,FALSE,148,1,220,28,28,DOCKING,20.4911828,12.55815591,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHR-UNK-cde60afe-1,SHR-UNK-cde60afe,CC(=O)NCCc1c[nH]c2c(C(=O)Cc3c[nH]c4ncccc34)c(CCNS(C)(=O)=O)ccc12,,Shreyas Srinivasan,FALSE,FALSE,FALSE,FALSE,FALSE,I looked to find fragments that filled docking site 1 and I combined them to make a larger molecule,,,"x0072,x0104,x1093",,,,,,,FALSE,FALSE,2.933941189,0.30817887,3,,02/07/2020,,,-1,3,FALSE,1,1,101,19,19,DOCKING,9.71,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-MOD-03b86a88-2,WIL-MOD-03b86a88,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1,,Willem Jespers,FALSE,TRUE,TRUE,TRUE,FALSE,"New compounds were generated based on TRY-UNI-714a760b-6, by using Schrodinger's R groups, focussed on water replacement. 50 structures were generated, all of which were subsequently used in FEP simulations using QligFEP (Jespers et al. J Cheminform (2019) 11:26). The 6 most promising compounds (predicted increase in affinity > 2 kcal/mol) were selected. Compound 1 was previously identified (TRY-UNI-2eddb1ff-7)",19.1,4.718966633,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.363547675,0.13169672,1,03/07/2020,03/07/2020,16/08/2020,01/10/2020,4,3,FALSE,6,5,416,60,60,FEP,11.21922619,13.76762202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-MOD-03b86a88-3,WIL-MOD-03b86a88,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1,,Willem Jespers,FALSE,TRUE,FALSE,FALSE,FALSE,"New compounds were generated based on TRY-UNI-714a760b-6, by using Schrodinger's R groups, focussed on water replacement. 50 structures were generated, all of which were subsequently used in FEP simulations using QligFEP (Jespers et al. J Cheminform (2019) 11:26). The 6 most promising compounds (predicted increase in affinity > 2 kcal/mol) were selected. Compound 1 was previously identified (TRY-UNI-2eddb1ff-7)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.762899987,0.30749705,2,,03/07/2020,16/08/2020,,-1,3,FALSE,6,5,416,60,60,FEP,11.21922619,13.76762202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-MOD-03b86a88-4,WIL-MOD-03b86a88,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1,,Willem Jespers,FALSE,TRUE,TRUE,TRUE,FALSE,"New compounds were generated based on TRY-UNI-714a760b-6, by using Schrodinger's R groups, focussed on water replacement. 50 structures were generated, all of which were subsequently used in FEP simulations using QligFEP (Jespers et al. J Cheminform (2019) 11:26). The 6 most promising compounds (predicted increase in affinity > 2 kcal/mol) were selected. Compound 1 was previously identified (TRY-UNI-2eddb1ff-7)",16,4.795880017,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.370555158,0,0,03/07/2020,03/07/2020,16/08/2020,15/09/2020,4,3,FALSE,6,5,416,60,60,FEP,11.21922619,13.76762202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-MOD-03b86a88-5,WIL-MOD-03b86a88,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1,,Willem Jespers,FALSE,TRUE,TRUE,TRUE,FALSE,"New compounds were generated based on TRY-UNI-714a760b-6, by using Schrodinger's R groups, focussed on water replacement. 50 structures were generated, all of which were subsequently used in FEP simulations using QligFEP (Jespers et al. J Cheminform (2019) 11:26). The 6 most promising compounds (predicted increase in affinity > 2 kcal/mol) were selected. Compound 1 was previously identified (TRY-UNI-2eddb1ff-7)",21.8,4.661543506,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.193210103,0.13781366,1,03/07/2020,03/07/2020,16/08/2020,22/09/2020,4,3,FALSE,6,5,416,60,60,FEP,11.21922619,13.76762202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-MOD-03b86a88-6,WIL-MOD-03b86a88,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1,,Willem Jespers,FALSE,TRUE,TRUE,TRUE,TRUE,"New compounds were generated based on TRY-UNI-714a760b-6, by using Schrodinger's R groups, focussed on water replacement. 50 structures were generated, all of which were subsequently used in FEP simulations using QligFEP (Jespers et al. J Cheminform (2019) 11:26). The 6 most promising compounds (predicted increase in affinity > 2 kcal/mol) were selected. Compound 1 was previously identified (TRY-UNI-2eddb1ff-7)",11.3,4.946921557,,x11743,x11743,x11743,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.317113399,0.13721682,1,03/07/2020,03/07/2020,16/08/2020,22/09/2020,4,3,FALSE,6,5,416,60,60,FEP,11.21922619,13.76762202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ace1b61b-1,BAR-COM-ace1b61b,O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"R groups ranked by FEP on ""JAG-UCB""scaffold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.61108412,0.28998622,2,,03/07/2020,,,-1,3,FALSE,169,4,45,8,8,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ace1b61b-2,BAR-COM-ace1b61b,CC(C(N)=O)c1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"R groups ranked by FEP on ""JAG-UCB""scaffold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.891578776,0.406732,3,,03/07/2020,,,-1,3,FALSE,169,4,45,8,8,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ace1b61b-3,BAR-COM-ace1b61b,O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"R groups ranked by FEP on ""JAG-UCB""scaffold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.60911155,0.3773549,3,,03/07/2020,,,-1,3,FALSE,169,4,45,8,8,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BAR-COM-ace1b61b-4,BAR-COM-ace1b61b,CS(=O)(=O)Nc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1,,Bart Lenselink,FALSE,FALSE,FALSE,FALSE,FALSE,"R groups ranked by FEP on ""JAG-UCB""scaffold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.528454264,0.33657756,3,,03/07/2020,,,-1,3,FALSE,169,4,45,8,8,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-16fcdf60-1,JOH-UNI-16fcdf60,O=C(Nc1nnc(C2CC2)s1)[C@@H]1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Lots of ifs I can;t visualise or model structure of this Can the cprop be moved along the ring? Can a S be introduced to make use of the sulphur effect? Might lead to some conformational restriction?. See: A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design. DOI: 10. 1021/jm501853m",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.907923131,0.12405458,0,,03/07/2020,,,-1,3,FALSE,251,1,310,55,55,MANUAL_POSSIBLY,6.543825944,11.39972824,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-1,MIC-UNK-deda7a44,O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions). Designs from the UCB comp chem and med chem team.",,,",x0434",,,,,,3-aminopyridine-like,FALSE,FALSE,3.579841295,0.18611072,1,,03/07/2020,,,-1,3,FALSE,287,9,1507,635,,MANUAL_POSSIBLY,229.1346003,48.64640604,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-2,MIC-UNK-deda7a44,O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.378968616,0.1729686,1,,03/07/2020,,,-1,3,FALSE,287,9,699,91,91,MANUAL_POSSIBLY,20.003,13.2394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-3,MIC-UNK-deda7a44,O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccc(F)cc2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.431350768,0.16976255,1,,03/07/2020,,,-1,3,FALSE,287,9,699,91,91,MANUAL_POSSIBLY,20.003,13.2394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-4,MIC-UNK-deda7a44,O=C(Nc1nncn1C1CC1)[C@]1(CCc2cccc(F)c2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.47353642,0.1722723,1,,03/07/2020,,,-1,3,FALSE,287,9,699,91,91,MANUAL_POSSIBLY,20.003,13.2394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-6,MIC-UNK-deda7a44,O=C(Nc1nnc2n1CCC2)C1CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.110573784,0.20421284,1,,03/07/2020,,,-1,3,FALSE,287,9,699,91,91,MANUAL_POSSIBLY,20.003,13.2394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-7,MIC-UNK-deda7a44,O=C(Nc1nnc2n1CCCC2)C1CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.089038481,0.15789571,1,,03/07/2020,,,-1,3,FALSE,287,9,699,91,91,MANUAL_POSSIBLY,20.003,13.2394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-8,MIC-UNK-deda7a44,O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2CC2CC2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.604894838,0.26493436,2,,03/07/2020,,,-1,3,FALSE,287,9,699,91,91,MANUAL_POSSIBLY,20.003,13.2394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-deda7a44-9,MIC-UNK-deda7a44,CC(C)Cc1ccccc1CC[C@@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Attempt at filling hydrophobic pocket as in LON-WEI-babf2c61 series (fluorophenethyl substituent) and JOR-UNI-2fc98d0b-12 (cyclohexylethyl substituent) building upon JAG-UCB-a3ef7265-20. It is still possible to bind Glu166 like in x0104 or beta-lactams. Maybe cyclopropylamine is not necessary (isoquinoline fits in aminopyridine pocket). Last two molecules attempt to additionally fill the same hydrophobic pocket that is filled by cyclopropyl ring of x0397 Single isomer is drawn but synthesis would be way easier for racemate Appropiate carboxylic acids can be made by quaternary ammonium-catalyzed alkylation of chromane-4-carboxylic acid ester with appropiate alkyl chlorides (PTC conditions)",,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.581682736,0.24270284,2,,03/07/2020,,,-1,3,FALSE,287,9,699,91,91,MANUAL_POSSIBLY,20.003,13.2394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-66a89c65-1,ANT-OPE-66a89c65,CC(C)(C)n1cnnc1NC(=O)[C@@H]1CCOc2ccccc21,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Mess with ring and change cyclopropyl out for different things.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.247802359,0.3274239,2,,03/07/2020,,,-1,3,FALSE,42,2,65,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-66a89c65-2,ANT-OPE-66a89c65,O=C(Nc1nncn1C1COC1)[C@@H]1CCOc2ccccc21,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Mess with ring and change cyclopropyl out for different things.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.289386043,0.20869772,1,,03/07/2020,,,-1,3,FALSE,42,2,65,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3e029fdc-1,PET-UNK-3e029fdc,O=C(Nc1cncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This design is highly conservative in that it is an isosteric modification [nX2->cH] of x10324 and a docking has not provided. Only one of the 2-connected nitrogen atoms of the triazole ring of x10324 appears to accept a hydrogen bond from the protein. The nitrogen atom that does not accept a hydrogen bond in the protein-ligand complex is, therefore, not ‘compensated’ for its ‘lost’ solvation when x10324 binds which imposes an energetic penalty on binding. Replacement of this nitrogen with aromatic CH would be expected to both reduce the desolvation penalty and increase the hydrogen bond basicity of the remaining hydrogen bond acceptor. For modelling, I’ve used the configuration (R) corresponding to the ligand in the x10324 crystal structure for the design although an assay result for the racemate would also provide useful information for decision-making",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.115942912,0.20303862,1,,03/07/2020,,,-1,3,FALSE,620,1,868,138,138,DOCKING,15.90935135,12.67959243,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fcd64629-1,PET-UNK-fcd64629,O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The design exploits the cyclopropyltriazole P1 substituent of x10324. Attempting to use the NH of secondary amides, like the x10324 ligand, as a synthetic handle is likely to ‘flip’ the amide geometry from trans to cis as detailed in these notes (the cyclization locks the amide geometry and prevents it from ‘flipping’): https://doi. org/10. 6084/m9. figshare. 12440486. v1 Cyclization increases the area of contact with the molecular surface of the protein and creates a number of options for access to the active site. Specifically, this scaffold presents vectors for targeting both the catalytic cysteine (e. g. with a warhead such as nitrile) and imidazole. For modelling, I’ve used the configuration (S) that enables the designed ligand to more effectively align with the ligand in the x10324 crystal structure although an assay result for the racemate would also provide useful information for decision making. I’ve uploaded pdb file with the designed structure as it is predicted to bind to the protein in the x10324 crystal structure",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.179298956,0.20583636,1,,06/07/2020,,,-1,3,FALSE,620,1,1049,170,170,MANUAL_POSSIBLY,15.02843137,12.93683333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-67cd1298-1,PET-UNK-67cd1298,N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This design uses the x10324 crystal structure and elaborates the piperidone scaffold of the PET-UNK-fcd64629 design (link: https://postera. ai/covid/submissions/fcd64629-0770-431b-85b8-883f59b970d1) with a nitrile substituent to target the catalytic cysteine. The x10324 crystal structure has been used to set the configurations at C3 (chlorophenyl; S) and C6 (R; cyano) of the piperidone ring and the substituents are cis with respect to each other. A substituent on the carbon next to amide nitrogen in a ring typically adopts an axial orientation. I’ve uploaded a pdb file with the designed structure as it is predicted to bind to the protein in the x10324 crystal structure (although I’ve not attempted to model the covalent bond between sulfur and nitrile carbon),,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.735495265,0.45491746,3,,06/07/2020,,,-1,3,FALSE,620,1,770,121,121,MANUAL,15.37833333,13.41425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-NEW-7f99bfc4-1,MIK-NEW-7f99bfc4,C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1,,Mike Waring,FALSE,FALSE,FALSE,FALSE,FALSE,Analogue of most potent non-covalent hit. Methyl substitution will stabilise the active conformation which has the amide axial. Analysis of the structure shows that the position for methylation is solvent accessible to substitution should be tolerated,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.580467901,0.29262778,1,,06/07/2020,,,-1,3,FALSE,2,1,255,36,36,MANUAL_POSSIBLY,14.71982801,12.5790602,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3fc1724e-1,ALP-POS-3fc1724e,COc1c(Cl)cccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Merging the actives,6.39,5.194499142,x0072,,,,,,quinolones,FALSE,FALSE,2.085432192,0.10677582,1,07/07/2020,07/07/2020,09/07/2020,05/08/2020,3,3,FALSE,893,7,21,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3fc1724e-3,ALP-POS-3fc1724e,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2F)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the actives,,,x0072,,,,,,quinolones,FALSE,FALSE,2.00652182,0.08389219,1,,07/07/2020,,,-1,3,FALSE,893,7,21,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3fc1724e-4,ALP-POS-3fc1724e,COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the actives,,,x0072,,,,,,quinolones,FALSE,FALSE,2.338859372,0.13441367,1,,07/07/2020,,,-1,3,FALSE,893,7,21,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3fc1724e-5,ALP-POS-3fc1724e,Cc1ccncc1NC(=O)C(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the actives,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.536919997,0.20404291,1,,07/07/2020,,,-1,3,FALSE,893,7,21,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3fc1724e-6,ALP-POS-3fc1724e,Cc1ccncc1NC(=O)C(CCc1ccccc1)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the actives,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.353689735,0.20152871,1,,07/07/2020,,,-1,3,FALSE,893,7,21,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3fc1724e-7,ALP-POS-3fc1724e,COc1cc(Cl)cc(C(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the actives,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.846360423,0.16141677,1,,07/07/2020,,,-1,3,FALSE,893,7,21,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3fc1724e-8,ALP-POS-3fc1724e,O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the actives,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,2.777272717,0.26033014,1,,07/07/2020,,,-1,3,FALSE,893,7,21,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-70f7c0f7-1,MAT-UCB-70f7c0f7,O=C(NCCOc1cccc2c1CCCC2)c1cc(=O)[nH]c2ccccc12,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from UCB med-chem and comp-chem team.,,,,,,,,,quinolones,FALSE,FALSE,2.178812038,0.08329323,1,,07/07/2020,,,-1,3,FALSE,8,7,47,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-70f7c0f7-2,MAT-UCB-70f7c0f7,O=C(NCCOc1cccc2c1OCCC2)c1cc(=O)[nH]c2ccccc12,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from UCB med-chem and comp-chem team.,,,,,,,,,quinolones,FALSE,FALSE,2.279540178,0.1369805,1,,07/07/2020,,,-1,3,FALSE,8,7,47,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-70f7c0f7-3,MAT-UCB-70f7c0f7,COc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from UCB med-chem and comp-chem team.,,,,,,,,,quinolones,FALSE,FALSE,2.906194239,0.2628497,1,,07/07/2020,,,-1,3,FALSE,8,7,47,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-70f7c0f7-4,MAT-UCB-70f7c0f7,COc1ccccc1O[C@H]1CC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from UCB med-chem and comp-chem team.,,,,,,,,,quinolones,FALSE,FALSE,2.901165451,0.27583933,1,,07/07/2020,,,-1,3,FALSE,8,7,47,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-70f7c0f7-5,MAT-UCB-70f7c0f7,O=C(Nc1cc(=O)[nH]c2ccccc12)N(CCC1CCCCC1)c1ccccc1,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from UCB med-chem and comp-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.336125374,0.09686141,1,,07/07/2020,,,-1,3,FALSE,8,7,47,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UCB-70f7c0f7-6,MAT-UCB-70f7c0f7,O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21,,Matthew Selby,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from UCB med-chem and comp-chem team. Isoquinoline replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.950156625,0.12416379,0,,07/07/2020,,,-1,3,FALSE,8,7,155,62,62,MANUAL_POSSIBLY,19.2352459,21.67554262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-b1b30a00-1,ADA-UCB-b1b30a00,Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21,,Adam UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,quinolones,FALSE,FALSE,2.189004883,0.14697957,1,,07/07/2020,,,-1,3,FALSE,10,7,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-b1b30a00-2,ADA-UCB-b1b30a00,COc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12,,Adam UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,quinolones,FALSE,FALSE,2.909213582,0.24259707,1,,07/07/2020,,,-1,3,FALSE,10,7,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-b1b30a00-3,ADA-UCB-b1b30a00,O=C(Cc1cncnc1)Nc1cccc([C@H]2NCCNC2=O)c1,,Adam UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.967016667,0.16727428,1,,07/07/2020,,,-1,3,FALSE,10,7,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-b1b30a00-4,ADA-UCB-b1b30a00,O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nncn1C1CC1,,Adam UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.911724984,0.22026038,1,,07/07/2020,,,-1,3,FALSE,10,7,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-b1b30a00-6,ADA-UCB-b1b30a00,O=C(Nc1nnc2[nH]cccc1-2)[C@@H]1CCOc2ccc(Cl)cc21,,Adam UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.236287161,0.15961282,1,,07/07/2020,,,-1,3,FALSE,10,7,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-b1b30a00-8,ADA-UCB-b1b30a00,O=C(Nc1cnc2[nH]cccc1-2)[C@@H]1CCOc2ccc(Cl)cc21,,Adam UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.036038711,0.15857479,1,,07/07/2020,,,-1,3,FALSE,10,7,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-b1b30a00-9,ADA-UCB-b1b30a00,Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21,,Adam UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,,FALSE,FALSE,2.645142027,0.16181357,1,,07/07/2020,,,-1,3,FALSE,10,7,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-38f570bb-1,VLA-UCB-38f570bb,O=C(CCc1cc(=O)[nH]c2ccccc12)Nc1ncnc2[nH]cnc12,,Vlad UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp chem and med chem team.,,,,,,,,,,FALSE,FALSE,2.546469361,0.16709194,1,,07/07/2020,,,-1,3,FALSE,1,1,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-9ef021e0-1,MAR-UCB-9ef021e0,O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(=O)[nH]c21,,Mark UCB,FALSE,FALSE,FALSE,FALSE,FALSE,Designs from the UCB comp-chem and med-chem team.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29286221,0.33064735,3,,07/07/2020,,,-1,3,FALSE,1,1,51,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-1,COM-UCB-8c7d23dc,O=C(COc1ccccc1F)Nc1ncnc2[nH]cnc12,,Comp Chem Team,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.334932649,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-2,COM-UCB-8c7d23dc,O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc2c(c1)C(=O)NC2=O,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.138978658,0.08776227,1,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-3,COM-UCB-8c7d23dc,O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1ccc2c(c1)C(=O)NC2=O,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.296900045,0.08781354,1,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-4,COM-UCB-8c7d23dc,O=C(CC1NC(=O)c2ccccc21)Nc1ccc(-c2cn3c(n2)CCCC3)cc1,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.930978128,0.15449463,1,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-5,COM-UCB-8c7d23dc,O=C(CC1NC(=O)c2ccccc21)Nc1cccc(-c2cn3c(n2)CCCC3)c1,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.972519848,0.154623,1,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-6,COM-UCB-8c7d23dc,O=C1C(Nc2ncnc3[nH]cnc23)CCN1Cc1ccccc1,,Comp Chem Team,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.977593749,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-7,COM-UCB-8c7d23dc,Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21,,Comp Chem Team,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra. Molecules selected using computational chemistry approaches.",,,,,,,,,Ugi,FALSE,FALSE,2.611173411,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,351,144,144,MANUAL_POSSIBLY,50.86444444,25.36271944,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-8,COM-UCB-8c7d23dc,O=C(Nc1cccc2ncccc12)c1c[nH]c2ncncc12,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.245925251,0.05441985,0,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-9,COM-UCB-8c7d23dc,c1ccc(COc2ccc(-c3noc(-c4ncnc5[nH]ccc45)n3)cc2)cc1,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.306624578,0.05358566,0,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-10,COM-UCB-8c7d23dc,O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C#CC2CC2)cc1,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.936305483,0.154436,1,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-11,COM-UCB-8c7d23dc,O=C1NC(CC(=O)N2CC3(CC(OCc4ccccc4)C3)C2)c2ccccc21,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,3.488532917,0.15480581,1,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-12,COM-UCB-8c7d23dc,Cc1[nH]c2ncnc(NC(=O)c3cc4ccccc4c(=O)o3)c2c1C,,Comp Chem Team,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.593133143,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-13,COM-UCB-8c7d23dc,O=C1CCCCC(C(=O)Nc2ccc(-c3nc[nH]n3)cc2F)N1,,Comp Chem Team,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,Ugi,FALSE,FALSE,3.262142145,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-14,COM-UCB-8c7d23dc,O=C1CCCN1Cc1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.491054616,0.25446817,2,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-15,COM-UCB-8c7d23dc,O=C(Nc1c[nH]nc1-c1ccccn1)c1cccc2nccn12,,Comp Chem Team,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.805945429,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-16,COM-UCB-8c7d23dc,Cc1[nH]c2ncnc(NC(=O)C3CCN(c4ccc(Cl)cn4)CC3)c2c1C,,Comp Chem Team,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.582399289,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-17,COM-UCB-8c7d23dc,O=C(CC1NC(=O)c2ccccc21)NC1CCc2nc(C3CCCCC3)[nH]c2C1,,Comp Chem Team,FALSE,FALSE,FALSE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,3.566585935,0.19609958,1,,07/07/2020,,,-1,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-8c7d23dc-18,COM-UCB-8c7d23dc,Cc1[nH]c2ncnc(NC(=O)c3cccc4c3oc(=O)n4C)c2c1C,,Comp Chem Team,FALSE,TRUE,TRUE,FALSE,FALSE,"Designs of the UCB comp-chem team using the Fragment MD approach developed at UCB. submitted by Matt, PostEra",,,,,,,,,,FALSE,FALSE,2.821483104,0,0,,07/07/2020,09/07/2020,14/07/2020,3,3,FALSE,18,19,110,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-7b52af4b-1,ANT-OPE-7b52af4b,O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Ring swap.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.011928532,0.12230405,0,,07/07/2020,,,-1,3,FALSE,42,1,12,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-47403a7c-1,JAG-UCB-47403a7c,Cc1nnc(NC(=O)C2COc3ccc(Cl)cc32)n1C1CC1,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,Racemate that was shipped to us of original enantiopure design JAG-UCB-c61058a9-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.159979778,0.12354162,0,,07/07/2020,,08/07/2020,3,3,FALSE,148,1,84,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-1,MHE-FAS-63bfa48b,CN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCCC3,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.792237699,0.48023176,4,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-2,MHE-FAS-63bfa48b,C/C=C(\C)c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.954244942,0.5617123,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-3,MHE-FAS-63bfa48b,C=C(C)c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.859030606,0.56795275,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-4,MHE-FAS-63bfa48b,CC(C)=C(C)c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.913185372,0.5680976,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-5,MHE-FAS-63bfa48b,C/C=C/c1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.982609727,0.52542275,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-6,MHE-FAS-63bfa48b,Cc1oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c(=O)c1C(C)C,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.794140496,0.56370413,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-7,MHE-FAS-63bfa48b,CCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.701140025,0.5625135,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-8,MHE-FAS-63bfa48b,Cc1oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c(=O)c1C,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.645914339,0.6731457,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-9,MHE-FAS-63bfa48b,C=C(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.863675712,0.47982955,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-10,MHE-FAS-63bfa48b,C/C=C1\CCc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,3.125057119,0.59846246,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-11,MHE-FAS-63bfa48b,C/C=C(\C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.965994342,0.47601336,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-12,MHE-FAS-63bfa48b,C=C1CCc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,3.081039905,0.6130497,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-13,MHE-FAS-63bfa48b,CCCc1c(C)oc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.715123669,0.5261693,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-14,MHE-FAS-63bfa48b,C/C=C/c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.901416696,0.41350248,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-15,MHE-FAS-63bfa48b,C/C=C1\C=Cc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,3.270950784,0.9881461,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-16,MHE-FAS-63bfa48b,CC(C)c1coc2cc(OC(N)=O)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.810513291,0.48128596,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-17,MHE-FAS-63bfa48b,CCN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCC3,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.864241895,0.46749094,4,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-18,MHE-FAS-63bfa48b,CN(C)C(=O)c1cc(OC(N)=O)cc2oc3c(c(=O)c12)CCC3,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.805458454,0.46766707,4,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-19,MHE-FAS-63bfa48b,CCc1c(C)oc2cc(OC(=O)NC)cc(C(=O)N(C)C)c2c1=O,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,2.703239775,0.56061155,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MHE-FAS-63bfa48b-20,MHE-FAS-63bfa48b,CC1=CCc2oc3cc(OC(N)=O)cc(C(=O)N(C)C)c3c(=O)c21,,Mher FAST,FALSE,FALSE,FALSE,FALSE,FALSE,by AI.,,,,,,,,,,FALSE,FALSE,3.140874461,0.7457408,,,07/07/2020,,,-1,3,FALSE,20,20,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c9973a83-1,MAT-POS-c9973a83,COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,TRY-UNI-2eddb1ff-7 where the beta-lactam is replaced with just a methoxy.,36.8,4.434152181,,x11271,x11271,x11271,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,1.975627609,0,0,08/07/2020,08/07/2020,09/07/2020,29/07/2020,3,3,FALSE,862,1,75,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-6c3d76b3-1,MAT-POS-6c3d76b3,COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,AGN-NEW-891393a6-1 with a methyl in the position matching that of initial amino-pyridine hits. Adding a methyl to the pyridine of AGN-NEW-891393a6-1 to match what seems to be the potent pyridine motif in TRY-UNI-714a760b-6. This small SAR should give insight to if this phenylester is actually binding by recognition,,,,,,,,,,FALSE,FALSE,2.125237773,0.086875334,1,,08/07/2020,09/07/2020,,-1,3,FALSE,862,2,643,267,267,MANUAL_POSSIBLY,91.17224,30.68962,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a30bcdb4-1,ALP-POS-a30bcdb4,O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging TRY-UNI-2eddb1ff-7 with JAN-GHE-5a013bed-2.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.01609992,0.26194358,3,,08/07/2020,,,-1,3,FALSE,893,2,53,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a30bcdb4-2,ALP-POS-a30bcdb4,O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging TRY-UNI-2eddb1ff-7 with JAN-GHE-5a013bed-2.,,,x0072,,,,,,3-aminopyridine-like,FALSE,FALSE,3.403876142,0.38555855,4,,08/07/2020,,,-1,3,FALSE,893,2,53,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c478e61b-1,MAT-POS-c478e61b,O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Merging TRY-UNI-2eddb1ff-7 with JAN-GHE-5a013bed-2. Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,82.1,4.085656843,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.158677883,0,0,09/07/2020,09/07/2020,09/07/2020,05/08/2020,3,3,FALSE,862,3,287,119,119,MANUAL_POSSIBLY,38.68571429,24.13580714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c478e61b-2,MAT-POS-c478e61b,O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nn3cnc4ccccc43)c2)N1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Merging TRY-UNI-2eddb1ff-7 with JAN-GHE-5a013bed-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.525924337,0.28282878,1,,09/07/2020,09/07/2020,,-1,3,FALSE,862,3,53,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-74b8b0cb-1,JAN-GHE-74b8b0cb,O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc4c3=O)c2)N1,,Jan Hullaert,FALSE,TRUE,TRUE,TRUE,FALSE,Merging TRY-UNI-2eddb1ff-7 with JAN-GHE-5a013bed-3 inspired by MAT-POS-c478e61b.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.139858814,0,0,09/07/2020,09/07/2020,09/07/2020,05/08/2020,3,3,FALSE,140,2,82,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAN-GHE-74b8b0cb-2,JAN-GHE-74b8b0cb,CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Jan Hullaert,FALSE,FALSE,FALSE,FALSE,FALSE,Merging TRY-UNI-2eddb1ff-7 with JAN-GHE-5a013bed-3 inspired by MAT-POS-c478e61b.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.59015117,0.27342483,1,,09/07/2020,,,-1,3,FALSE,140,2,82,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4ce148f7-1,MIC-UNK-4ce148f7,O=C(Nc1nncn1C1CC1)[C@]1(CC2CCCCC2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Revised MIC-UNK-deda7a44 - linker might be too long there. Improvements in aminotriazole part will make these designs obsolete Synthesis would be easier as benzyl halides are pretty reactive,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.571538322,0.20731275,1,,09/07/2020,,,-1,3,FALSE,287,4,191,28,28,MANUAL,15.15885057,11.91344253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4ce148f7-2,MIC-UNK-4ce148f7,O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccccc2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Revised MIC-UNK-deda7a44 - linker might be too long there. Improvements in aminotriazole part will make these designs obsolete Synthesis would be easier as benzyl halides are pretty reactive,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.360013597,0.1844648,1,,09/07/2020,,,-1,3,FALSE,287,4,191,28,28,MANUAL,15.15885057,11.91344253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4ce148f7-3,MIC-UNK-4ce148f7,O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Revised MIC-UNK-deda7a44 - linker might be too long there. Improvements in aminotriazole part will make these designs obsolete Synthesis would be easier as benzyl halides are pretty reactive,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.412636495,0.16708016,1,,09/07/2020,,,-1,3,FALSE,287,4,191,28,28,MANUAL,15.15885057,11.91344253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4ce148f7-4,MIC-UNK-4ce148f7,O=C(Nc1nncn1C1CC1)[C@]1(Cc2cccc(F)c2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Revised MIC-UNK-deda7a44 - linker might be too long there. Improvements in aminotriazole part will make these designs obsolete Synthesis would be easier as benzyl halides are pretty reactive,,,x0434,,,,,,3-aminopyridine-like,FALSE,FALSE,3.455902506,0.20626086,1,,09/07/2020,,,-1,3,FALSE,287,4,191,28,28,MANUAL,15.15885057,11.91344253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-1,LOR-NOR-30067bb9,O=C1Nc2cc(N3CCCC3)ccc2C1=O,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,2.123919378,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-2,LOR-NOR-30067bb9,Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1,CC1=CC(COC(=O)C2=C3NC(=O)C(O)C3=CC=C2)=CC=C1,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,TRUE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,x11208,x11208,,Isatin,,Isatins,FALSE,FALSE,2.187223605,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-3,LOR-NOR-30067bb9,O=C1C(=O)N(CCCOc2ccc(Cl)cc2)c2ccccc21,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,1.818431049,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-4,LOR-NOR-30067bb9,COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,2.166960703,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-5,LOR-NOR-30067bb9,Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,1.991997303,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-6,LOR-NOR-30067bb9,CCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)ccc21,CCOC1=C(CN2C(=O)C(O)C3=C2C=CC(Br)=C3)C=CC=C1,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,TRUE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,x11258,x11258,,Isatin,,Isatins,FALSE,FALSE,1.996988618,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-7,LOR-NOR-30067bb9,COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC,COC1=C(OC)C=C(CN2C(=O)C(O)C3=C2C(C)=CC(Br)=C3)C=C1,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,TRUE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,x11254,x11254,,Isatin,,Isatins,FALSE,FALSE,2.157188049,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-8,LOR-NOR-30067bb9,Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Ugi,FALSE,FALSE,1.788963556,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-9,LOR-NOR-30067bb9,CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Ugi,FALSE,FALSE,2.149629346,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-10,LOR-NOR-30067bb9,N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,2.367322601,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-11,LOR-NOR-30067bb9,N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,2.234809722,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-12,LOR-NOR-30067bb9,CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Ugi,FALSE,FALSE,2.328999975,0.10892971,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-13,LOR-NOR-30067bb9,O=C1Nc2ccc(OCCF)cc2C1=O,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,2.367634218,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-14,LOR-NOR-30067bb9,COc1ccc2c(c1F)C(=O)C(=O)N2,,Lori Ferrins,FALSE,FALSE,FALSE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,2.37452431,0.10030272,1,,09/07/2020,,,-1,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-15,LOR-NOR-30067bb9,COC(=O)c1cc(Br)cc2c1NC(=O)C2=O,COC(=O)C1=C2NC(=O)C(O)C2=CC(Br)=C1,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,TRUE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,x11204,x11204,,Isatin,,Isatins,FALSE,FALSE,2.512211803,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-16,LOR-NOR-30067bb9,N#CCCCOC(=O)c1cccc2c1NC(=O)C2=O,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Isatins,FALSE,FALSE,2.533080003,0.0910059,1,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-17,LOR-NOR-30067bb9,Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,,,,,,Ugi,FALSE,FALSE,1.895361648,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-30067bb9-18,LOR-NOR-30067bb9,O=C1C(=O)N(Cc2ncon2)c2ccc(Br)cc21,OC1C(=O)N(CC2=NOC=N2)C2=C1C=C(Br)C=C2,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,TRUE,"These compounds have been chosen to further explore the SAR around our previous submission: LOR-NEU-c8f11034. These have been chosen with an eye to reducing the lipophilicity and altering the electronics of the isatin scaffold Z444349834=NEU-0006847=AA-001 Z358393210=NEU-0006848=AA-001 Z111715598=NEU-0006849=AA-001 Z111479636=NEU-0006850=AA-001 Z1763358916=NEU-0006851=AA-001 Z1776036453=NEU-0006852=AA-001 Z111479666=NEU-0006853=AA-001 Z27790585=NEU-0006854=AA-001 Z85305142=NEU-0006855=AA-001 Z229622108=NEU-0006856=AA-001 Z229622170=NEU-0006857=AA-001 Z229619010=NEU-0006858=AA-001 Z3025441400=NEU-0006859=AA-001 Z1551924411=NEU-0006860=AA-001 Z2733715421=NEU-0006861=AA-001 Z358392728=NEU-0006862=AA-001 Z27072616=NEU-0006863=AA-001 Z992717312=NEU-0006864=AA-001 These compounds are commercially available from Enamine and have been ordered for testing",,,,x11212,x11212,,Isatin,7JR4,Isatins,FALSE,FALSE,2.629145743,0,0,,09/07/2020,,21/07/2020,3,3,FALSE,34,18,876,101,101,MANUAL_POSSIBLY,22.51550725,19.30187101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-42806bd5-1,MIC-UNK-42806bd5,O=C(Cc1cccc(Cl)c1)NC1CCNC1=O,,Michal K,FALSE,TRUE,FALSE,FALSE,FALSE,"Butyrolactone unit appears in several literature compounds (and it appears to bind to aminopyridine/aminotriazole pocket), so maybe it's worth giving it a shot?. Aminopyridine series, merging with the P1 lactam in peptidomimetics",,,,,,,,,Ugi,FALSE,FALSE,2.519369653,0.123050645,0,,09/07/2020,28/07/2020,,-1,3,FALSE,287,8,471,190,190,MANUAL_POSSIBLY,69.12083333,27.63386667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-42806bd5-2,MIC-UNK-42806bd5,O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,"Butyrolactone unit appears in several literature compounds (and it appears to bind to aminopyridine/aminotriazole pocket), so maybe it's worth giving it a shot?. Aminopyridine series, merging with the P1 lactam in peptidomimetics. Optimisation of P1, investigating whether an heteroaromatic system is necessary",100,4,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.590694653,0,0,10/07/2020,10/07/2020,28/07/2020,01/09/2020,4,3,FALSE,287,8,637,259,259,MANUAL_POSSIBLY,95.35383142,31.04114215,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-42806bd5-3,MIC-UNK-42806bd5,O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,"Butyrolactone unit appears in several literature compounds (and it appears to bind to aminopyridine/aminotriazole pocket), so maybe it's worth giving it a shot?. Optimisation of P1, investigating whether an heteroaromatic system is necessary",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.295563039,0,0,10/07/2020,10/07/2020,16/11/2020,21/12/2020,5,3,FALSE,287,8,495,201,201,MANUAL_POSSIBLY,73.30349754,28.01741823,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-42806bd5-4,MIC-UNK-42806bd5,O=C1NCCC1NC(=O)C1CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Butyrolactone unit appears in several literature compounds (and it appears to bind to aminopyridine/aminotriazole pocket), so maybe it's worth giving it a shot?.",,,,,,,,,Ugi,FALSE,FALSE,3.236612431,0.16470277,0,,10/07/2020,,,-1,3,FALSE,287,8,163,25,25,MANUAL_POSSIBLY,15.33564103,8.962320513,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-1,JAR-IMP-dd656357,CC1=CC=C(C(=O)N[C@H](CN2N=CC(O)C2=O)c2cc(O)on2)C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,4.804750638,0.9583762,,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-2,JAR-IMP-dd656357,C[C@@H](NC(=O)CO)[C@H](CCC(=O)O)NC(=O)c1c2cccc1-2,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,3.270011248,0.43230873,3,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-3,JAR-IMP-dd656357,O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CCC(Cl)=C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,5.215470741,1,,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-4,JAR-IMP-dd656357,O=C(N[C@H](CN1N=CC(O)C1=O)c1cc(O)on1)c1ccccc1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,4.016456125,0.7538637,,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-5,JAR-IMP-dd656357,Cc1ccc(C(=O)O[C@H](CN2N=CC(O)C2=O)C2=CNOC2)s1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,4.739359025,1,,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-6,JAR-IMP-dd656357,O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CC=C(Cl)C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,5.157787664,1,,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-7,JAR-IMP-dd656357,O=C(N[C@@H](CCC(F)F)CN1N=CC(O)C1=O)C1=CC=CSC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,4.837071366,0.9723177,,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-8,JAR-IMP-dd656357,CC1=CC=C(C(=O)N[C@H](CN2N=CC(O)C2=O)c2ccoc2)C1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,4.465203049,0.57082117,5,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-IMP-dd656357-9,JAR-IMP-dd656357,NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1,,Jarvist Moore Frost,FALSE,FALSE,FALSE,FALSE,FALSE,"These structures were generated automatically using a Graph-Based Genetic-Algorithm (GA), which attempted to build mimic molecules of a reference structure. The reference structure was the Transition State structure of the L-Q-S peptides identified by Ramos-Guzmán et al. [1]. This structure was kindly supplied in personal correspondence with Iñaki Tuñón. The generative part of the method is based on Jan Jensen’s python GB-GA (https://github. com/jensengroup/GB-GA), but with a custom similarly metric that provides a smooth continuous scoring including chemical specificity between 3D structures. The metric additionally included a score of vdW dispersion chemical specificity (scored at the best electrostatic match), where these multiple objectives were scalarised by taking a weighted geometric mean (electrostatic^0. 8 * dispersion^0. 2). This generation of the code continuously updated a central file with the elite structures so far found, used to start each GA run. This enables a massively parallel run. The number of conformers checked with each scoring was reduced to 4, which appears to protect against 'lucky' matches of large aliphatic chains with heteroatoms. Initial GA runs had a small populations (100) and a medium number of generations (25) to try and evolve a broad range of high scoring structures (avoiding evolutionary niching). This generated ~100k high scoring compounds. GA runs with a larger population (500) and very few generations were then used to combine and refine this broad population. For this refinement stage, the individual proposed molecules were put through a RDKIT 'problematic group' filter, and the number of matches here used to attenuate the score as exp(-n_matches). This appears to have the effect of suppressing overly complex heterocycles, weird heteroatom substitutions, and limits molecular weight, while retaining ergodicity of the Monte-Carlo algorithm. No analysis of stability was made, or inspection by a trained chemist. The algorithm independent refinds the same structures with slight variations. 'Data Warrior' was used to cluster the top 1000 scoring molecules by molecular similarity, and a high scoring representative of each structure was chosen for submission. This work was done in collaboration with Kuano Ltd, and used computer time on the Imperial College Research Computing Service, DOI: https://doi. org/10. 14469/hpc/2232. [1] Ramos-Guzmán, C. A. , Ruiz-Pernía, J. J. , Tuñón, I. (2020). Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale DFT/MM Methods. https://doi. org/10. 26434/chemrxiv. 12501734. v1.",,,,,,,,,,FALSE,FALSE,4.306070063,0.75200135,5,,10/07/2020,,,-1,3,FALSE,50,9,2611,391,391,DOCKING,12.46593438,11.53640749,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAM-UNK-f7c77a48-1,NAM-UNK-f7c77a48,NCCNC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N,,Namso Redne,FALSE,FALSE,FALSE,FALSE,FALSE,"MD/RR, good bioavailability respectively synthetic accessibility",,,,,,,,,,FALSE,FALSE,2.431155224,0.13424027,1,,10/07/2020,,,-1,3,FALSE,4,4,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAM-UNK-f7c77a48-2,NAM-UNK-f7c77a48,CC[C@H]1CC=C([C@@H](O)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)C(=O)C1,,Namso Redne,FALSE,FALSE,FALSE,FALSE,FALSE,"MD/RR, good bioavailability respectively synthetic accessibility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.811939896,0.532795,4,,10/07/2020,,,-1,3,FALSE,4,4,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAM-UNK-f7c77a48-3,NAM-UNK-f7c77a48,O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C1,,Namso Redne,FALSE,FALSE,FALSE,FALSE,FALSE,"MD/RR, good bioavailability respectively synthetic accessibility",,,,,,,,,,FALSE,FALSE,1.809441671,0.05377412,0,,10/07/2020,,,-1,3,FALSE,4,4,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAM-UNK-f7c77a48-4,NAM-UNK-f7c77a48,O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2,,Namso Redne,FALSE,FALSE,FALSE,FALSE,FALSE,"MD/RR, good bioavailability respectively synthetic accessibility",,,,,,,,,,FALSE,FALSE,3.508456367,0.16354528,0,,10/07/2020,,,-1,3,FALSE,4,4,66,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4c7b8ba7-1,MIC-UNK-4c7b8ba7,O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,As in MIC-UNK-42806bd5 but with lactam that can be made from ornithine (possibly easier synthesis).,99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.471528452,0,0,11/07/2020,11/07/2020,28/07/2020,01/09/2020,4,3,FALSE,287,2,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4c7b8ba7-2,MIC-UNK-4c7b8ba7,O=C1NCCCC1NC(=O)C1CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,As in MIC-UNK-42806bd5 but with lactam that can be made from ornithine (possibly easier synthesis).,,,,,,,,,Ugi,FALSE,FALSE,3.181545358,0.16478017,0,,11/07/2020,,,-1,3,FALSE,287,2,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-fc94cdb5-1,MIC-UNK-fc94cdb5,O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,"Same as MIC-UNK-42806bd5, should have post these four in single submission.",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.526528035,0,0,11/07/2020,11/07/2020,28/07/2020,01/09/2020,4,3,FALSE,287,2,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-fc94cdb5-2,MIC-UNK-fc94cdb5,O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)C(=O)N1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same as MIC-UNK-42806bd5, should have post these four in single submission.",,,,,,,,,Ugi,FALSE,FALSE,3.234646453,0.16492523,0,,12/07/2020,,,-1,3,FALSE,287,2,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-1,ALP-POS-ddb41b15,Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ligand-based ML (Model from Aaron Morris).,15.8,4.801342913,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.967028802,0.15762374,1,13/07/2020,13/07/2020,12/07/2020,06/10/2020,4,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-2,ALP-POS-ddb41b15,Cc1ccncc1NC(=O)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ligand-based ML (Model from Aaron Morris).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.546643214,0.09527469,1,,13/07/2020,12/07/2020,,-1,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-3,ALP-POS-ddb41b15,CN(C)c1cncc(CN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ligand-based ML (Model from Aaron Morris).,57.7,4.238824187,,,,,,,quinolones,FALSE,FALSE,2.500458424,0.16025932,2,13/07/2020,13/07/2020,12/07/2020,17/11/2020,4,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-4,ALP-POS-ddb41b15,COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3ccccc23)c2cccc(Cl)c2)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ligand-based ML (Model from Aaron Morris).,4.07,5.390405591,,,,,,,quinolones,FALSE,FALSE,2.22941952,0.14129491,1,13/07/2020,13/07/2020,12/07/2020,12/08/2020,3,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-5,ALP-POS-ddb41b15,O=C(Nc1cccnc1)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(-c2ccccc2)c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ligand-based ML (Model from Aaron Morris).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.001126009,0.239851,2,,13/07/2020,12/07/2020,,-1,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-6,ALP-POS-ddb41b15,O=C(Nc1cncc2ccccc12)Oc1cccc(Cl)c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ligand-based ML (Model from Aaron Morris).,,,,,,,,,,FALSE,FALSE,2.008292801,0.08914736,1,,13/07/2020,12/07/2020,,-1,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-7,ALP-POS-ddb41b15,O=C(Nc1cnccc1-c1ccccc1)Oc1cccc(Cl)c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ligand-based ML (Model from Aaron Morris).,,,,,,,,,,FALSE,FALSE,1.946327603,0.09012816,1,,13/07/2020,12/07/2020,,-1,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-8,ALP-POS-ddb41b15,Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ligand-based ML (Model from Aaron Morris).,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.800889851,0.24932937,1,13/07/2020,13/07/2020,12/07/2020,15/09/2020,4,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-9,ALP-POS-ddb41b15,COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ligand-based ML (Model from Aaron Morris).,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.590465795,0.23437133,2,13/07/2020,13/07/2020,12/07/2020,19/08/2020,3,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ddb41b15-10,ALP-POS-ddb41b15,Cc1ccncc1NC(=O)N(C(=O)c1cc(=O)[nH]c2ccccc12)c1cc(Cl)cc(N(C)C)c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ligand-based ML (Model from Aaron Morris).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.787300445,0.21932559,2,,13/07/2020,12/07/2020,,-1,3,FALSE,893,10,44,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2e73223c-1,WIL-UNI-2e73223c,CCC(C)(C)CCN(C(=O)Cn1nnc2ccccc21)C(c1ccccc1)c1nnn[nH]1,,William Mccorkindale,TRUE,TRUE,FALSE,FALSE,FALSE,Siamese GCNNs,,,,,,,,,,FALSE,FALSE,3.439900265,0.23038611,2,,13/07/2020,12/07/2020,,-1,3,FALSE,104,4,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2e73223c-2,WIL-UNI-2e73223c,CCC(C)(C)CCN(C(=O)Cn1nnc2ccccc21)c1ccc(Oc2nnn[nH]2)cc1,,William Mccorkindale,TRUE,TRUE,FALSE,FALSE,FALSE,Siamese GCNNs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.03239803,0.16133612,2,,13/07/2020,12/07/2020,,-1,3,FALSE,104,4,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2e73223c-3,WIL-UNI-2e73223c,CCC(C)(C)CCN(C(=O)Cn1nnc2ccccc21)C(c1ccccc1)c1cncnc1,,William Mccorkindale,TRUE,TRUE,FALSE,FALSE,FALSE,Siamese GCNNs,,,,,,,,,,FALSE,FALSE,3.265803711,0.23050617,2,,13/07/2020,12/07/2020,,-1,3,FALSE,104,4,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2e73223c-4,WIL-UNI-2e73223c,Cc1ccncc1OCCNC(=O)C(C)(C)c1cccc(Cl)c1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Siamese GCNNs,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.341045542,0.10667588,1,13/07/2020,13/07/2020,12/07/2020,05/08/2020,3,3,FALSE,104,4,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-05819dc4-1,ALP-POS-05819dc4,COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Merging quinolone with chlorobenzene,99.5,4.002176919,,,,,,,quinolones,FALSE,FALSE,1.998356724,0.08327938,1,13/07/2020,13/07/2020,19/07/2020,12/08/2020,3,3,FALSE,893,1,38,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3d050446-1,MAT-POS-3d050446,CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Intermediate isolated along the way to LON-WEI-adc59df6-78 (https://covid. postera. ai/covid/submissions/adc59df6-a3dd-4d89-ae76-550f19fbfbe3/78).,,,,,,,,,,FALSE,FALSE,2.81986112,0.20097087,1,,13/07/2020,,,-1,3,FALSE,862,1,146,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c0143b99-1,MAT-POS-c0143b99,C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C,CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c1cccnc1,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Merge of LON-WEI-adc59df6-47 and TRY-UNI-714A760B-6. Looking at the structures it looks like this merge should be amenable,,,,x10082,x10082,,Ugi,,Ugi,FALSE,FALSE,2.984643868,0,0,,13/07/2020,30/07/2020,19/08/2020,3,3,FALSE,862,1,124,17,17,MANUAL,4.680909091,12.0771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-59e2c5d7-1,MAT-POS-59e2c5d7,CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,bound fragment that did not have a CID.,,,,,,,,,Ugi,FALSE,FALSE,3.551977933,0.22566548,1,,13/07/2020,,,-1,3,FALSE,862,1,41,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0e996074-1,EDJ-MED-0e996074,O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Racemate of EDJ-MED-2c295496-1, which was made be Enamine based on the design of the single enantiomer. The enantiomer will be isolated if the racemate's results are of significant interest",,,,x11159,x11159,x11159,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.10475224,0,0,,13/07/2020,,14/07/2020,3,3,FALSE,770,1,191,30,30,MANUAL_POSSIBLY,15.56208333,11.37385417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-591f77bd-1,JOH-UNI-591f77bd,COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C/C(=O)O)C1,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,JOH-UNI-a5c0a47e-3 was the original design. This cis/trans isomer was the actual compound shipped to us.,,,,,,,,,,FALSE,FALSE,3.514694477,0,0,,13/07/2020,,14/07/2020,3,3,FALSE,251,1,106,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAN-UNK-0373ceaf-1,TAN-UNK-0373ceaf,COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1,,Tanush Goel,FALSE,FALSE,FALSE,FALSE,FALSE,I used machine learning to generate the compound based on existing inhibitors for the SARS coronavirus 3C-like proteinase. A large mass of compounds was generated and this compound happened to have the best predicted binding affinity to the protein by far,,,,,,,,,,FALSE,FALSE,2.318212234,0.16348377,2,,15/07/2020,,,-1,3,FALSE,1,1,257,41,41,MANUAL_POSSIBLY,13.16139535,10.21103953,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-136e7878-1,MAT-POS-136e7878,Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cccc(Cl)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,adding methyl on pyridine to pick up the extra potency we observe from this addition with TRY-UNI-714a760b-6. Also adding methoxy to match the potent chlorobenzene in AGN-NEW-891393a6-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.33671072,0.13319576,1,,15/07/2020,,,-1,3,FALSE,862,2,188,27,27,MANUAL_POSSIBLY,9.112272727,12.74639205,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-136e7878-2,MAT-POS-136e7878,COc1cc(Cl)cc(N(CCC2CCCCC2)C(=O)Nc2cnccc2C)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,adding methyl on pyridine to pick up the extra potency we observe from this addition with TRY-UNI-714a760b-6. Also adding methoxy to match the potent chlorobenzene in AGN-NEW-891393a6-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.471536391,0.13372605,1,,15/07/2020,,,-1,3,FALSE,862,2,188,27,27,MANUAL_POSSIBLY,9.112272727,12.74639205,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-1,MAT-POS-06036648,CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.315660288,0.084211215,1,,15/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-2,MAT-POS-06036648,COc1cc(Cl)cc(N(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.45151699,0.12973417,1,,15/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-3,MAT-POS-06036648,CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.294362649,0.08535225,1,,15/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-4,MAT-POS-06036648,CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.430800293,0.08766469,1,,15/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-5,MAT-POS-06036648,CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",5.34,5.272458743,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.303860536,0.08630424,1,16/07/2020,16/07/2020,29/09/2020,04/11/2020,4,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-6,MAT-POS-06036648,CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.439881725,0.1310241,1,,16/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-7,MAT-POS-06036648,CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.500192995,0.1655575,1,,16/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-8,MAT-POS-06036648,CNc1ccc(N(C(=O)Nn2cnc3ccccc32)c2cccc(Cl)c2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.493653699,0.13624938,1,,16/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-06036648-9,MAT-POS-06036648,COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Replacing thiophene on the benzotriazole hits compounds in while exploring the chlorobenzene that makes TRY-UNI-714a760b-6 potent, as well as adding the methoxy as in AGN-NEW-891393a6-1. Could also add a beta lactam. Also exploring replacing benzotriazole with substructures from potent hits JAN-GHE-5a013bed-3 and JAN-GHE-5a013bed-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.953699181,0.05302713,0,,16/07/2020,,,-1,3,FALSE,862,9,339,43,43,MANUAL_POSSIBLY,9.546153846,13.08726154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-af71705c-1,MAT-POS-af71705c,Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Enamine in-stock analogs of quinolone hits in Weizmann HTS.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.083554126,0,0,,17/07/2020,,21/07/2020,3,3,FALSE,862,2,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-af71705c-2,MAT-POS-af71705c,CC(C)Cn1cc(NC(=O)NC2=NN(c3ccccc3)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Enamine in-stock analogs of quinolone hits in Weizmann HTS.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.650594426,0.5181113,,,17/07/2020,,21/07/2020,3,3,FALSE,862,2,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-2e27a2e5-1,LON-WEI-2e27a2e5,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi follow-up designs from the London lab.,,,,,,,,,Ugi,FALSE,FALSE,2.936572983,0.1940375,1,,18/07/2020,,12/08/2020,3,3,FALSE,491,2,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-2e27a2e5-2,LON-WEI-2e27a2e5,CC(C)(C)c1ccc(N(C(=O)c2cccnc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi follow-up designs from the London lab.,,,,,,,,,Ugi,FALSE,FALSE,2.92363391,0,0,,18/07/2020,,29/07/2020,3,3,FALSE,491,2,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3b848b35-1,ALP-POS-3b848b35,COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Elaboration on ADA-UCB-6c2cb422-1. Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders. Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.03635306,0.054090165,0,,18/07/2020,,,-1,3,FALSE,893,9,497,206,206,MANUAL_POSSIBLY,68.36031579,27.18839474,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3b848b35-2,ALP-POS-3b848b35,O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Elaboration on ADA-UCB-6c2cb422-1. Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders. Adding beta lactam P3 unit to potent isoquinoline.,0.212,6.673664139,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.988580881,0,0,19/07/2020,19/07/2020,25/07/2020,09/09/2020,4,3,FALSE,893,9,361,145,145,MANUAL_POSSIBLY,49.72304965,25.07627021,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3b848b35-3,ALP-POS-3b848b35,O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Elaboration on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.753314743,0.053197883,0,,19/07/2020,,,-1,3,FALSE,893,9,36,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-3b848b35-4,ALP-POS-3b848b35,O=C(Nc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Elaboration on ADA-UCB-6c2cb422-1. Quinoline analogues of JOR-UNI-2f98d0b-12. If it turns out that amides are hydrolized, maybe sulfoxides may be worthwhile. Ureas carry come conformational penalty compared to amides (compare TRY-UNI-714a760b-12 - urea - 64µM, TRY-UNI-714a740b-6 - amide - 24µM, EDJ-MED-49816e9b-1 - other amide - 29µM) so one could expect that amides should be more potent. Sulfoxides are still more flexible All of these compounds can be prepared in short sequence from appropiate chalcones which in turn can be made from aldehydes and 3-chloroacetophenone. Isoquinoline part can be supplied as either 4-aminoisoquinoline or 4-chloromethylisoquinoline",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.768256499,0.1841387,1,,19/07/2020,,,-1,3,FALSE,893,9,1349,568,,MANUAL_POSSIBLY,198.294,44.55673224,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-0c2c77e1-1,ALP-POS-0c2c77e1,O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Inspired by ADA-UCB-6c2cb422-1. One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",40.9,4.388276692,,x11507,x11507,x11507,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,1.818897523,0,0,19/07/2020,19/07/2020,16/08/2020,01/09/2020,4,3,FALSE,893,2,435,182,182,MANUAL_POSSIBLY,46.67902256,25.66713459,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1d7f034a-1,DAR-DIA-1d7f034a,Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,"Merge of JOR-UNI-2fc98d0b-12 and TRY-UNI-2eddb1ff-7. Merge Between TRY-UNI-2eddb1ff-7 and JOR-UNI-2fc98d0b-12 crystal structures to access P1, P2, P1' and P3 pockets.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.330012742,0.31225622,3,,19/07/2020,19/08/2020,,-1,3,FALSE,837,2,345,142,142,MANUAL_POSSIBLY,44.39566929,25.10404646,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-OPE-8e6e7f4d-1,ANT-OPE-8e6e7f4d,CC(=O)N[C@H](C(=O)CC[N+](=O)[O-])[C@@H](C)O,,Anthony Sama,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of one of Matt Robinson's compounds to include a nitroalkyl warhead.,,,,,,,,,,FALSE,FALSE,3.486892508,0.33675689,2,,19/07/2020,,,-1,3,FALSE,42,1,83,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-1,JON-UIO-e1edb2d8,O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,2.317595118,0.09047652,1,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-2,JON-UIO-e1edb2d8,Nc1c(P)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,3.137160035,0.65167,,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-3,JON-UIO-e1edb2d8,O=C(Oc1cncc(Cl)c1)c1cccc(P)c1Cl,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times. Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,3.092874497,0.48548827,3,,19/07/2020,,,-1,3,FALSE,160,12,403,168,168,MANUAL_POSSIBLY,58.074,25.85254708,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-4,JON-UIO-e1edb2d8,Cc1c(P)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,3.069313882,0.39390275,3,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-5,JON-UIO-e1edb2d8,N=C(CN)c1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,2.727349986,0.4191988,5,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-6,JON-UIO-e1edb2d8,O=C(Oc1cncc(Cl)c1)c1cccc(P)c1P,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times. Structural variations on old SARS inhibitors.,,,,,,,,,,FALSE,FALSE,3.701439625,0.4563594,4,,19/07/2020,,,-1,3,FALSE,160,12,253,103,103,MANUAL_POSSIBLY,33.73464646,22.58245556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-7,JON-UIO-e1edb2d8,CN(P)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,3.828231379,0.8741897,,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-8,JON-UIO-e1edb2d8,NC(=O)N(Br)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,3.642150274,0.9099919,,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-9,JON-UIO-e1edb2d8,CPc1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,3.308346789,0.8045342,,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-e1edb2d8-10,JON-UIO-e1edb2d8,NNS(=O)(=O)c1c(P)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Fragments based on analogy to ALP-POS-c59291d4-5. Slightly insane at times,,,,,,,,,,FALSE,FALSE,3.421151813,0.65419674,,,19/07/2020,,,-1,3,FALSE,160,12,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-25071d63-1,JON-UIO-25071d63,O=C(Oc1cncc(Cl)c1)c1cccc2[nH]nnc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations on old SARS inhibitors.,,,,,,,,,,FALSE,FALSE,2.690724188,0.09118093,1,,19/07/2020,,,-1,3,FALSE,160,5,47,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-25071d63-2,JON-UIO-25071d63,O=C(Oc1cncc(Cl)c1)c1cccc(Br)c1P,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations on old SARS inhibitors.,,,,,,,,,,FALSE,FALSE,3.163046805,0.4831913,3,,19/07/2020,,,-1,3,FALSE,160,5,47,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-25071d63-4,JON-UIO-25071d63,Nc1c(F)cccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations on old SARS inhibitors.,,,,,,,,,,FALSE,FALSE,2.235155118,0.090207964,1,,19/07/2020,,,-1,3,FALSE,160,5,47,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-25071d63-5,JON-UIO-25071d63,O=C(Oc1cncc(Cl)c1)c1cccc(Cl)c1P,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations on old SARS inhibitors.,,,,,,,,,,FALSE,FALSE,3.098576343,0.56223905,6,,19/07/2020,,,-1,3,FALSE,160,5,47,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-25071d63-6,JON-UIO-25071d63,Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations on old SARS inhibitors.,,,,,,,,,,FALSE,FALSE,2.310511426,0.09023592,1,,19/07/2020,,,-1,3,FALSE,160,5,47,6,6,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-1,JON-UIO-314afe9d,O=C(Oc1cncc(Cl)c1)c1cccc2c[nH]cc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.630823209,0.337922,3,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-2,JON-UIO-314afe9d,NC(=O)c1cccc(C(=O)Oc2cncc(Cl)c2)c1N,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.30641146,0.09220764,1,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-3,JON-UIO-314afe9d,Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.735568427,0.38915643,3,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-4,JON-UIO-314afe9d,NC(O)(O)c1ccccc1C(=O)Oc1cncc(Cl)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.583943767,0.53251094,,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-5,JON-UIO-314afe9d,O=C(Oc1cncc(Cl)c1)c1cccc2sccc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.266820412,0.08947338,1,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-6,JON-UIO-314afe9d,O=C(Oc1cncc(Cl)c1)c1cccc2c(C(=O)O)[nH]cc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.63800971,0.24471755,3,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-8,JON-UIO-314afe9d,NC(O)(O)c1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,3.066741936,0.6005591,,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-9,JON-UIO-314afe9d,O=C(Oc1cncc(Cl)c1)c1cccc2c(N=P)[nH]cc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,3.21129439,0.6497338,,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-10,JON-UIO-314afe9d,O=C(Oc1cncc(Cl)c1)c1cccc2c1=CCC=2,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.889867125,0.5093367,,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-11,JON-UIO-314afe9d,NC1=c2cccc(C(=O)Oc3cncc(Cl)c3)c2=CCN1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,3.152812851,0.2676672,3,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-12,JON-UIO-314afe9d,O=C(Oc1cncc(Cl)c1)c1cccc2c1=CNOC=2,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,3.32195744,0.68306214,,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-314afe9d-13,JON-UIO-314afe9d,O=C(Oc1cncc(Cl)c1)c1cccc2c1=CC(O)C=2,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Variation on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,3.4828383,0.81515604,,,19/07/2020,,,-1,3,FALSE,160,12,122,18,18,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-1,JON-UIO-56032f80,Nc1cncc(OC(=O)c2cccc(N)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.169456005,0.0914703,1,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-2,JON-UIO-56032f80,Cc1cccc(C(=O)Oc2cncc(F)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,1.94332812,0.08597759,1,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-3,JON-UIO-56032f80,O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.257933699,0.09044924,1,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-4,JON-UIO-56032f80,O=C(Oc1cncc(F)c1)c1cccc(OBr)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.528155697,0.3982806,4,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-5,JON-UIO-56032f80,NC(N)c1cccc(C(=O)Oc2cncc(F)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.393244299,0.27003276,3,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-6,JON-UIO-56032f80,N=C(N)c1cncc(OC(=O)c2cccc3[nH]ccc23)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.427140544,0.19656092,1,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-7,JON-UIO-56032f80,NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,2.533690107,0.296002,3,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-56032f80-8,JON-UIO-56032f80,O=C(Oc1cncc(F)c1)c1cncc(P)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional variations on old SARS inhibitors, through use of a quality-diversity algorithm In collaboration with Jeriek Van den Abeele",,,,,,,,,,FALSE,FALSE,3.301729268,0.7015413,,,19/07/2020,,,-1,3,FALSE,160,8,134,19,19,PRIOR_SARS_INHIBITOR,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-1,JON-UIO-82a15e73,C[C@H](NC(=O)CS(N)(=O)=O)c1cc(P)cc(-c2ccc(P)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,4.039837052,0.82579213,,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-2,JON-UIO-82a15e73,CNN[C@H](C)c1cc(N)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.950781813,0.32014966,3,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-3,JON-UIO-82a15e73,NNC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.887812278,0.6181061,,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-4,JON-UIO-82a15e73,C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,3.14230063,0.37532142,4,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-5,JON-UIO-82a15e73,NC(O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.669090661,0.4629656,3,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-6,JON-UIO-82a15e73,C[C@H](NC(=O)COF)c1cc(Cl)cc(S(N)(=O)=O)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,3.041810784,0.52742904,,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-7,JON-UIO-82a15e73,C[C@H](NC(=O)CO)c1cc(Cl)cc(S(N)(=O)=O)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.716822916,0.33534423,3,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-8,JON-UIO-82a15e73,Cc1cc(Cl)cc(-c2ccc(S(=O)(=O)O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,1.85318811,0.08004819,1,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-9,JON-UIO-82a15e73,NCC(NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.876279194,0.25693473,2,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-10,JON-UIO-82a15e73,NS(=O)(=O)c1ccc(-c2cc(F)cc(CNC(=O)CF)c2)cc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.155977136,0.16021734,2,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-11,JON-UIO-82a15e73,N=Cc1ccc(-c2cc(F)cc(S(N)(=O)=O)c2)cc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.345978825,0.17298473,2,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-82a15e73-12,JON-UIO-82a15e73,C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc([PH](N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,3.798821319,0.6132225,,,19/07/2020,,,-1,3,FALSE,160,12,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-1,JON-UIO-d28d79fe,NC(=O)C(=O)NN1C(=O)c2cc(-c3cccc(F)c3)ccc21,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.437651983,0.24898334,3,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-2,JON-UIO-d28d79fe,Cc1ccc(-c2cc(F)cc(S(=O)(=O)NF)c2)cc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.280973796,0.40734828,,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-3,JON-UIO-d28d79fe,CNC(=O)Cc1ccc(-c2cccc(P)c2)cc1P,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,3.639080115,0.57971114,6,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-4,JON-UIO-d28d79fe,NC(=O)Cc1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.00504443,0.08595576,1,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-5,JON-UIO-d28d79fe,C[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.690061792,0.22940035,2,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-6,JON-UIO-d28d79fe,NC(=O)C(O)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.661526037,0.2316027,1,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-7,JON-UIO-d28d79fe,CC(=O)[C@H](NC(=O)CF)c1cc(F)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,2.929278494,0.2807521,2,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d28d79fe-8,JON-UIO-d28d79fe,C[C@H](NC(=O)C=N)c1cc(F)cc(-c2ccc(C=N)cc2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,Applied a quality-diversity algorithm to DAV-CRI-14a23e73-1 In collaboration with Jeriek Van den Abeele,,,,,,,,,,FALSE,FALSE,3.226222897,0.3694545,4,,19/07/2020,,,-1,3,FALSE,160,8,103,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-2,NAU-LAT-356bd3c2,O=C(Nc1cncc(Cl)c1)c1cccc2[nH]ccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.086309363,0.053696305,0,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-3,NAU-LAT-356bd3c2,CN(C(=O)c1cccc2[nH]ccc12)c1cncc(Cl)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.376326322,0.11039596,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-4,NAU-LAT-356bd3c2,Cn1ccc2c(C(=O)Oc3cncc(Cl)c3)cccc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.28264616,0.081530966,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-5,NAU-LAT-356bd3c2,O=C(Oc1cncc(Cl)c1)c1cccc2occc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.312817335,0.08970885,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-6,NAU-LAT-356bd3c2,O=C(Oc1cncc(Cl)c1)c1cccc2c1CCN2,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Short SAR proposed on active compound ALP-POS-c59291d4-5. Indole to benzimidazole etc replacement. Bioisosteres of ester (may establish non covalency) CHF2 is a useful aldehyde oxidase ""litmus test"". usually you can simply stire the pyr with a small amount of Baran's reagent and look for a +50 in LC-MS. If this is quite significant, it's likely to be an AO substrate. However, the CHF2 might be then an AO blocker so worth testing. might also get rid of usual p450 issues with pyridines",,,,,,,,,,FALSE,FALSE,2.458599713,0,0,,19/07/2020,,,-1,3,FALSE,172,14,983,392,392,MANUAL_POSSIBLY,143.574,37.48059093,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-7,NAU-LAT-356bd3c2,O=C(Oc1cncc2ccccc12)c1cccc2[nH]ccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.186231286,0.091043204,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-8,NAU-LAT-356bd3c2,O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.53137309,0.09287808,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-9,NAU-LAT-356bd3c2,O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(Cl)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,activated-ester,FALSE,FALSE,2.537944945,0.17105757,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-10,NAU-LAT-356bd3c2,O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ncc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.370268804,0.09006785,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-11,NAU-LAT-356bd3c2,O=C(Oc1cncc(Cl)c1)c1cccc2[nH]cnc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Short SAR proposed on active compound ALP-POS-c59291d4-5. Indole to benzimidazole etc replacement. Bioisosteres of ester (may establish non covalency) CHF2 is a useful aldehyde oxidase ""litmus test"". usually you can simply stire the pyr with a small amount of Baran's reagent and look for a +50 in LC-MS. If this is quite significant, it's likely to be an AO substrate. However, the CHF2 might be then an AO blocker so worth testing. might also get rid of usual p450 issues with pyridines",,,,,,,,,,FALSE,FALSE,2.430479433,0.0912902,1,,19/07/2020,,,-1,3,FALSE,172,14,983,392,392,MANUAL_POSSIBLY,143.574,37.48059093,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-12,NAU-LAT-356bd3c2,O=C1Cc2c(cccc2C(=O)Oc2cncc(Cl)c2)N1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,,FALSE,FALSE,2.490374905,0.09233693,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-356bd3c2-13,NAU-LAT-356bd3c2,O=C1Nc2cccc(C(=O)Oc3cncc(Cl)c3)c2C1=O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Short SAR proposed on active compound ALP-POS-c59291d4-5,,,,,,,,,Isatins,FALSE,FALSE,2.517064742,0.09265306,1,,19/07/2020,,,-1,3,FALSE,172,14,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-00c1612e-1,EDJ-MED-00c1612e,COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Increase hydrogen bond acceptor strength of isoquinoline by 6 methoxy cf methoxy groups in kinase quinazoline inhibitors. Present aza nitrogen with increased hydrogen bond basicity to S1 subsite while maintaining non-coplanar orientation of heteroaromatic ring with amide Five analogs of ADA-UCB-6c2cb422-1 for which the hydrogen bond basicity of the P1 heteroaryl nitrogen is expected to be greater than that of the isoquinoline nitrogen. In the bound conformations of compounds like this, the planes of the P1 heteroaromatic ring and amide are approximately orthogonal and so these analogs have been designed to favor this orthogonal orientation. I would anticipate an increased risk of CYP inhibition for aza nitrogen in a 5-membered ring",0.898,6.046723663,,x12777,x12777,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.001418794,0,0,20/07/2020,20/07/2020,25/07/2020,15/09/2020,4,3,FALSE,770,2,1493,627,,MANUAL_POSSIBLY,232.494,49.02347315,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-50fe53e8-1,EDJ-MED-50fe53e8,O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Improve isoquinoline hydrogen bond strength by alteration of heterocycle. Also substitution of Cl with nitrile to increase potency. simple coupling with https://www. enaminestore. com/catalog/EN300-1601331.,21.7,4.663540266,,x11508,x11508,x11508,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.063974768,0,0,20/07/2020,20/07/2020,16/08/2020,01/09/2020,4,3,FALSE,770,7,419,173,173,MANUAL_POSSIBLY,60.37414201,27.15487633,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-50fe53e8-2,EDJ-MED-50fe53e8,O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Improve isoquinoline hydrogen bond strength by alteration of heterocycle. Also substitution of Cl with nitrile to increase potency. All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249.",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.97344589,0.08287666,1,20/07/2020,20/07/2020,24/07/2020,26/08/2020,3,3,FALSE,770,7,875,361,361,MANUAL_POSSIBLY,118.920774,34.76290372,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-50fe53e8-3,EDJ-MED-50fe53e8,O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Improve isoquinoline hydrogen bond strength by alteration of heterocycle. Also substitution of Cl with nitrile to increase potency,99.5,4.002176919,,x11493,x11493,x11493,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.287561419,0.081814066,1,20/07/2020,20/07/2020,25/07/2020,26/08/2020,3,3,FALSE,770,7,132,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-50fe53e8-4,EDJ-MED-50fe53e8,O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Improve isoquinoline hydrogen bond strength by alteration of heterocycle. Also substitution of Cl with nitrile to increase potency. Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.294950013,0.053240545,0,,20/07/2020,,,-1,3,FALSE,770,7,445,186,186,MANUAL_POSSIBLY,65.31813187,27.84639231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e1b5ac6b-1,MAT-POS-e1b5ac6b,O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Looks to be enough flexibility in the linker in MAT-POS-916a2c5a-2 to make it fit the canonical amino-pyridine of TRY-UNI-714a760b-6 and others. Easy synthesis. Tetralone as potential replacements to the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.930925555,0.084758855,1,,20/07/2020,,,-1,3,FALSE,862,4,449,185,185,MANUAL_POSSIBLY,63.03636364,26.90007727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e1b5ac6b-2,MAT-POS-e1b5ac6b,COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Looks to be enough flexibility in the linker in MAT-POS-916a2c5a-2 to make it fit the canonical amino-pyridine of TRY-UNI-714a760b-6 and others. Easy synthesis. Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.029304071,0.085688464,1,,20/07/2020,,,-1,3,FALSE,862,4,507,208,208,MANUAL_POSSIBLY,71.40232323,28.13083535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-221d8b72-1,MIC-UNK-221d8b72,O=C(Oc1nncn1C1CC1)c1cccc2[nH]ccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Triazole compounds binds nicely to pyridine pocket.,,,,,,,,,,FALSE,FALSE,2.763740199,0.16497947,1,,20/07/2020,,,-1,3,FALSE,287,1,53,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-1,MAT-POS-ea426761,c1ccc(-c2cc(Sc3nnc(-c4ccncc4)n3-c3ccccc3)n3ncnc3n2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.604873213,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-2,MAT-POS-ea426761,c1ccc(-c2cc(Sc3nnc(-c4ccncc4)o3)n3ncnc3n2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.67833109,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-3,MAT-POS-ea426761,Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)CCc3ccccc3)n2n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.487731954,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-4,MAT-POS-ea426761,O=C(CSc1nc2ccccc2o1)NCCSCc1ccco1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.350584117,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-5,MAT-POS-ea426761,c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.653845082,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-6,MAT-POS-ea426761,Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4o3)sc2C)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.049226236,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-7,MAT-POS-ea426761,COC(=O)/C=C1\SC(c2ccccc2)=NC1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.40491562,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-8,MAT-POS-ea426761,CC1=N/C(=C\c2sccc2C)C(=O)O1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.866697154,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-9,MAT-POS-ea426761,COc1cccc(C2=N/C(=C/c3sccc3C)C(=O)O2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up on HTS hits that are available from Enamine.,,,,,,,,,,FALSE,FALSE,2.407532082,0,0,,20/07/2020,23/08/2020,,-1,3,FALSE,862,113,495,202,202,MANUAL_POSSIBLY,72.54303483,28.61052786,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-10,MAT-POS-ea426761,COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.173728159,0,0,,20/07/2020,,17/11/2020,4,3,FALSE,862,113,683,280,280,MANUAL_POSSIBLY,101.8160432,32.59051583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-11,MAT-POS-ea426761,COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c(Br)c(OC)c1OC,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.225168491,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-12,MAT-POS-ea426761,COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.940934906,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-13,MAT-POS-ea426761,O=c1oc(Nc2ccccc2)nc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,1.853211943,0,0,,20/07/2020,,17/11/2020,4,3,FALSE,862,113,683,280,280,MANUAL_POSSIBLY,101.8160432,32.59051583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-14,MAT-POS-ea426761,CSc1ccccc1C(=O)Nc1nc(=O)c2ccccc2[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.066896984,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-15,MAT-POS-ea426761,O=c1[nH]c(Nc2ccccc2)nc2nccc(-c3ccncc3)c12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.361918828,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-16,MAT-POS-ea426761,O=C(Oc1ccc2c(c1)OCC2=O)c1cccs1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.279334361,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-17,MAT-POS-ea426761,O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.109560614,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-18,MAT-POS-ea426761,O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)c1ccco1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.445563593,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-19,MAT-POS-ea426761,Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)c4ccco4)ccc3c2=O)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.600611353,0,0,,20/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-20,MAT-POS-ea426761,CC(=O)c1c(OC(=O)c2ccco2)ccc2c(C)cc(=O)oc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.422328956,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-21,MAT-POS-ea426761,Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.474571676,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-22,MAT-POS-ea426761,CCc1cc(=O)oc2c(C)c(OCC(=O)OC)ccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.181655096,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-23,MAT-POS-ea426761,COC(=O)COc1ccc2c(=O)c(-c3csc(C)n3)coc2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.366801785,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-24,MAT-POS-ea426761,CCc1cc(=O)oc2cc(OCC(=O)OC)c(Cl)cc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.202255656,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-25,MAT-POS-ea426761,O=C(c1ccc(Cl)cn1)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,4.140418002,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-26,MAT-POS-ea426761,CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.405659185,0.3574248,3,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-27,MAT-POS-ea426761,Cc1ccc(CNC(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.576767528,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-28,MAT-POS-ea426761,CCn1ncnc1C(C)NC(=O)C(=O)c1cccn1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.187078447,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-29,MAT-POS-ea426761,CC(C)CC(NC(=O)c1cnn2ccccc12)c1ncnn1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.122790063,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-30,MAT-POS-ea426761,CC(C)CC(NC(=O)c1cnn2c1CCCC2)c1ncnn1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.328015625,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-31,MAT-POS-ea426761,O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccnn12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.997677384,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-32,MAT-POS-ea426761,CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.932230463,0.09819668,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-33,MAT-POS-ea426761,CCn1c(C2CCCN(Cc3cnn4c(C)cc(C)nc34)C2)nn(C)c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.246586118,0.09819151,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-34,MAT-POS-ea426761,Cc1ccc(-c2cn[nH]c2C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.248921289,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-35,MAT-POS-ea426761,Cc1onc(-c2ccccc2)c1C(=O)N(Cc1nccn1C)C1CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.407017433,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-36,MAT-POS-ea426761,Cc1c(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cnc2cc(=O)[nH]n12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.778304981,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-37,MAT-POS-ea426761,Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)Cc3c(C)noc3C)C4)cccc2n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.845401001,0.30489692,3,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-38,MAT-POS-ea426761,CC(C)CN1CC(C(=O)N2CCc3nc(N)sc3C2)CC1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.121402973,0.16157964,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-39,MAT-POS-ea426761,CCn1c(CC2CCN(Cc3cc(C(C)C)no3)CC2)n[nH]c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.738390044,0.029268315,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-40,MAT-POS-ea426761,Cc1nn(C)c(Cl)c1CN1CCN(c2nnc(C(F)(F)F)s2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.681210426,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-41,MAT-POS-ea426761,CCc1cn[nH]c1C1CCN(C(=O)c2cc(C(C)=O)c(C)[nH]c2=O)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.689750643,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-42,MAT-POS-ea426761,O=C1CC2(CCCCC2)C(=O)N1Cc1nc(=O)c2ccsc2[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.418664522,0.108671345,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-43,MAT-POS-ea426761,Cc1oc(C2CCN(C(=O)CC3CCCCC3)CC2)nc1C(=O)N(C)C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.543654147,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-44,MAT-POS-ea426761,CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)o2)CC3)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.784731643,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-45,MAT-POS-ea426761,O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.730249922,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,113,683,280,280,MANUAL_POSSIBLY,101.8160432,32.59051583,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-46,MAT-POS-ea426761,O=C1NCCN(C(=O)c2cnn[nH]2)C1Cc1ccccc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,Ugi,FALSE,FALSE,3.253482631,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-47,MAT-POS-ea426761,O=C(NC1CCCCC1)N1CCCCC1c1nnc(-c2cnccn2)[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.267285408,0.24102955,2,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-48,MAT-POS-ea426761,CCCNC(=O)N1CCCCC1c1nnc(C2CC2)[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.258212389,0.25068814,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-49,MAT-POS-ea426761,CCCCc1nc(-c2nccn2CC(F)(F)F)c[nH]1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.063544444,0.08259187,0,,21/07/2020,,21/10/2020,4,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-50,MAT-POS-ea426761,c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.007099437,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-51,MAT-POS-ea426761,CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.923064328,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-52,MAT-POS-ea426761,CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.790511523,0,0,,21/07/2020,,21/10/2020,4,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-53,MAT-POS-ea426761,CCCCc1nc(-c2nccn2Cc2ccoc2)c[nH]1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.020857125,0,0,,21/07/2020,,21/10/2020,4,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-54,MAT-POS-ea426761,CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.13508754,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-55,MAT-POS-ea426761,CCCCc1nc(-c2nccn2CCc2c(C)n[nH]c2C)c[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.084689423,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-56,MAT-POS-ea426761,CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.710098289,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-57,MAT-POS-ea426761,COc1cc(Cl)c(C)cc1-n1ccnc1-c1cccnc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.26908439,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-58,MAT-POS-ea426761,COc1cccc(-c2nccn2-c2cccc(-c3nnc(C)s3)c2)c1OC,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.452405252,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-59,MAT-POS-ea426761,COc1cccc(-c2nccn2-c2ccc(-c3nnc(C)[nH]3)cc2)c1OC,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.680540163,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-60,MAT-POS-ea426761,CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccnc(OC)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,Ugi,FALSE,FALSE,3.141422387,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-61,MAT-POS-ea426761,O=C([C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CCC1CCCC1)N1CCCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.969757612,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-62,MAT-POS-ea426761,CC(C)CC(C(=O)NCc1ccc(CN2CCOCC2)o1)N1Cc2ccccc2C1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,Ugi,FALSE,FALSE,2.979687673,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-63,MAT-POS-ea426761,Cc1ccc(C(=O)N2C[C@@H](Oc3cccnc3)C[C@H]2C(=O)N2CCCC2)cn1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.110066034,0.19323197,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-64,MAT-POS-ea426761,CC(C)Cc1cc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)on1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.183832563,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-65,MAT-POS-ea426761,CC1(C)CNC(=O)c2nc(CC3=CCCCC3)[nH]c2C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.222190289,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-66,MAT-POS-ea426761,CC(C)Cc1nc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)no1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.125206585,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-67,MAT-POS-ea426761,CC1(C)CNC(=O)c2nc(CCNc3cccnc3)[nH]c2C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.905538742,0.08535357,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-68,MAT-POS-ea426761,CSCc1noc(-c2nc3c([nH]2)CC(c2ccc(F)cc2)CNC3=O)n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.486520253,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-69,MAT-POS-ea426761,COc1cc(-c2nccn2CCO)c(OC)cc1SC,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.545206455,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-70,MAT-POS-ea426761,COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.33576504,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-71,MAT-POS-ea426761,COc1cc(-c2nccn2Cc2cccc3[nH]ccc23)cc2c1OCO2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.517224694,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-72,MAT-POS-ea426761,CCCCc1nc(-c2nccn2Cc2ccncc2)c[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.752903918,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-73,MAT-POS-ea426761,CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.645812563,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-74,MAT-POS-ea426761,CCCCc1nc(-c2nccn2C(C)c2ccc(C)nc2)c[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.434698788,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-75,MAT-POS-ea426761,CCCCc1nc(-c2c(-c3ccccc3)ncn2Cc2ccncc2)c[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.689399039,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-76,MAT-POS-ea426761,CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3ccccc3c1)C2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.410628996,0.08536757,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-77,MAT-POS-ea426761,CC(C)c1cc(C(=O)N2CCc3nc(N)sc3C2)n(C)n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.77593805,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-78,MAT-POS-ea426761,CC(NC(=O)Cn1nnnc1CN1CCCCCC1)c1cnn(-c2ccccc2)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.860408922,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-79,MAT-POS-ea426761,CCn1ccc(C(=O)N2CCCn3nc(-c4ccc(OC)cc4)cc3C2)n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.485273891,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-80,MAT-POS-ea426761,Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cnc(N2CCOCC2)s1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.053908214,0.15440543,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-81,MAT-POS-ea426761,CC(C)n1cc(C2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCCC3)s2)cn1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.34340884,0.31662247,3,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-83,MAT-POS-ea426761,CC(=O)N1CCc2c(nc(-c3ccncc3)nc2NC(C)c2ncc[nH]2)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.276624891,0.31158608,3,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-84,MAT-POS-ea426761,CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCn2cccn2)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.663294219,0.08473343,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-85,MAT-POS-ea426761,CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.416964922,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-86,MAT-POS-ea426761,Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1CCNC(=O)c1ccncc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.457614922,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-87,MAT-POS-ea426761,CCn1ccnc1-c1c(-c2ccccc2)ncn1CCSc1nccn1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.687596848,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-88,MAT-POS-ea426761,CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1csc2nc(-c3ccccc3)cn12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.737012252,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-89,MAT-POS-ea426761,CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.436871485,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-90,MAT-POS-ea426761,O=C(NCCCN1CCCCC1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.48221531,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-91,MAT-POS-ea426761,Cc1cc(N2CCC(C(=O)N3CCCC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.444839227,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-92,MAT-POS-ea426761,NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.503419411,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-93,MAT-POS-ea426761,CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)c1cnn[nH]1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.715199769,0.083804086,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-94,MAT-POS-ea426761,Nc1nc2c(s1)CN(C(=O)CCc1c[nH]c3ccccc13)CC2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.410306019,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-95,MAT-POS-ea426761,O=C(Cn1ccc2c(Cl)cccc21)N1CCc2[nH]c3ccccc3c2C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.343856817,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-96,MAT-POS-ea426761,CC(C)C1CN(C(=O)c2onc3ccccc23)CCCN1CC1CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.03770447,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-97,MAT-POS-ea426761,CN1[C@H]2CC[C@@H]1CN(Cc1c(C(=O)N3CCCC3)nc3ccccn13)CC2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.922175279,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-98,MAT-POS-ea426761,CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.727054349,0.15396659,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-99,MAT-POS-ea426761,Cc1nn(C)c(C)c1CCC(=O)N1CC(N(CC(C)C)C2CCN(C)CC2)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.762858557,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-100,MAT-POS-ea426761,CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.343650814,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-101,MAT-POS-ea426761,CCn1c(Cn2cccn2)nc2cc(NC(C)=O)ccc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.235569774,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-102,MAT-POS-ea426761,Cc1cc(N2CCn3c(nc4ccccc43)C2)ccc1N,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.238774516,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-103,MAT-POS-ea426761,Cc1nnc2c(=S)[nH]c3ccccc3n12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.609673727,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-104,MAT-POS-ea426761,Cn1nc(C(C)(C)C)c2c1NC(=O)CC2c1ccc2cccc(O)c2n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.485974868,0,0,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-105,MAT-POS-ea426761,Cn1nc(-c2cccnc2)c2c1NC(=O)CC2c1ccc2cccc(O)c2n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.388286684,0.4570997,4,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-106,MAT-POS-ea426761,Cn1nc(C(C)(C)C)c2c1NC(=O)CC2c1ccc(S(C)(=O)=O)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.201538234,0.33526284,3,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ea426761-107,MAT-POS-ea426761,CCNc1nc(C)c(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)s1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,First set of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.038389154,0.08599335,1,,21/07/2020,,,-1,3,FALSE,862,113,188,28,28,DOCKING,13.53126437,10.27999425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-1,MAT-POS-b5746674,CCc1ccc(CN(Cc2cccnc2)C(=O)C2CC(=O)Nc3ccccc32)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.745261984,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-2,MAT-POS-b5746674,CCN1C(=O)C2(CCN(C(=O)NCCC(C)C)CC2)c2ccccc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.862261999,0.08732229,1,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-3,MAT-POS-b5746674,c1coc(CCn2ccnc2-c2cnc(N3CCCC3)s2)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.668657623,0.081571825,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-4,MAT-POS-b5746674,COc1ccc(CCNCc2cccn2-c2nnc(N3CCC(C)CC3)s2)cc1OC,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.576880627,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-5,MAT-POS-b5746674,CN(CCCNCc1cccn1-c1nnc(N2CCCCC2)s1)C1CCCCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.713713759,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-6,MAT-POS-b5746674,CCN1CCN(Cc2cccn2-c2nnc(N3CCCCCC3)s2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.501596522,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-7,MAT-POS-b5746674,CCCN1CCN(c2nnc(-n3cccc3CN3CCN(c4cccc(OC)c4)CC3)s2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.576015862,0.07932165,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-8,MAT-POS-b5746674,c1ccc(CCNCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.388862714,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-9,MAT-POS-b5746674,c1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCOCC3)s2)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.610033369,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-10,MAT-POS-b5746674,CCCC1c2ccc(C)n2CCN1C(=O)NCC1CCC(C(=O)OCC)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.149393381,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-11,MAT-POS-b5746674,Cc1noc(C)c1Cc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)o1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.888628425,0.2218794,1,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-12,MAT-POS-b5746674,CC1=C(C(=O)OC2CCCCC2)C(c2sccc2C)n2nnnc2N1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.477586999,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-13,MAT-POS-b5746674,CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)Cc1cccs1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,Ugi,FALSE,FALSE,3.469949667,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-14,MAT-POS-b5746674,O=C(C1CCN(c2nc3cccnc3s2)CC1)N1CCN(C2CCCCC2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.423255261,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-15,MAT-POS-b5746674,O=C(C1CCCN(c2nnc(-n3cccc3)s2)C1)N1CCN(c2ncccn2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.096124381,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-16,MAT-POS-b5746674,O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCC(Cc2ccccc2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.54685238,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-17,MAT-POS-b5746674,O=C(NC1CCCc2c1[nH]c1ccccc21)c1n[nH]c2c1CCC2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.00719503,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-18,MAT-POS-b5746674,O=C(Cn1nc2c(cc1=O)CCCCC2)NC1CCCc2c1[nH]c1ccccc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.051131793,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-19,MAT-POS-b5746674,O=C(CNC(=O)c1cnccn1)NC1CCCc2c1[nH]c1ccccc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,Ugi,FALSE,FALSE,2.834403815,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-20,MAT-POS-b5746674,O=C(COc1cccc(-n2cnnc2)c1)NC1CCCc2c1[nH]c1ccccc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.978368171,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-21,MAT-POS-b5746674,Cc1ccc(CC(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.235493761,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-22,MAT-POS-b5746674,CCN1CCc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.2660537,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-23,MAT-POS-b5746674,CCCCCOc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.189516621,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-24,MAT-POS-b5746674,CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.321436443,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-25,MAT-POS-b5746674,CC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.119312687,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-26,MAT-POS-b5746674,COC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.104331962,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-27,MAT-POS-b5746674,CN1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.067296291,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-28,MAT-POS-b5746674,CCCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.14873401,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-29,MAT-POS-b5746674,COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccccc2)CC3)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.310641815,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-30,MAT-POS-b5746674,COc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4ccc5c(c4)OCO5)sc3C2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.381198364,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-31,MAT-POS-b5746674,COCCn1c(C)cnc1CCNS(=O)(=O)c1cccnc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.472992588,0.08661356,1,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-32,MAT-POS-b5746674,COCCn1c(C)cnc1CCNS(=O)(=O)c1c(C)nn(C)c1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.68570665,0.08615829,1,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-33,MAT-POS-b5746674,COCCn1c(C)cnc1CCNS(=O)(=O)c1c(C)noc1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.663254059,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-34,MAT-POS-b5746674,CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.424289203,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-35,MAT-POS-b5746674,Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.507211433,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-36,MAT-POS-b5746674,Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.275343314,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-37,MAT-POS-b5746674,Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.899920872,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-38,MAT-POS-b5746674,CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,x12350,x12350,x12350,Moonshot - other active site,,,FALSE,FALSE,2.49720676,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-39,MAT-POS-b5746674,Cc1cc(-c2cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c(C)o2)[nH]n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.685989447,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-40,MAT-POS-b5746674,Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccc(Br)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.341960178,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-41,MAT-POS-b5746674,Cc1cc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)ccc1Br,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.606173427,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-42,MAT-POS-b5746674,CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.319130227,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-43,MAT-POS-b5746674,O=c1[nH]c2c(-c3ccccc3F)sc(=S)n2c2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.532729951,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-44,MAT-POS-b5746674,Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.316329774,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-45,MAT-POS-b5746674,Cc1cc(C)cc(NC(=O)Cn2nc3c(N4CCc5ccccc5C4)nccn3c2=O)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.550524786,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-46,MAT-POS-b5746674,O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)s1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.523415893,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-47,MAT-POS-b5746674,Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCN4CCc5ccccc5C4)ncc3c2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.537974473,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-48,MAT-POS-b5746674,Cc1ccc2[nH]c(Cc3ccc(N)cc3)nc2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.991784361,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-49,MAT-POS-b5746674,Cc1ccccc1Nc1nc(-c2ccccn2)cs1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.922599768,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-50,MAT-POS-b5746674,Cc1ccc(Nc2nc(-c3ccccn3)cs2)c(C)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.00005797,0.07392799,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-51,MAT-POS-b5746674,CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(C)(C(=O)NCc2ccccc2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.335414795,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-52,MAT-POS-b5746674,O=C1Nc2ccccc2OC1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.83939109,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-53,MAT-POS-b5746674,CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.927749575,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-54,MAT-POS-b5746674,Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OC(C)C(=O)N2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.193884563,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-55,MAT-POS-b5746674,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.930319345,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-56,MAT-POS-b5746674,COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.947026211,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-57,MAT-POS-b5746674,Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.836308336,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-58,MAT-POS-b5746674,COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.910555043,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-59,MAT-POS-b5746674,COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.906016002,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-60,MAT-POS-b5746674,CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.905088602,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-61,MAT-POS-b5746674,O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.966124778,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-62,MAT-POS-b5746674,CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.353004417,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-63,MAT-POS-b5746674,CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.452279386,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-64,MAT-POS-b5746674,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.195741132,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-65,MAT-POS-b5746674,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.072733697,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-66,MAT-POS-b5746674,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CNc1nc(C)c(C)s1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.459399261,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-67,MAT-POS-b5746674,CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.450231084,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-68,MAT-POS-b5746674,Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccccn3)[nH]c3ccc(C)cc23)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.221062584,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-69,MAT-POS-b5746674,CCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.003583336,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-70,MAT-POS-b5746674,Cc1cccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.027326236,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-71,MAT-POS-b5746674,O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.951320467,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-72,MAT-POS-b5746674,Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.984370467,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-73,MAT-POS-b5746674,O=C(COc1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.183784176,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-74,MAT-POS-b5746674,Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.919220467,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-75,MAT-POS-b5746674,Cc1cccc(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.044253159,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-76,MAT-POS-b5746674,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(OC)ccc4oc3=O)cc2)s1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.395377026,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-77,MAT-POS-b5746674,NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.899209153,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-78,MAT-POS-b5746674,COC(=O)c1c(NCCCc2ccccc2)c2cc(F)ccc2[nH]c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.147326371,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-79,MAT-POS-b5746674,CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.171616177,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-80,MAT-POS-b5746674,COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.237242223,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-81,MAT-POS-b5746674,COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(O)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.256715672,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-82,MAT-POS-b5746674,COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(Cl)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.198217494,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-83,MAT-POS-b5746674,COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(SC)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.35682474,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-84,MAT-POS-b5746674,CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.486829863,0.053371236,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-85,MAT-POS-b5746674,O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)NCCC1=CCCCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.713071336,0.09295588,1,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-86,MAT-POS-b5746674,O=C(c1nc(-c2csc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c2)no1)N1CCOCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.805030468,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-87,MAT-POS-b5746674,C=CCn1c(=O)[nH]c(O)c(C2=NNC(c3ccccc3OCC)C2)c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.432171127,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-88,MAT-POS-b5746674,CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccc2c(c1)OCO2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.287634935,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-89,MAT-POS-b5746674,CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1cccs1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.275595343,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-90,MAT-POS-b5746674,CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.41430156,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-91,MAT-POS-b5746674,CCn1cc(C2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)c2ccccc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.497079241,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-92,MAT-POS-b5746674,CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccccc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.107152133,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-93,MAT-POS-b5746674,CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.161804916,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-94,MAT-POS-b5746674,Cn1c(O)c(C2=NNC(c3cccs3)C2)c(=O)n(C)c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.500362606,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-95,MAT-POS-b5746674,CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccc(C)s3)C2)c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.428201174,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-96,MAT-POS-b5746674,C=CCn1c(=O)[nH]c(O)c(C2=NN(C)C(c3cc(OC)c(OC)c(OC)c3)C2)c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.474111062,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-97,MAT-POS-b5746674,CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.260250253,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-98,MAT-POS-b5746674,Cn1cc(NC(=O)NCCCN2CCc3ccccc3C2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.269562724,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-99,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.314665804,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-100,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.388461878,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-101,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.689436204,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-102,MAT-POS-b5746674,CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.406921569,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-103,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.271971711,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-104,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.034898308,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-105,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.245570772,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-106,MAT-POS-b5746674,COCCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)C(C)c1ccncc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,3.021683275,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-107,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.273350722,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-108,MAT-POS-b5746674,Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.78161793,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,699,288,288,MANUAL_POSSIBLY,104.856993,33.00479231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-109,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements. Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.302318569,0,0,,21/07/2020,,17/11/2020,4,3,FALSE,862,165,863,353,353,MANUAL_POSSIBLY,129.1830286,36.20001429,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-110,MAT-POS-b5746674,CC(C)Cn1cc(NC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.18192099,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-111,MAT-POS-b5746674,Cc1oc(-c2ccc(C(=O)N3CCc4ccccc43)cc2)nc1CS(=O)(=O)c1ccccc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.303635215,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-112,MAT-POS-b5746674,O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,1.938694722,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-113,MAT-POS-b5746674,Cc1ccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c(C)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.207708399,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-114,MAT-POS-b5746674,CCOC(=O)CN1CCN(Cc2cc(=O)oc3ccc(CC)cc23)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.192275851,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-115,MAT-POS-b5746674,Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.141203285,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-116,MAT-POS-b5746674,CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.22062122,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-117,MAT-POS-b5746674,CC(=O)c1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.39405035,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-118,MAT-POS-b5746674,N#Cc1cnc2nc(-c3ccccc3)nn2c1N,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.369299746,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-119,MAT-POS-b5746674,Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.409754072,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-120,MAT-POS-b5746674,Clc1ccc(-c2ccnc3ncnn23)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.170131781,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-121,MAT-POS-b5746674,Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccc(F)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.221120026,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-122,MAT-POS-b5746674,CCc1nn2c(-c3ccccn3)ccnc2c1-c1ccc(Br)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.404829507,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-123,MAT-POS-b5746674,CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.949387535,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-124,MAT-POS-b5746674,Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.479048561,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-125,MAT-POS-b5746674,Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.636782027,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-126,MAT-POS-b5746674,Cc1nc2n(c(=O)c1C)CN(CCN1CCOCC1)CN2c1ccc(F)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.632496199,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-127,MAT-POS-b5746674,CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.582539275,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-128,MAT-POS-b5746674,Cc1cccc(N2CN(CCO)Cn3c2nc(C)c(C)c3=O)c1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.684942594,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-129,MAT-POS-b5746674,CCn1c(=O)[nH]c(=O)c2cc(C(=O)OC(C)C)c(C)nc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.388259554,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-130,MAT-POS-b5746674,CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.178032229,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-131,MAT-POS-b5746674,Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2Cc1ccccc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.23189872,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-132,MAT-POS-b5746674,Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2CCc1ccccc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.276085346,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-133,MAT-POS-b5746674,COc1ccc(Cn2c(=O)[nH]c(=O)c3cc(C(=O)OC(C)C)c(C)nc32)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.284969583,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-134,MAT-POS-b5746674,COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.29399956,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-135,MAT-POS-b5746674,CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CC)c2nc1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.27868759,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5746674-136,MAT-POS-b5746674,COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Second submission of compounds from Weizmann HTS screen chosen for follow up IC50 measurements by Ed Griffen. These compounds all showed good single-shot inhibition in two different measurements,,,,,,,,,,FALSE,FALSE,2.169604203,0,0,,21/07/2020,,,-1,3,FALSE,862,165,196,28,28,DOCKING,14.75195402,10.82447701,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-ad2ff052-1,MAR-UCB-ad2ff052,Cc1ccncc1NC(=O)N(C)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Mark Calmiano,TRUE,TRUE,FALSE,FALSE,FALSE,"Merge Between TRY-UNI-2eddb1ff-7 and JOR-UNI-2fc98d0b-12 crystal structures to access P1, P2, P1' and P3 pockets.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.216320193,0.3120786,3,,22/07/2020,25/07/2020,,-1,3,FALSE,120,2,115,15,15,MANUAL,4.14,15.975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-ad2ff052-2,MAR-UCB-ad2ff052,CCN(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,"Merge Between TRY-UNI-2eddb1ff-7 and JOR-UNI-2fc98d0b-12 crystal structures to access P1, P2, P1' and P3 pockets.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.233842176,0.30842066,3,,22/07/2020,,,-1,3,FALSE,120,2,115,15,15,MANUAL,4.14,15.975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-13203bf4-1,MAT-POS-13203bf4,Cn1cnc(C#CC2(NC(=O)Nc3cccnc3)CC2)c1,,Matt PostEra,FALSE,FALSE,FALSE,FALSE,FALSE,Wuxi sent molecule based on CHR-SOS-6c45c019-16 without the methyl.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.06579439,0.13034527,1,,22/07/2020,,,-1,3,FALSE,1,1,69,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-1,MAT-POS-2492181e,Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.008195548,0,0,,22/07/2020,,17/11/2020,4,3,FALSE,862,19,467,187,187,MANUAL_POSSIBLY,66.83924731,27.88806774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-2,MAT-POS-2492181e,Cn1cc(NC(=O)NCCN2CCCC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits.,,,,,,,,,,FALSE,FALSE,2.116478235,0,0,,22/07/2020,,,-1,3,FALSE,862,19,80,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-3,MAT-POS-2492181e,CCCN(CCC)CCNC(=O)Nc1cn(C)c(=O)c2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits.,,,,,,,,,,FALSE,FALSE,2.306853214,0,0,,22/07/2020,,,-1,3,FALSE,862,19,80,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-4,MAT-POS-2492181e,CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.139089142,0,0,,22/07/2020,,17/11/2020,4,3,FALSE,862,19,467,187,187,MANUAL_POSSIBLY,66.83924731,27.88806774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-5,MAT-POS-2492181e,Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.25165236,0,0,,22/07/2020,,17/11/2020,4,3,FALSE,862,19,467,187,187,MANUAL_POSSIBLY,66.83924731,27.88806774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-6,MAT-POS-2492181e,CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits. Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.33059025,0,0,,22/07/2020,,17/11/2020,4,3,FALSE,862,19,467,187,187,MANUAL_POSSIBLY,66.83924731,27.88806774,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-7,MAT-POS-2492181e,CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits.,,,,,,,,,,FALSE,FALSE,2.317420592,0,0,,22/07/2020,,,-1,3,FALSE,862,19,80,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-8,MAT-POS-2492181e,CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.297668928,0,0,,22/07/2020,,,-1,3,FALSE,862,19,80,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-9,MAT-POS-2492181e,CC(C)Cn1cc(NC(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.286205203,0,0,,22/07/2020,,,-1,3,FALSE,862,19,80,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-10,MAT-POS-2492181e,CC(C)Cn1cc(NC(=O)NCCCN2CCCCC2C)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits.,,,,,,,,,,FALSE,FALSE,2.818610769,0,0,,22/07/2020,,,-1,3,FALSE,862,19,80,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2492181e-12,MAT-POS-2492181e,CCCN(CCC)CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ed Griffen's choices for quinolone urea follow-ups from the Weizmann HTS hits.,,,,,,,,,,FALSE,FALSE,2.407643048,0,0,,22/07/2020,,,-1,3,FALSE,862,19,80,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-f9b26152-1,LOR-NOR-f9b26152,COc1ccc2c(c1F)NC(=O)C2=O,,Lori Ferrins,FALSE,TRUE,TRUE,FALSE,FALSE,"Molecule that is similar to LOR-NOR-30067bb9-14, and was shipped by Enamine",,,,,,,,,Isatins,FALSE,FALSE,2.48906844,0,0,,22/07/2020,,21/07/2020,3,3,FALSE,34,1,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WEI-UNI-64684f14-1,WEI-UNI-64684f14,O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1,,Weixiao Song,FALSE,FALSE,FALSE,FALSE,FALSE,"By comparing sequence and structure between SARS-CoV-2 main protease (Mpro) and Southampton 3C protease, we found that the active sites are similar and both of them have an cysteine at the active site. These ligands were designed for 3C protease. However, interestingly in docking experiments these ligands show higher affinity for the SARS-CoV-2 main protease than they do for the norovirus protease",,,,,,,,,,FALSE,FALSE,3.913785151,0,0,,22/07/2020,,,-1,3,FALSE,4,4,402,62,62,DOCKING,14.69881119,12.87549301,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WEI-UNI-64684f14-2,WEI-UNI-64684f14,COC(=O)c1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C,,Weixiao Song,FALSE,FALSE,FALSE,FALSE,FALSE,"By comparing sequence and structure between SARS-CoV-2 main protease (Mpro) and Southampton 3C protease, we found that the active sites are similar and both of them have an cysteine at the active site. These ligands were designed for 3C protease. However, interestingly in docking experiments these ligands show higher affinity for the SARS-CoV-2 main protease than they do for the norovirus protease",,,,,,,,,,FALSE,FALSE,2.903562609,0,0,,22/07/2020,,,-1,3,FALSE,4,4,402,62,62,DOCKING,14.69881119,12.87549301,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WEI-UNI-64684f14-3,WEI-UNI-64684f14,O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1,,Weixiao Song,FALSE,FALSE,FALSE,FALSE,FALSE,"By comparing sequence and structure between SARS-CoV-2 main protease (Mpro) and Southampton 3C protease, we found that the active sites are similar and both of them have an cysteine at the active site. These ligands were designed for 3C protease. However, interestingly in docking experiments these ligands show higher affinity for the SARS-CoV-2 main protease than they do for the norovirus protease",,,,,,,,,,FALSE,FALSE,1.903868379,0,0,,22/07/2020,,,-1,3,FALSE,4,4,402,62,62,DOCKING,14.69881119,12.87549301,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WEI-UNI-64684f14-4,WEI-UNI-64684f14,O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1,,Weixiao Song,FALSE,FALSE,FALSE,FALSE,FALSE,"By comparing sequence and structure between SARS-CoV-2 main protease (Mpro) and Southampton 3C protease, we found that the active sites are similar and both of them have an cysteine at the active site. These ligands were designed for 3C protease. However, interestingly in docking experiments these ligands show higher affinity for the SARS-CoV-2 main protease than they do for the norovirus protease",,,,,,,,,,FALSE,FALSE,4.202453029,0,0,,22/07/2020,,,-1,3,FALSE,4,4,402,62,62,DOCKING,14.69881119,12.87549301,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f073a5ff-1,EDJ-MED-f073a5ff,CC(NC(=O)C=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Highly potent covalent compound DAV-CRI-14a23e73-1 analogues, Substitute Cl for aldehyde suggested by Nir London, other suggestions derived from table 2: https://doi. org/10. 1038/s41422-020-0356-z.",,,,,,,,,,FALSE,FALSE,2.745787236,0.23444788,2,,22/07/2020,24/07/2020,,-1,3,FALSE,770,4,198,26,26,MANUAL_POSSIBLY,12.07833333,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f073a5ff-2,EDJ-MED-f073a5ff,CC(NC(=O)C(N)=O)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Highly potent covalent compound DAV-CRI-14a23e73-1 analogues, Substitute Cl for aldehyde suggested by Nir London, other suggestions derived from table 2: https://doi. org/10. 1038/s41422-020-0356-z.",,,,,,,,,,FALSE,FALSE,2.68143743,0.23017927,2,,22/07/2020,24/07/2020,,-1,3,FALSE,770,4,198,26,26,MANUAL_POSSIBLY,12.07833333,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f073a5ff-3,EDJ-MED-f073a5ff,CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Highly potent covalent compound DAV-CRI-14a23e73-1 analogues, Substitute Cl for aldehyde suggested by Nir London, other suggestions derived from table 2: https://doi. org/10. 1038/s41422-020-0356-z.",,,,,,,,,,FALSE,FALSE,2.790289187,0.23143196,2,,22/07/2020,,,-1,3,FALSE,770,4,198,26,26,MANUAL_POSSIBLY,12.07833333,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f073a5ff-4,EDJ-MED-f073a5ff,CC(NC(=O)C(=O)NC1CC1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Highly potent covalent compound DAV-CRI-14a23e73-1 analogues, Substitute Cl for aldehyde suggested by Nir London, other suggestions derived from table 2: https://doi. org/10. 1038/s41422-020-0356-z.",,,,,,,,,,FALSE,FALSE,2.712010008,0.22955818,2,,22/07/2020,,,-1,3,FALSE,770,4,198,26,26,MANUAL_POSSIBLY,12.07833333,16.73211667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-a364e151-1,EDJ-MED-a364e151,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Improve on ADA-UCB-6c2cb422-1 by increasing electron density from benzo ring to improve stacking over Glu 166 & ASN 142 Also increase H-bond strength to His 163. First suggestion from Tatiana Matviyuk,99.5,4.002176919,,x11431,x11431,x11431,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.188653709,0,0,23/07/2020,23/07/2020,25/07/2020,12/08/2020,3,3,FALSE,770,3,203,30,30,MANUAL_POSSIBLY,9.631515152,13.54611212,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-a364e151-2,EDJ-MED-a364e151,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCO2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Improve on ADA-UCB-6c2cb422-1 by increasing electron density from benzo ring to improve stacking over Glu 166 & ASN 142 Also increase H-bond strength to His 163. First suggestion from Tatiana Matviyuk,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.345028992,0.2005076,2,,23/07/2020,,,-1,3,FALSE,770,3,203,30,30,MANUAL_POSSIBLY,9.631515152,13.54611212,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-a364e151-3,EDJ-MED-a364e151,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Improve on ADA-UCB-6c2cb422-1 by increasing electron density from benzo ring to improve stacking over Glu 166 & ASN 142 Also increase H-bond strength to His 163. First suggestion from Tatiana Matviyuk,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.32979935,0.22922485,2,,23/07/2020,,,-1,3,FALSE,770,3,203,30,30,MANUAL_POSSIBLY,9.631515152,13.54611212,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-1,MEL-NAT-8c3652c8,CN1C[C@@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,3.167229429,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-2,MEL-NAT-8c3652c8,CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1c(C)c3ccccc3[nH]c1=O)CC2,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,3.831564535,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-3,MEL-NAT-8c3652c8,COc1ccc(F)c2[nH]c(C(=O)N3CCNC(=O)CC3)cc12,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,2.443495814,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-4,MEL-NAT-8c3652c8,CC1(C)C[C@H](NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c2ccc(F)cc2O1,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,2.894166867,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-5,MEL-NAT-8c3652c8,NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.809806528,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-6,MEL-NAT-8c3652c8,COc1ccc(C2(CNC(=O)[C@@H]3CN(C)C(=O)c4ccccc43)CCOCC2)cc1,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,3.008332023,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-7,MEL-NAT-8c3652c8,Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)N(CC(=O)N3CC[C@H]4COC[C@H]4C3)C1=O)C2,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,3.800094286,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-8,MEL-NAT-8c3652c8,O=C(N[C@@H]1CCCc2sccc21)c1ccc(=O)n(-c2ccccc2)n1,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,2.707714265,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-9,MEL-NAT-8c3652c8,O=C(NC1(c2cccc(Cl)c2)CCCC1)[C@@H]1CCc2[nH]ncc2C1,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,3.223095655,0,0,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MEL-NAT-8c3652c8-10,MEL-NAT-8c3652c8,C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@H]1CCCN(C(=O)[C@@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)C1,,MElizabeth Sobhia,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were identified as hits/probable inhibitors of main protease of SARS-Co-V-2. The PDB structure 6Y2G was used for the study. Schrodinger Drug Discovery Suite was used for all the calculations and analysis. Our hands on experience in CADD combined with structure based strategies that include, structural and binding analysis, molecular surface analysis, pharmacophoric features, molecular docking, WaterMap calculations and WaterMap scoring following by virtual screening studies were used to obtain these molecules. Enamine database was used for screening purposes",,,,,,,,,,FALSE,FALSE,3.735628042,0.27898932,2,,23/07/2020,,,-1,3,FALSE,10,10,588,81,81,DOCKING,14.46016867,11.87925759,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-901e9a10-1,RAL-THA-901e9a10,Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.952389147,0.22189887,1,,23/07/2020,,,-1,3,FALSE,217,6,220,31,31,MANUAL_POSSIBLY,18.95,15.29764286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-901e9a10-2,RAL-THA-901e9a10,Cc1ccncc1NC(=O)Cc1cc(F)cc(OC2CC(=O)N2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.988560674,0.2481883,2,,23/07/2020,,,-1,3,FALSE,217,6,220,31,31,MANUAL_POSSIBLY,18.95,15.29764286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-901e9a10-4,RAL-THA-901e9a10,C#Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.230595406,0.19149888,1,,23/07/2020,,,-1,3,FALSE,217,6,220,31,31,MANUAL_POSSIBLY,18.95,15.29764286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-901e9a10-5,RAL-THA-901e9a10,COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.944292549,0.26005238,2,,23/07/2020,,,-1,3,FALSE,217,6,220,31,31,MANUAL_POSSIBLY,18.95,15.29764286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-901e9a10-6,RAL-THA-901e9a10,CCc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.004643977,0.1632835,1,,23/07/2020,,,-1,3,FALSE,217,6,220,31,31,MANUAL_POSSIBLY,18.95,15.29764286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-901e9a10-8,RAL-THA-901e9a10,Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta-lactam TRY-UNI-2eddb1ff-7 (pIC50 = 5. 4 in the fluorescence protease assay): Exploration of substituents projecting into the P2 pocket, i. e. , replacement of chloro by small and medium-sized subsituents",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.888624509,0.2524014,2,,23/07/2020,,,-1,3,FALSE,217,6,220,31,31,MANUAL_POSSIBLY,18.95,15.29764286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-1,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.441057005,0.13672748,1,23/07/2020,23/07/2020,16/08/2020,13/10/2020,4,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-2,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",37,4.431798276,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.472478159,0.13800754,1,23/07/2020,23/07/2020,16/08/2020,28/10/2020,4,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-3,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.416905082,0.13693757,1,,23/07/2020,,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-4,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.461949313,0.13688254,1,,23/07/2020,,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-5,RAL-THA-6b94ceba,CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",41.3,4.384049948,,x11801,x11801,x11801,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.125363571,0,0,23/07/2020,23/07/2020,16/08/2020,01/10/2020,4,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-6,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.088395345,0.16704561,2,,23/07/2020,16/08/2020,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-7,RAL-THA-6b94ceba,CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",51.8,4.28567024,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.088036598,0.16481884,2,23/07/2020,23/07/2020,16/08/2020,21/10/2020,4,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-8,RAL-THA-6b94ceba,COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.185979532,0.17820512,2,,23/07/2020,,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-9,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.408499913,0.13231401,1,23/07/2020,23/07/2020,16/08/2020,21/10/2020,4,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-10,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnc[nH]2)c1,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.714095018,0.14816877,1,,23/07/2020,16/08/2020,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-11,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.420757955,0.14188051,1,,23/07/2020,,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-12,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",16.6,4.779891912,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.262265671,0.17520668,2,23/07/2020,23/07/2020,16/08/2020,01/10/2020,4,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-13,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",14.6,4.835647144,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.189587203,0,0,23/07/2020,23/07/2020,16/08/2020,22/09/2020,4,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-14,RAL-THA-6b94ceba,CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.241825487,0.08913037,1,,23/07/2020,16/08/2020,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-15,RAL-THA-6b94ceba,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.330513399,0.16815284,2,,23/07/2020,,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6b94ceba-16,RAL-THA-6b94ceba,CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of beta lactam TRY-UNI-2eddb1ff-7: beta-lactam replacements, generally retaining the H-bond donor proximal to the phenyl ring. Relative synthetic ease taken into account",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.371700636,0.18679,2,,23/07/2020,,,-1,3,FALSE,217,16,181,24,24,MANUAL_POSSIBLY,13.14,13.66313704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-1,MAT-POS-3b92565d,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders. More close analogs around VLA-UCB-1dbca3b4-15. Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,1.2,5.920818754,,x11609,x11609,x11609,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,1.969895717,0,0,23/07/2020,23/07/2020,11/09/2020,22/09/2020,4,3,FALSE,862,11,521,216,216,MANUAL_POSSIBLY,72.1628,27.68855,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-5,MAT-POS-3b92565d,COc1cc(Cl)cc(CC(=O)Nc2cc(=O)[nH]c3ccccc23)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.093806786,0.085741125,1,,23/07/2020,,,-1,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-6,MAT-POS-3b92565d,O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cc(=O)[nH]c2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,83.3,4.079354999,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.032624734,0.26573646,3,23/07/2020,23/07/2020,25/07/2020,01/09/2020,4,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-7,MAT-POS-3b92565d,COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.059501566,0.08239442,1,,23/07/2020,,,-1,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-8,MAT-POS-3b92565d,COc1cc(Cl)cc(CC(=O)Nc2cn(C)c(=O)c3ccccc23)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.122161346,0.08509148,1,,23/07/2020,,,-1,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-9,MAT-POS-3b92565d,Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.052236369,0.27314088,3,,23/07/2020,,,-1,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-10,MAT-POS-3b92565d,COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.153028852,0.054119255,0,,23/07/2020,,,-1,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-11,MAT-POS-3b92565d,COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.22265083,0.05415933,0,,23/07/2020,,,-1,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b92565d-13,MAT-POS-3b92565d,O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Easy to make molecules from Enamine building blocks that probe the p1-p2 site binders,,,,,,,,,,FALSE,FALSE,1.844939963,0.053294,0,,23/07/2020,,,-1,3,FALSE,862,11,87,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-a125ac6f-1,WIL-UNI-a125ac6f,C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1,,William Mccorkindale,TRUE,TRUE,FALSE,FALSE,FALSE,Optimisation of the Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.037027648,0.1711967,1,,23/07/2020,24/07/2020,,-1,3,FALSE,104,2,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-a125ac6f-2,WIL-UNI-a125ac6f,C=CC(=O)N(c1cccc(Br)c1)C(C(=O)NCC)c1cnccc1CO,,William Mccorkindale,TRUE,TRUE,FALSE,FALSE,FALSE,Optimisation of the Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.202572945,0.377272,3,,23/07/2020,19/08/2020,,-1,3,FALSE,104,2,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c9c1e0d8-1,PET-UNK-c9c1e0d8,O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Structural analogs for mapping structure-activity relationship There are 4 structural analogs of ADA-UCB-6c2cb422-1 in this set of designs. The [Cl->Br] analog is included to to investigate potency differences between the two halogen substituents. The [Cl->C#C] is included because the ethynyl substituent is,effectively an 'elongated chloro' that can penetrate more deeply into the P2 pocket (alternatively think of it as like a nitrile but with a smaller desolvation penalty). I've also included two cyclic analogs. These had been designed for linking a 'reversible' warhead for targeting the catalytic cysteine. However, I believe that they are still potentially useful even if the 'reversible' warhead is not used because linking any sp3 carbon to the amide nitrogen is expected to 'flip' the amide geometry. One question that they are designed to address is which of the 5 and 6-membered rings better positions the P1 and P2 substituents (I currently favor the 6-membered ring). I am assuming that racemates would be synthesized for these compounds",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.928164427,0.053058367,0,,23/07/2020,,,-1,3,FALSE,620,5,1057,166,166,MANUAL,13.76021429,11.75932857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c9c1e0d8-2,PET-UNK-c9c1e0d8,C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"Structural analogs for mapping structure-activity relationship There are 4 structural analogs of ADA-UCB-6c2cb422-1 in this set of designs. The [Cl->Br] analog is included to to investigate potency differences between the two halogen substituents. The [Cl->C#C] is included because the ethynyl substituent is,effectively an 'elongated chloro' that can penetrate more deeply into the P2 pocket (alternatively think of it as like a nitrile but with a smaller desolvation penalty). I've also included two cyclic analogs. These had been designed for linking a 'reversible' warhead for targeting the catalytic cysteine. However, I believe that they are still potentially useful even if the 'reversible' warhead is not used because linking any sp3 carbon to the amide nitrogen is expected to 'flip' the amide geometry. One question that they are designed to address is which of the 5 and 6-membered rings better positions the P1 and P2 substituents (I currently favor the 6-membered ring). I am assuming that racemates would be synthesized for these compounds",9.38,5.027797162,,x11458,x11458,x11458,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.16309403,0,0,24/07/2020,24/07/2020,30/07/2020,19/08/2020,3,3,FALSE,620,5,1057,166,166,MANUAL,13.76021429,11.75932857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c9c1e0d8-3,PET-UNK-c9c1e0d8,O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"Structural analogs for mapping structure-activity relationship There are 4 structural analogs of ADA-UCB-6c2cb422-1 in this set of designs. The [Cl->Br] analog is included to to investigate potency differences between the two halogen substituents. The [Cl->C#C] is included because the ethynyl substituent is,effectively an 'elongated chloro' that can penetrate more deeply into the P2 pocket (alternatively think of it as like a nitrile but with a smaller desolvation penalty). I've also included two cyclic analogs. These had been designed for linking a 'reversible' warhead for targeting the catalytic cysteine. However, I believe that they are still potentially useful even if the 'reversible' warhead is not used because linking any sp3 carbon to the amide nitrogen is expected to 'flip' the amide geometry. One question that they are designed to address is which of the 5 and 6-membered rings better positions the P1 and P2 substituents (I currently favor the 6-membered ring). I am assuming that racemates would be synthesized for these compounds",1.14,5.943095149,,P0019,P0019,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.740193238,0.20117931,1,24/07/2020,24/07/2020,02/11/2020,09/12/2020,5,3,FALSE,620,5,1057,166,166,MANUAL,13.76021429,11.75932857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c9c1e0d8-4,PET-UNK-c9c1e0d8,O=C1C(c2cccc(Cl)c2)CCN1c1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"Structural analogs for mapping structure-activity relationship There are 4 structural analogs of ADA-UCB-6c2cb422-1 in this set of designs. The [Cl->Br] analog is included to to investigate potency differences between the two halogen substituents. The [Cl->C#C] is included because the ethynyl substituent is,effectively an 'elongated chloro' that can penetrate more deeply into the P2 pocket (alternatively think of it as like a nitrile but with a smaller desolvation penalty). I've also included two cyclic analogs. These had been designed for linking a 'reversible' warhead for targeting the catalytic cysteine. However, I believe that they are still potentially useful even if the 'reversible' warhead is not used because linking any sp3 carbon to the amide nitrogen is expected to 'flip' the amide geometry. One question that they are designed to address is which of the 5 and 6-membered rings better positions the P1 and P2 substituents (I currently favor the 6-membered ring). I am assuming that racemates would be synthesized for these compounds. Constrain to amide linker or 3-aminopyridine series.",1.27,5.896196279,,P0010,P0010,N0066,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.766468561,0.23162235,1,24/07/2020,24/07/2020,25/07/2020,06/10/2020,4,3,FALSE,620,5,2229,909,,MANUAL_POSSIBLY,340.4795806,63.24869161,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-06d94977-1,EDJ-MED-06d94977,CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Half structures of benzothiazole series to understand if the aniline portion is deflecting ideal binding of the P1-P2 parts,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.099496307,0,0,24/07/2020,24/07/2020,25/07/2020,26/08/2020,3,3,FALSE,770,2,125,19,19,MANUAL_POSSIBLY,44.53857143,15.61164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-06d94977-2,EDJ-MED-06d94977,CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Half structures of benzothiazole series to understand if the aniline portion is deflecting ideal binding of the P1-P2 parts,99.5,4.002176919,,x11432,x11432,x11432,Benzotriazole,,,FALSE,FALSE,1.984369511,0.053344462,0,24/07/2020,24/07/2020,25/07/2020,12/08/2020,3,3,FALSE,770,2,125,19,19,MANUAL_POSSIBLY,44.53857143,15.61164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8698005e-1,EDJ-MED-8698005e,CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Des-Cl analogue of DAV-CRI-14a23e73-1 designed to see the affinity without the electrophilic warhead and to understand the potency of DAV-CRI-14a23e73-1,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.494917286,0,0,24/07/2020,24/07/2020,25/07/2020,19/08/2020,3,3,FALSE,770,1,154,20,20,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-976da9a6-1,EDJ-MED-976da9a6,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCC2,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of ADA-UCB-6c2cb422-1 designed to be better HBA to His 163.,12,4.920818754,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.387722813,0,0,24/07/2020,24/07/2020,25/07/2020,04/11/2020,4,3,FALSE,770,2,72,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-976da9a6-2,EDJ-MED-976da9a6,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCO2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of ADA-UCB-6c2cb422-1 designed to be better HBA to His 163.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.344261779,0.15057227,1,,24/07/2020,,,-1,3,FALSE,770,2,72,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fc75a7c-1,JOH-UNI-6fc75a7c,O=C(Oc1nccs1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Can the pyridine be replaced? Thiazole might enable molecule to be conformationally restricted by sigma hole effect of sulphur? A few methyls added as ""soft"" metabolism spots for thiazoles and chlorine bioisosteres",,,,,,,,,,FALSE,FALSE,2.512278582,0.09038864,1,,24/07/2020,,,-1,3,FALSE,251,5,216,32,32,MANUAL_POSSIBLY,13.12523342,13.43257371,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fc75a7c-2,JOH-UNI-6fc75a7c,O=C(Oc1cnc(Cl)s1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Can the pyridine be replaced? Thiazole might enable molecule to be conformationally restricted by sigma hole effect of sulphur? A few methyls added as ""soft"" metabolism spots for thiazoles and chlorine bioisosteres",,,,,,,,,,FALSE,FALSE,2.68618229,0.11353005,1,,24/07/2020,,,-1,3,FALSE,251,5,216,32,32,MANUAL_POSSIBLY,13.12523342,13.43257371,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fc75a7c-3,JOH-UNI-6fc75a7c,Cc1ncsc1OC(=O)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Can the pyridine be replaced? Thiazole might enable molecule to be conformationally restricted by sigma hole effect of sulphur? A few methyls added as ""soft"" metabolism spots for thiazoles and chlorine bioisosteres",,,,,,,,,,FALSE,FALSE,2.612826964,0.11448065,1,,24/07/2020,,,-1,3,FALSE,251,5,216,32,32,MANUAL_POSSIBLY,13.12523342,13.43257371,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fc75a7c-4,JOH-UNI-6fc75a7c,Cc1nc(C)c(OC(=O)c2cccc3[nH]ccc23)s1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Can the pyridine be replaced? Thiazole might enable molecule to be conformationally restricted by sigma hole effect of sulphur? A few methyls added as ""soft"" metabolism spots for thiazoles and chlorine bioisosteres",,,,,,,,,,FALSE,FALSE,2.561366892,0.18151662,1,,24/07/2020,,,-1,3,FALSE,251,5,216,32,32,MANUAL_POSSIBLY,13.12523342,13.43257371,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fc75a7c-5,JOH-UNI-6fc75a7c,O=C(Oc1scnc1Cl)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Can the pyridine be replaced? Thiazole might enable molecule to be conformationally restricted by sigma hole effect of sulphur? A few methyls added as ""soft"" metabolism spots for thiazoles and chlorine bioisosteres",,,,,,,,,,FALSE,FALSE,2.748450041,0.19699283,2,,24/07/2020,,,-1,3,FALSE,251,5,216,32,32,MANUAL_POSSIBLY,13.12523342,13.43257371,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-f0df842c-1,JOH-UNI-f0df842c,O=C(Oc1cc(Cl)cnc1C(F)F)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Indole to benzimidazole etc replacement. Bioisosteres of ester (may establish non covalency) CHF2 is a useful aldehyde oxidase ""litmus test"". usually you can simply stire the pyr with a small amount of Baran's reagent and look for a +50 in LC-MS. If this is quite significant, it's likely to be an AO substrate. However, the CHF2 might be then an AO blocker so worth testing. might also get rid of usual p450 issues with pyridines",,,,,,,,,activated-ester,FALSE,FALSE,2.597994325,0.24663772,1,,24/07/2020,,,-1,3,FALSE,251,2,430,77,77,MANUAL_POSSIBLY,7.914166667,11.40333333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-f0df842c-4,JOH-UNI-f0df842c,Clc1cncc2nc(-c3cccc4[nH]ccc34)oc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Indole to benzimidazole etc replacement. Bioisosteres of ester (may establish non covalency) CHF2 is a useful aldehyde oxidase ""litmus test"". usually you can simply stire the pyr with a small amount of Baran's reagent and look for a +50 in LC-MS. If this is quite significant, it's likely to be an AO substrate. However, the CHF2 might be then an AO blocker so worth testing. might also get rid of usual p450 issues with pyridines",,,,,,,,,,FALSE,FALSE,2.550898669,0.12575829,1,,24/07/2020,,,-1,3,FALSE,251,2,430,77,77,MANUAL_POSSIBLY,7.914166667,11.40333333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c314995a-1,EDJ-MED-c314995a,O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Hybrid of potent isoquinoline and cyclohexyl urea. Docking and alignment of ideas to existing compounds and crystal structures.,0.261,6.583359493,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.386066007,0.16190681,1,25/07/2020,25/07/2020,25/07/2020,01/10/2020,4,3,FALSE,770,2,267,108,108,MANUAL_POSSIBLY,37.5433945,23.8188633,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c66144cb-1,MIC-UNK-c66144cb,O=C(Nc1cncc2ccccc12)C(CCc1cccc(F)c1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinoline analogues of JOR-UNI-2f98d0b-12. If it turns out that amides are hydrolized, maybe sulfoxides may be worthwhile. Ureas carry come conformational penalty compared to amides (compare TRY-UNI-714a760b-12 - urea - 64µM, TRY-UNI-714a740b-6 - amide - 24µM, EDJ-MED-49816e9b-1 - other amide - 29µM) so one could expect that amides should be more potent. Sulfoxides are still more flexible All of these compounds can be prepared in short sequence from appropiate chalcones which in turn can be made from aldehydes and 3-chloroacetophenone. Isoquinoline part can be supplied as either 4-aminoisoquinoline or 4-chloromethylisoquinoline",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.68573148,0.17296794,1,,25/07/2020,,,-1,3,FALSE,287,5,635,90,90,MANUAL_POSSIBLY,12.49736842,12.05837368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c66144cb-2,MIC-UNK-c66144cb,O=C(Nc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinoline analogues of JOR-UNI-2f98d0b-12. If it turns out that amides are hydrolized, maybe sulfoxides may be worthwhile. Ureas carry come conformational penalty compared to amides (compare TRY-UNI-714a760b-12 - urea - 64µM, TRY-UNI-714a740b-6 - amide - 24µM, EDJ-MED-49816e9b-1 - other amide - 29µM) so one could expect that amides should be more potent. Sulfoxides are still more flexible All of these compounds can be prepared in short sequence from appropiate chalcones which in turn can be made from aldehydes and 3-chloroacetophenone. Isoquinoline part can be supplied as either 4-aminoisoquinoline or 4-chloromethylisoquinoline",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.642576043,0.1695797,1,,25/07/2020,,,-1,3,FALSE,287,5,635,90,90,MANUAL_POSSIBLY,12.49736842,12.05837368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c66144cb-4,MIC-UNK-c66144cb,[O-][S+](Cc1cncc2ccccc12)C(CCc1cccc(F)c1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinoline analogues of JOR-UNI-2f98d0b-12. If it turns out that amides are hydrolized, maybe sulfoxides may be worthwhile. Ureas carry come conformational penalty compared to amides (compare TRY-UNI-714a760b-12 - urea - 64µM, TRY-UNI-714a740b-6 - amide - 24µM, EDJ-MED-49816e9b-1 - other amide - 29µM) so one could expect that amides should be more potent. Sulfoxides are still more flexible All of these compounds can be prepared in short sequence from appropiate chalcones which in turn can be made from aldehydes and 3-chloroacetophenone. Isoquinoline part can be supplied as either 4-aminoisoquinoline or 4-chloromethylisoquinoline",,,,,,,,,,FALSE,FALSE,3.596855186,0.8237782,,,25/07/2020,,,-1,3,FALSE,287,5,635,90,90,MANUAL_POSSIBLY,12.49736842,12.05837368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c66144cb-5,MIC-UNK-c66144cb,[O-][S+](Cc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinoline analogues of JOR-UNI-2f98d0b-12. If it turns out that amides are hydrolized, maybe sulfoxides may be worthwhile. Ureas carry come conformational penalty compared to amides (compare TRY-UNI-714a760b-12 - urea - 64µM, TRY-UNI-714a740b-6 - amide - 24µM, EDJ-MED-49816e9b-1 - other amide - 29µM) so one could expect that amides should be more potent. Sulfoxides are still more flexible All of these compounds can be prepared in short sequence from appropiate chalcones which in turn can be made from aldehydes and 3-chloroacetophenone. Isoquinoline part can be supplied as either 4-aminoisoquinoline or 4-chloromethylisoquinoline",,,,,,,,,,FALSE,FALSE,3.553699749,0.8246851,,,25/07/2020,,,-1,3,FALSE,287,5,635,90,90,MANUAL_POSSIBLY,12.49736842,12.05837368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c66144cb-6,MIC-UNK-c66144cb,[O-][S+](Cc1cncc2ccccc12)C(CCC1CCCCC1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinoline analogues of JOR-UNI-2f98d0b-12. If it turns out that amides are hydrolized, maybe sulfoxides may be worthwhile. Ureas carry come conformational penalty compared to amides (compare TRY-UNI-714a760b-12 - urea - 64µM, TRY-UNI-714a740b-6 - amide - 24µM, EDJ-MED-49816e9b-1 - other amide - 29µM) so one could expect that amides should be more potent. Sulfoxides are still more flexible All of these compounds can be prepared in short sequence from appropiate chalcones which in turn can be made from aldehydes and 3-chloroacetophenone. Isoquinoline part can be supplied as either 4-aminoisoquinoline or 4-chloromethylisoquinoline",,,,,,,,,,FALSE,FALSE,3.683695075,0.88231957,,,25/07/2020,,,-1,3,FALSE,287,5,635,90,90,MANUAL_POSSIBLY,12.49736842,12.05837368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-7a6e29a5-1,JOH-UNI-7a6e29a5,OC(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Very loosely. T. S. inhibitor principle. If the ester is hydrolysed in MPro is there a chance of ""trapping"" a transition state like intermediate? Will need some effective P1, P2 etc groups and correct stereochemistry but might be an option?.",,,,,,,,,,FALSE,FALSE,2.778827259,0.23554944,1,,27/07/2020,,,-1,3,FALSE,251,5,255,40,40,MANUAL_POSSIBLY,6.526727273,11.25025273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-7a6e29a5-2,JOH-UNI-7a6e29a5,[O-][S+](Cc1cncc(Cl)c1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Very loosely. T. S. inhibitor principle. If the ester is hydrolysed in MPro is there a chance of ""trapping"" a transition state like intermediate? Will need some effective P1, P2 etc groups and correct stereochemistry but might be an option?.",,,,,,,,,,FALSE,FALSE,3.749699427,0.60547227,,,27/07/2020,,,-1,3,FALSE,251,5,255,40,40,MANUAL_POSSIBLY,6.526727273,11.25025273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-7a6e29a5-3,JOH-UNI-7a6e29a5,OB(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Very loosely. T. S. inhibitor principle. If the ester is hydrolysed in MPro is there a chance of ""trapping"" a transition state like intermediate? Will need some effective P1, P2 etc groups and correct stereochemistry but might be an option?.",,,,,,,,,,FALSE,FALSE,3.138073279,0.5660929,,,27/07/2020,,,-1,3,FALSE,251,5,255,40,40,MANUAL_POSSIBLY,6.526727273,11.25025273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-7a6e29a5-4,JOH-UNI-7a6e29a5,[O-][S+](Nc1cncc(Cl)c1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Very loosely. T. S. inhibitor principle. If the ester is hydrolysed in MPro is there a chance of ""trapping"" a transition state like intermediate? Will need some effective P1, P2 etc groups and correct stereochemistry but might be an option?.",,,,,,,,,,FALSE,FALSE,3.828479007,0.5679401,,,27/07/2020,,,-1,3,FALSE,251,5,255,40,40,MANUAL_POSSIBLY,6.526727273,11.25025273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-7a6e29a5-5,JOH-UNI-7a6e29a5,O=C(c1cccc2[nH]ccc12)C(c1cncc(Cl)c1)C(F)(F)F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Very loosely. T. S. inhibitor principle. If the ester is hydrolysed in MPro is there a chance of ""trapping"" a transition state like intermediate? Will need some effective P1, P2 etc groups and correct stereochemistry but might be an option?.",,,,,,,,,,FALSE,FALSE,3.203747892,0.23976277,1,,27/07/2020,,,-1,3,FALSE,251,5,255,40,40,MANUAL_POSSIBLY,6.526727273,11.25025273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8df914d1-2,PET-UNK-8df914d1,O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"Present aza nitrogen with increased hydrogen bond basicity to S1 subsite while maintaining non-coplanar orientation of heteroaromatic ring with amide Five analogs of ADA-UCB-6c2cb422-1 for which the hydrogen bond basicity of the P1 heteroaryl nitrogen is expected to be greater than that of the isoquinoline nitrogen. In the bound conformations of compounds like this, the planes of the P1 heteroaromatic ring and amide are approximately orthogonal and so these analogs have been designed to favor this orthogonal orientation. I would anticipate an increased risk of CYP inhibition for aza nitrogen in a 5-membered ring",8.03,5.095284455,,P2007,P2007,x11454,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.172647891,0,0,28/07/2020,28/07/2020,30/07/2020,19/08/2020,3,3,FALSE,620,4,620,94,94,MANUAL_POSSIBLY,19.32347079,12.89105808,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8df914d1-3,PET-UNK-8df914d1,Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Present aza nitrogen with increased hydrogen bond basicity to S1 subsite while maintaining non-coplanar orientation of heteroaromatic ring with amide Five analogs of ADA-UCB-6c2cb422-1 for which the hydrogen bond basicity of the P1 heteroaryl nitrogen is expected to be greater than that of the isoquinoline nitrogen. In the bound conformations of compounds like this, the planes of the P1 heteroaromatic ring and amide are approximately orthogonal and so these analogs have been designed to favor this orthogonal orientation. I would anticipate an increased risk of CYP inhibition for aza nitrogen in a 5-membered ring",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.99286578,0.053325836,0,,28/07/2020,,,-1,3,FALSE,620,4,620,94,94,MANUAL_POSSIBLY,19.32347079,12.89105808,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8df914d1-4,PET-UNK-8df914d1,Cn1cncc1NC(=O)Cc1cccc(Cl)c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"Present aza nitrogen with increased hydrogen bond basicity to S1 subsite while maintaining non-coplanar orientation of heteroaromatic ring with amide Five analogs of ADA-UCB-6c2cb422-1 for which the hydrogen bond basicity of the P1 heteroaryl nitrogen is expected to be greater than that of the isoquinoline nitrogen. In the bound conformations of compounds like this, the planes of the P1 heteroaromatic ring and amide are approximately orthogonal and so these analogs have been designed to favor this orthogonal orientation. I would anticipate an increased risk of CYP inhibition for aza nitrogen in a 5-membered ring",93.9,4.027334408,,x11473,x11473,x11473,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.187585813,0.08144395,1,28/07/2020,28/07/2020,30/07/2020,19/08/2020,3,3,FALSE,620,4,620,94,94,MANUAL_POSSIBLY,19.32347079,12.89105808,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8df914d1-5,PET-UNK-8df914d1,O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Present aza nitrogen with increased hydrogen bond basicity to S1 subsite while maintaining non-coplanar orientation of heteroaromatic ring with amide Five analogs of ADA-UCB-6c2cb422-1 for which the hydrogen bond basicity of the P1 heteroaryl nitrogen is expected to be greater than that of the isoquinoline nitrogen. In the bound conformations of compounds like this, the planes of the P1 heteroaromatic ring and amide are approximately orthogonal and so these analogs have been designed to favor this orthogonal orientation. I would anticipate an increased risk of CYP inhibition for aza nitrogen in a 5-membered ring",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.282469456,0.089393206,1,,28/07/2020,,,-1,3,FALSE,620,4,620,94,94,MANUAL_POSSIBLY,19.32347079,12.89105808,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7be94445-1,PET-UNK-7be94445,O=C1N(c2cccc(Cl)c2)CCCN1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Cyclic analogs of ADA-UCB-6c2cb422-1. The two submitted structures are cyclic urea analogs of the lactams PET-UNK-c9c1e0d8-3 and PET-UNK-c9c1e0d8-4. I anticipate that these two cyclic ureas will be less potent than the corresponding lactams (poorer geometry) although the carbonyl oxygens are likely to be better hydrogen bond acceptors,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.235627529,0.08552593,1,,28/07/2020,,,-1,3,FALSE,620,2,336,47,47,MANUAL_POSSIBLY,11.6063522,14.04635157,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7be94445-2,PET-UNK-7be94445,O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Cyclic analogs of ADA-UCB-6c2cb422-1. The two submitted structures are cyclic urea analogs of the lactams PET-UNK-c9c1e0d8-3 and PET-UNK-c9c1e0d8-4. I anticipate that these two cyclic ureas will be less potent than the corresponding lactams (poorer geometry) although the carbonyl oxygens are likely to be better hydrogen bond acceptors,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.230661472,0.08537212,1,,28/07/2020,,,-1,3,FALSE,620,2,336,47,47,MANUAL_POSSIBLY,11.6063522,14.04635157,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3e354a91-1,PET-UNK-3e354a91,N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Occupy S1 and S2 subsites while presenting a nitrile warhead to the catalytic cysteine. This design replaces the cyclopropyltriazole of PET-UNK-67cd1298-1 with isoquinoline (the inconsistent assay results for JAG-UCB-a3ef7265-20 may be due to the cyclopropyltriazole). The structure can be regarded as a hybrid of PET-UNK-bbe8d7ff-2, PET-UNK-c9c1e0d8-3 and ADA-UCB-6c2cb422",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.38448415,0.44057512,3,,28/07/2020,,,-1,3,FALSE,620,1,373,48,48,MANUAL_POSSIBLY,12.71183908,13.85164023,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0304dea8-1,JOH-UNI-0304dea8,O=C(c1cccc2[nH]ccc12)C(F)(F)c1cncc(Cl)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,F's closer to C=O may favour C(OH)2 dihydrate formation over C=O,,,,,,,,,,FALSE,FALSE,2.705886384,0.26618958,2,,28/07/2020,,,-1,3,FALSE,251,4,66,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0304dea8-2,JOH-UNI-0304dea8,O=C(c1cccc2[nH]ccc12)C(F)c1cncc(Cl)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,F's closer to C=O may favour C(OH)2 dihydrate formation over C=O,,,,,,,,,,FALSE,FALSE,3.082577571,0.4249783,3,,28/07/2020,,,-1,3,FALSE,251,4,66,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0304dea8-3,JOH-UNI-0304dea8,O=P(O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,F's closer to C=O may favour C(OH)2 dihydrate formation over C=O,,,,,,,,,,FALSE,FALSE,3.408319271,0.76059425,,,28/07/2020,,,-1,3,FALSE,251,4,66,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0304dea8-4,JOH-UNI-0304dea8,O[Si](O)(Cc1cncc(Cl)c1)c1cccc2[nH]ccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,F's closer to C=O may favour C(OH)2 dihydrate formation over C=O,,,,,,,,,,FALSE,FALSE,3.102059115,0.5798813,,,28/07/2020,,,-1,3,FALSE,251,4,66,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-0bc33984-1,MAT-POS-0bc33984,CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Similar theme to MIC-UNK-fc94cdb5-1, MIC-UNK-fc94cdb5-1, MIC-UNK-66895286-1, MIC-UNK-66895286-3, MIC-UNK-42806bd5-1, MIC-UNK-42806bd5-2. All easy REAL space compounds",43.7,4.359518563,,,,,,,Ugi,FALSE,FALSE,3.033940492,0,0,28/07/2020,28/07/2020,28/07/2020,01/09/2020,4,3,FALSE,862,2,168,14,14,MANUAL_POSSIBLY,2.848,16.8885,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-0bc33984-2,MAT-POS-0bc33984,CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Similar theme to MIC-UNK-fc94cdb5-1, MIC-UNK-fc94cdb5-1, MIC-UNK-66895286-1, MIC-UNK-66895286-3, MIC-UNK-42806bd5-1, MIC-UNK-42806bd5-2. All easy REAL space compounds",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,3.05085142,0,0,28/07/2020,28/07/2020,28/07/2020,01/09/2020,4,3,FALSE,862,2,168,14,14,MANUAL_POSSIBLY,2.848,16.8885,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-08cd9c58-1,MIC-UNK-08cd9c58,O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12,,Michal K,FALSE,TRUE,TRUE,TRUE,TRUE,"Modification of potent quinolines. Maybe salt bridge to Glu166 or hydrogen bond to Phe140 will form. All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249.",67.1,4.17327748,,P2010,P2010,x11548,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.029018904,0.08960149,1,29/07/2020,29/07/2020,18/08/2020,09/09/2020,4,3,FALSE,287,2,813,332,332,MANUAL_POSSIBLY,107.1376712,33.20672055,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-02ae579f-1,MAT-POS-02ae579f,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Two molecules from shipment 16 from Enamine (20200729) that were not previously entered,,,,,,,,,Ugi,FALSE,FALSE,2.803060455,0,0,,29/07/2020,,29/07/2020,3,3,FALSE,862,2,89,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-02ae579f-2,MAT-POS-02ae579f,O=C(Nc1cccnc1)NC1(C#Cc2c[nH]cn2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Two molecules from shipment 16 from Enamine (20200729) that were not previously entered,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.229632241,0.13050084,1,,29/07/2020,,29/07/2020,3,3,FALSE,862,2,89,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-748c104b-1,AAR-RCN-748c104b,COc1cc(OC)nc(C#N)n1,COC1=CC(OC)=NC(C=N)=N1,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,TRUE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,x12080,x12080,,Moonshot - other active site,,,FALSE,FALSE,2.645914988,0,0,,29/07/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8971c93c-1,MIC-UNK-8971c93c,O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]c(=O)[nH]c12,,Michal K,FALSE,TRUE,FALSE,FALSE,FALSE,"Adding another hydrogen bond donor to interact in pyridine binding pocket (Phe140 or Glu166). Easier synthesis than MIC-UNK-08cd9c58. All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.472525928,0.08422886,1,,29/07/2020,18/08/2020,,-1,3,FALSE,287,2,877,361,361,MANUAL_POSSIBLY,116.6402208,34.40253912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-f488ec70-1,NIC-UNK-f488ec70,C=C1C=C(F)C(C)=C2C(C)CC3C(Cl)=C4C(=C(C)C3C12)CC(O)CC4N,,Nicolas Bruttin,FALSE,FALSE,FALSE,FALSE,FALSE,Intuition and chance make me think that these molecule can make it happen,,,,,,,,,,FALSE,FALSE,5.472533369,1,,,02/08/2020,,,-1,3,FALSE,4,1,75,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-fff5a723-1,NIC-UNK-fff5a723,C=C1c2cc(Cl)c(OC)nc2-c2cc(cc(F)c2O)-c2cc(F)c(O)c(c2)-c2nc(OC)c(Cl)cc21,,Nicolas Bruttin,FALSE,FALSE,FALSE,FALSE,FALSE,Intution and chance make me think that it can make it happen.,,,,,,,,,,FALSE,FALSE,4.719322144,0.76680094,,,02/08/2020,,,-1,3,FALSE,4,1,63,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-64545e17-1,NIC-UNK-64545e17,COC(=O)CSc1nc(C)c(Cl)c(C)c1C#[SeH],,Nicolas Bruttin,FALSE,FALSE,FALSE,FALSE,FALSE,Intuition.,,,,,,,,,,FALSE,FALSE,3.239897351,0.50258833,,,02/08/2020,,,-1,3,FALSE,4,1,12,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-a897473f-1,NIC-UNK-a897473f,Cc1c(C)c(F)c(-c2cc(O)c(Cl)cc2S)c(-c2cc(O)c(Cl)cc2P)c1F,,Nicolas Bruttin,FALSE,FALSE,FALSE,FALSE,FALSE,Intuition.,,,,,,,,,,FALSE,FALSE,3.949095855,0.9524941,,,02/08/2020,,,-1,3,FALSE,4,1,12,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-WEI-f9286bb6-1,NIR-WEI-f9286bb6,C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cncc2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Merging the convalent Ugis, with input from Ed Griffen",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.997781502,0,0,03/08/2020,03/08/2020,03/08/2020,19/08/2020,3,3,FALSE,491,4,56,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-WEI-f9286bb6-2,NIR-WEI-f9286bb6,C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Merging the convalent Ugis, with input from Ed Griffen",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.884994106,0,0,03/08/2020,03/08/2020,03/08/2020,19/08/2020,3,3,FALSE,491,4,56,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-WEI-f9286bb6-3,NIR-WEI-f9286bb6,C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Merging the convalent Ugis, with input from Ed Griffen",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.867638286,0,0,03/08/2020,03/08/2020,03/08/2020,19/08/2020,3,3,FALSE,491,4,56,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-WEI-f9286bb6-4,NIR-WEI-f9286bb6,C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cncc2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,"Merging the convalent Ugis, with input from Ed Griffen",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,3.027316435,0,0,03/08/2020,03/08/2020,03/08/2020,19/08/2020,3,3,FALSE,491,4,56,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-1,DAR-DIA-53551c05,Cc1ccncc1CN1C(=O)C(=O)c2ccc(Br)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.281367993,0.10809191,0,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-2,DAR-DIA-53551c05,Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3ccccc3)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.135510852,0.1772252,1,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-3,DAR-DIA-53551c05,Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cccc(Cl)c3)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.245888533,0.17873025,1,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-4,DAR-DIA-53551c05,Cc1ccncc1CN1C(=O)C(=O)c2ccccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.064130995,0.09286399,0,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-5,DAR-DIA-53551c05,O=C1C(=O)N(Cc2cccnc2)c2ccccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,1.858137024,0,0,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-6,DAR-DIA-53551c05,O=C1C(=O)N(Cc2cncc3ccccc23)c2ccccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.079277203,0.1724247,2,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-7,DAR-DIA-53551c05,Cc1ccncc1CN1C(=O)C(=O)c2ccc(-c3cc(Cl)cc(OC4CC(=O)N4)c3)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,3.253635583,0.34477156,3,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-8,DAR-DIA-53551c05,O=C1C(=O)N(Cn2nnc3ccccc32)c2ccccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.138598728,0.094662055,1,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-9,DAR-DIA-53551c05,O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(Br)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.334879401,0.17893057,2,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-10,DAR-DIA-53551c05,O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.270909004,0.20237796,2,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-11,DAR-DIA-53551c05,O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cncc5ccccc35)C(=O)C4=O)c2)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,3.265261595,0.38253176,5,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-12,DAR-DIA-53551c05,O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.286033053,0.24664843,3,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-13,DAR-DIA-53551c05,O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cn3nnc5ccccc53)C(=O)C4=O)c2)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,3.300248953,0.387176,5,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-14,DAR-DIA-53551c05,O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.321672502,0.24997956,3,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-15,DAR-DIA-53551c05,O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(C(=O)c3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,3.364281968,0.3407241,4,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-16,DAR-DIA-53551c05,O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cc3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,3.263990045,0.38989636,5,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-17,DAR-DIA-53551c05,O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.405854578,0.16268913,2,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-18,DAR-DIA-53551c05,O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.285984945,0.25752237,3,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-19,DAR-DIA-53551c05,O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.256313799,0.18306164,2,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-20,DAR-DIA-53551c05,O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.393209698,0.09421989,1,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-21,DAR-DIA-53551c05,O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2ccccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.067987325,0.17594486,2,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-53551c05-22,DAR-DIA-53551c05,O=C1C(=O)N(C(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Based on merging isatin core with aminopyridine-like, quinoline and benzotriazole series",,,,,,,,,Isatins,FALSE,FALSE,2.221307465,0.09435334,1,,03/08/2020,,,-1,3,FALSE,837,22,90,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-1b663c1e-1,NAU-LAT-1b663c1e,O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1cc(Cl)ccc1O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Created a simple pharmacophore model from actives JAG-UCB-a3ef7265-20, ADA-UCB-6c2cb422-1, LOR-NEU-c8f11034-2, LOR-NEU-c8f11034-5 using LigandScout and screened ~5k compounds (similar to early hits) from the Enamine REAL. Submitted compounds with the highest pharmacophore score Z218558892 Z1207158034 Z1207158277 Z1437255234 Z1029481548 Z49860501 Z118556284",,,,,,,,,,FALSE,FALSE,2.505122465,0.09677577,1,,03/08/2020,,,-1,3,FALSE,172,7,359,39,39,DOCKING,10.24666667,15.682525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-1b663c1e-2,NAU-LAT-1b663c1e,O=C1Nc2c(ccc(Cl)c2Cl)/C1=N/NC(=O)c1ccc(O)c(Cl)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Created a simple pharmacophore model from actives JAG-UCB-a3ef7265-20, ADA-UCB-6c2cb422-1, LOR-NEU-c8f11034-2, LOR-NEU-c8f11034-5 using LigandScout and screened ~5k compounds (similar to early hits) from the Enamine REAL. Submitted compounds with the highest pharmacophore score Z218558892 Z1207158034 Z1207158277 Z1437255234 Z1029481548 Z49860501 Z118556284",,,,,,,,,,FALSE,FALSE,2.696497839,0.09479056,1,,03/08/2020,,,-1,3,FALSE,172,7,359,39,39,DOCKING,10.24666667,15.682525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-1b663c1e-3,NAU-LAT-1b663c1e,O=C1Nc2cc(Br)ccc2/C1=N/NC(=O)c1ccc(O)c(Cl)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Created a simple pharmacophore model from actives JAG-UCB-a3ef7265-20, ADA-UCB-6c2cb422-1, LOR-NEU-c8f11034-2, LOR-NEU-c8f11034-5 using LigandScout and screened ~5k compounds (similar to early hits) from the Enamine REAL. Submitted compounds with the highest pharmacophore score Z218558892 Z1207158034 Z1207158277 Z1437255234 Z1029481548 Z49860501 Z118556284",,,,,,,,,,FALSE,FALSE,2.509882081,0.09543846,1,,03/08/2020,,,-1,3,FALSE,172,7,359,39,39,DOCKING,10.24666667,15.682525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-1b663c1e-4,NAU-LAT-1b663c1e,O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Cl)cc1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Created a simple pharmacophore model from actives JAG-UCB-a3ef7265-20, ADA-UCB-6c2cb422-1, LOR-NEU-c8f11034-2, LOR-NEU-c8f11034-5 using LigandScout and screened ~5k compounds (similar to early hits) from the Enamine REAL. Submitted compounds with the highest pharmacophore score Z218558892 Z1207158034 Z1207158277 Z1437255234 Z1029481548 Z49860501 Z118556284",,,,,,,,,,FALSE,FALSE,2.578585159,0.08944911,1,,03/08/2020,,,-1,3,FALSE,172,7,359,39,39,DOCKING,10.24666667,15.682525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-1b663c1e-5,NAU-LAT-1b663c1e,O=C1Nc2ccc(Br)cc2/C1=N/NCc1ccc(Br)cc1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Created a simple pharmacophore model from actives JAG-UCB-a3ef7265-20, ADA-UCB-6c2cb422-1, LOR-NEU-c8f11034-2, LOR-NEU-c8f11034-5 using LigandScout and screened ~5k compounds (similar to early hits) from the Enamine REAL. Submitted compounds with the highest pharmacophore score Z218558892 Z1207158034 Z1207158277 Z1437255234 Z1029481548 Z49860501 Z118556284",,,,,,,,,,FALSE,FALSE,2.64048439,0.08944768,1,,03/08/2020,,,-1,3,FALSE,172,7,359,39,39,DOCKING,10.24666667,15.682525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-1b663c1e-6,NAU-LAT-1b663c1e,O=C(COc1ccc(Cl)cc1)N/N=C1\C(=O)Nc2ccc(Br)cc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Created a simple pharmacophore model from actives JAG-UCB-a3ef7265-20, ADA-UCB-6c2cb422-1, LOR-NEU-c8f11034-2, LOR-NEU-c8f11034-5 using LigandScout and screened ~5k compounds (similar to early hits) from the Enamine REAL. Submitted compounds with the highest pharmacophore score Z218558892 Z1207158034 Z1207158277 Z1437255234 Z1029481548 Z49860501 Z118556284",,,,,,,,,,FALSE,FALSE,2.356160858,0,0,,03/08/2020,,,-1,3,FALSE,172,7,359,39,39,DOCKING,10.24666667,15.682525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-1b663c1e-7,NAU-LAT-1b663c1e,O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1cccc(Br)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Created a simple pharmacophore model from actives JAG-UCB-a3ef7265-20, ADA-UCB-6c2cb422-1, LOR-NEU-c8f11034-2, LOR-NEU-c8f11034-5 using LigandScout and screened ~5k compounds (similar to early hits) from the Enamine REAL. Submitted compounds with the highest pharmacophore score Z218558892 Z1207158034 Z1207158277 Z1437255234 Z1029481548 Z49860501 Z118556284",,,,,,,,,,FALSE,FALSE,2.563879418,0.09949697,1,,03/08/2020,,,-1,3,FALSE,172,7,359,39,39,DOCKING,10.24666667,15.682525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-1,MAR-UCB-195bc32d,O=NN(CCCl)C(=O)NC1C(O)CCCC1O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.918483302,0.3404716,1,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-2,MAR-UCB-195bc32d,COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,4.183303868,0.20883279,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-3,MAR-UCB-195bc32d,O=CC(NC(=O)Cc1cccs1)C1N=C(C(=O)O)CCS1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,4.179547887,0.8822857,,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-4,MAR-UCB-195bc32d,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.587155392,0,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-5,MAR-UCB-195bc32d,CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.636330009,0,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-6,MAR-UCB-195bc32d,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.883056144,0.06931472,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-7,MAR-UCB-195bc32d,CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.797237588,0.2224607,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-8,MAR-UCB-195bc32d,CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase. lsd cures everything.,,,,,,,,,,FALSE,FALSE,3.568958614,0.19175148,0,,03/08/2020,,,-1,3,FALSE,120,57,505,211,211,MANUAL_POSSIBLY,76.34526066,28.69475403,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-9,MAR-UCB-195bc32d,O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.407041652,0,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-10,MAR-UCB-195bc32d,COc1cccc(Cc2c[nH]c3ncccc23)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,1.961828488,0.083453245,1,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-11,MAR-UCB-195bc32d,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.802979268,0,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-12,MAR-UCB-195bc32d,O=C(CCS)N1CCc2c([nH]c3ccccc23)C1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.385576964,0.0839727,1,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-13,MAR-UCB-195bc32d,NC(Cc1c[nH]c2ncccc12)C(=O)O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.640550475,0,0,,03/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-14,MAR-UCB-195bc32d,CC(Cc1ccsc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.136832973,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-15,MAR-UCB-195bc32d,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.611123392,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-17,MAR-UCB-195bc32d,CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.683346321,0.10986123,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-18,MAR-UCB-195bc32d,NC(CO)Cc1c[nH]c2ccccc12,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.479347887,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-20,MAR-UCB-195bc32d,COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.459412964,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-22,MAR-UCB-195bc32d,O=C(O)CNC(=O)Cc1c[nH]c2ccccc12,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,1.865388697,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-23,MAR-UCB-195bc32d,COc1ccc2[nH]cc(CCN(C)C)c2c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,1.953637706,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-24,MAR-UCB-195bc32d,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.011659068,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-25,MAR-UCB-195bc32d,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.1107634,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-26,MAR-UCB-195bc32d,Nc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.150840048,0.18747535,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-27,MAR-UCB-195bc32d,CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.241725358,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-28,MAR-UCB-195bc32d,N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.576103154,0.26405394,3,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-29,MAR-UCB-195bc32d,N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.530313593,0.22218165,2,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-30,MAR-UCB-195bc32d,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.771180917,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-31,MAR-UCB-195bc32d,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,4.7434375,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-32,MAR-UCB-195bc32d,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.191237332,0.07438946,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-33,MAR-UCB-195bc32d,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.979262664,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-34,MAR-UCB-195bc32d,CC1CC2OC2/C=C\C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,4.540960449,0.13862944,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-35,MAR-UCB-195bc32d,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.365500947,0.08740388,1,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-36,MAR-UCB-195bc32d,O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.002419272,1,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-37,MAR-UCB-195bc32d,COc1ccc(C(=O)c2ccccc2O)c(O)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,1.783338503,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-38,MAR-UCB-195bc32d,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.73945994,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-39,MAR-UCB-195bc32d,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.86804217,0.13862944,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-40,MAR-UCB-195bc32d,O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.918062084,0.55171096,,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-41,MAR-UCB-195bc32d,CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.944342365,0.10986123,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-42,MAR-UCB-195bc32d,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.234574795,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-43,MAR-UCB-195bc32d,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.177387963,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-44,MAR-UCB-195bc32d,COc1cc(N)c(OC)c(CCOC(=O)c2cc(Cl)c(O)cc2O)c1OC,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.618205625,0.271959,2,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-45,MAR-UCB-195bc32d,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.473833561,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-46,MAR-UCB-195bc32d,C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,5.973996339,0.17917596,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-47,MAR-UCB-195bc32d,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,1.975458071,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-48,MAR-UCB-195bc32d,Oc1cccc(-c2ccccc2Cl)c1O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,1.775777075,0.08065751,1,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-49,MAR-UCB-195bc32d,O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.317098742,0.19839314,2,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-50,MAR-UCB-195bc32d,CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.98718324,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-51,MAR-UCB-195bc32d,Cc1ccc2c(c1)ncn2C1OC(COP(=O)(O)O)C(O)C1O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,3.678992746,0.624647,,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-52,MAR-UCB-195bc32d,C=C(OC1C=CC=C(C(=O)O)C1O)C(=O)O,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,4.03573285,0.8249649,,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-53,MAR-UCB-195bc32d,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.48289028,0.029020041,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-55,MAR-UCB-195bc32d,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.278959148,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-56,MAR-UCB-195bc32d,O=C(O)c1ccc(-c2ccc3cc(O)ccc3n2)c(Cl)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,1.970667349,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-57,MAR-UCB-195bc32d,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase. by eye.,,,,,,,,,,FALSE,FALSE,2.733259624,0,0,,04/08/2020,,,-1,3,FALSE,120,57,477,198,198,MANUAL_POSSIBLY,71.40232323,27.9713404,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-58,MAR-UCB-195bc32d,Nc1ccc(/N=N/c2ccccc2)c(N)n1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.481746134,0,0,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-195bc32d-59,MAR-UCB-195bc32d,O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Machine Learning model based on both XChem fragment binders and published SARS-COV1 inhibitors. Source of compounds was a database of known drug molecules Subset of these compounds should be commercially available for purchase,,,,,,,,,,FALSE,FALSE,2.681071594,0.3779154,3,,04/08/2020,,,-1,3,FALSE,120,57,226,33,33,MANUAL_POSSIBLY,12.04058824,12.83911176,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-9ff17035-1,MAT-POS-9ff17035,O=C(Cc1cc(Cl)cc(OC2CCC(=O)N2)c1)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Flipping around amide on ERI-UCB-ce40166b-6,7,8.",85.9,4.066006836,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.091570445,0.21172738,1,05/08/2020,05/08/2020,05/08/2020,22/09/2020,4,3,FALSE,862,3,50,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-9ff17035-2,MAT-POS-9ff17035,O=C(Cc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Flipping around amide on ERI-UCB-ce40166b-6,7,8.",1.98,5.70333481,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.564980306,0.13817509,1,05/08/2020,05/08/2020,05/08/2020,22/09/2020,4,3,FALSE,862,3,50,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-9ff17035-3,MAT-POS-9ff17035,O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Flipping around amide on ERI-UCB-ce40166b-6,7,8.",1.29,5.88941029,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.253773961,0.1361012,1,05/08/2020,05/08/2020,05/08/2020,06/10/2020,4,3,FALSE,862,3,50,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-235e8878-1,MAD-UNK-235e8878,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2,,Madhusudan Verma,FALSE,FALSE,FALSE,FALSE,FALSE,docking.,,,,,,,,,,FALSE,FALSE,4.746823243,0.13862944,0,,05/08/2020,,,-1,3,FALSE,13,1,10,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-d7ec037c-2,MAD-UNK-d7ec037c,O=C(NCc1c(F)cc(F)cc1F)[C@H]1CN2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)[C@H]2[C@H](O)C1=O,,Madhusudan Verma,FALSE,FALSE,FALSE,FALSE,FALSE,docking. docking.,,,,,,,,,,FALSE,FALSE,5.383963912,1,,,05/08/2020,,,-1,3,FALSE,13,4,47,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-UNK-d7ec037c-3,MAD-UNK-d7ec037c,O=C(/C=C/c1ccc(F)cc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1,,Madhusudan Verma,FALSE,FALSE,FALSE,FALSE,FALSE,docking. docking.,,,,,,,,,Ugi,FALSE,FALSE,2.641869663,0.28415936,2,,05/08/2020,,,-1,3,FALSE,13,4,47,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-efb042c5-1,MAR-LAB-efb042c5,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules",,,,,,,,,,FALSE,FALSE,2.49369456,0.16937664,1,,05/08/2020,,,-1,3,FALSE,56,5,310,50,50,MANUAL_POSSIBLY,12.10051282,10.8729641,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-efb042c5-2,MAR-LAB-efb042c5,CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules",,,,,,,,,Ugi,FALSE,FALSE,2.646479327,0.1647693,1,,05/08/2020,,,-1,3,FALSE,56,5,310,50,50,MANUAL_POSSIBLY,12.10051282,10.8729641,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-efb042c5-3,MAR-LAB-efb042c5,COc1cc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCl)ccc1O,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules",,,,,,,,,,FALSE,FALSE,2.789973337,0.42513296,3,,05/08/2020,,,-1,3,FALSE,56,5,310,50,50,MANUAL_POSSIBLY,12.10051282,10.8729641,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-efb042c5-4,MAR-LAB-efb042c5,CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules",,,,,,,,,,FALSE,FALSE,2.876049471,0.09866256,0,,05/08/2020,,,-1,3,FALSE,56,5,310,50,50,MANUAL_POSSIBLY,12.10051282,10.8729641,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-LAB-efb042c5-6,MAR-LAB-efb042c5,O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1,,Marcos Santana,FALSE,FALSE,FALSE,FALSE,FALSE,"These molecules were generated by our de novo design neural network. Briefly, we trained a LSTM-based model to generate molecules on the same chemical space as SARS-CoV-1 Mpro inhibitors. We then used the learned features to train a classifier which we used to predict the activity of the generated molecules",,,,,,,,,,FALSE,FALSE,1.838070478,0.08807295,1,,05/08/2020,,,-1,3,FALSE,56,5,310,50,50,MANUAL_POSSIBLY,12.10051282,10.8729641,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8373f97b-1,MIC-UNK-8373f97b,NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"At first I just wanted to add some lipophilicity to butyrolactams, but then I noticed that extending butyrolactone a bit it can reach Gly143 like quinolones. First three should be synthetizable from isatin",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.927241999,0.4227751,4,,06/08/2020,,,-1,3,FALSE,287,5,206,33,33,MANUAL_POSSIBLY,16.05904762,10.49688095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8373f97b-2,MIC-UNK-8373f97b,NC(=O)CC1(NC(=O)Cc2cccc(Cl)c2)C(=O)Nc2ccccc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"At first I just wanted to add some lipophilicity to butyrolactams, but then I noticed that extending butyrolactone a bit it can reach Gly143 like quinolones. First three should be synthetizable from isatin",,,,,,,,,Ugi,FALSE,FALSE,2.98561145,0.2853288,2,,06/08/2020,,,-1,3,FALSE,287,5,206,33,33,MANUAL_POSSIBLY,16.05904762,10.49688095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8373f97b-3,MIC-UNK-8373f97b,C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"At first I just wanted to add some lipophilicity to butyrolactams, but then I noticed that extending butyrolactone a bit it can reach Gly143 like quinolones. First three should be synthetizable from isatin",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.6124266,0.39068383,1,,06/08/2020,,,-1,3,FALSE,287,5,206,33,33,MANUAL_POSSIBLY,16.05904762,10.49688095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8373f97b-4,MIC-UNK-8373f97b,O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCCC21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"At first I just wanted to add some lipophilicity to butyrolactams, but then I noticed that extending butyrolactone a bit it can reach Gly143 like quinolones. First three should be synthetizable from isatin",,,,,,,,,Ugi,FALSE,FALSE,3.296946685,0.40665543,2,,06/08/2020,,,-1,3,FALSE,287,5,206,33,33,MANUAL_POSSIBLY,16.05904762,10.49688095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8373f97b-5,MIC-UNK-8373f97b,O=C(Cc1cccc(Cl)c1)NC1C(=O)NC2CCCC21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"At first I just wanted to add some lipophilicity to butyrolactams, but then I noticed that extending butyrolactone a bit it can reach Gly143 like quinolones. First three should be synthetizable from isatin",,,,,,,,,Ugi,FALSE,FALSE,3.331507362,0.41138682,2,,06/08/2020,,,-1,3,FALSE,287,5,206,33,33,MANUAL_POSSIBLY,16.05904762,10.49688095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-10ba69b4-1,MIC-UNK-10ba69b4,O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Same as previous. These can be synthetised more easily using symmetric diacid (or more preferably cyclic anhydride) intermediate,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.907024345,0.33525306,3,,06/08/2020,,,-1,3,FALSE,287,3,129,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-10ba69b4-2,MIC-UNK-10ba69b4,CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Same as previous. These can be synthetised more easily using symmetric diacid (or more preferably cyclic anhydride) intermediate,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.891153527,0.32010144,2,,06/08/2020,,,-1,3,FALSE,287,3,129,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-10ba69b4-3,MIC-UNK-10ba69b4,CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Same as previous. These can be synthetised more easily using symmetric diacid (or more preferably cyclic anhydride) intermediate,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.910621266,0.27241284,2,,06/08/2020,,,-1,3,FALSE,287,3,129,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d36ab305-1,MIC-UNK-d36ab305,CC(=O)Nc1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinolines based on ALP-POS-d2866bdf-1 and -2. I don't have good idea which would be the easiest to make, but it's probably ureas.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.646289402,0.24025217,2,,06/08/2020,,,-1,3,FALSE,287,7,135,24,24,MANUAL_POSSIBLY,4.776181818,10.51613636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d36ab305-2,MIC-UNK-d36ab305,CC(=O)Nc1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinolines based on ALP-POS-d2866bdf-1 and -2. I don't have good idea which would be the easiest to make, but it's probably ureas.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.311760575,0.16499597,1,,07/08/2020,,,-1,3,FALSE,287,7,135,24,24,MANUAL_POSSIBLY,4.776181818,10.51613636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d36ab305-3,MIC-UNK-d36ab305,CC(=O)Nc1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinolines based on ALP-POS-d2866bdf-1 and -2. I don't have good idea which would be the easiest to make, but it's probably ureas.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.308689529,0.08733081,1,,07/08/2020,,,-1,3,FALSE,287,7,135,24,24,MANUAL_POSSIBLY,4.776181818,10.51613636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d36ab305-4,MIC-UNK-d36ab305,CN(C)c1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinolines based on ALP-POS-d2866bdf-1 and -2. I don't have good idea which would be the easiest to make, but it's probably ureas.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.697002864,0.24535453,2,,07/08/2020,,,-1,3,FALSE,287,7,135,24,24,MANUAL_POSSIBLY,4.776181818,10.51613636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d36ab305-5,MIC-UNK-d36ab305,CN(C)c1ccc(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinolines based on ALP-POS-d2866bdf-1 and -2. I don't have good idea which would be the easiest to make, but it's probably ureas. Attaching the P1' group of (280nM) PET-UNK-1901c25b-1 (dimethylaniline?) to both (140nM) MAT-POS-b3e365b9-2 (stereochemistry fixed!) and (260nM) EDJ-MED-c314995a-1. Mainly so I can see how greasy they are - because each of the inspirations are super greasy No idea if they're easy to make",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.365344337,0.16112828,1,,07/08/2020,,,-1,3,FALSE,287,7,855,339,339,MANUAL_POSSIBLY,115.834,33.68629156,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d36ab305-6,MIC-UNK-d36ab305,CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinolines based on ALP-POS-d2866bdf-1 and -2. I don't have good idea which would be the easiest to make, but it's probably ureas.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.362166162,0.08394156,1,,07/08/2020,,,-1,3,FALSE,287,7,135,24,24,MANUAL_POSSIBLY,4.776181818,10.51613636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-1,COM-UCB-1ef4e90e,Cc1ccc(NC(=O)c2cccc3ncccc23)c2cccnc12,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,1.907958298,0,0,,07/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-2,COM-UCB-1ef4e90e,Cc1nn(Cc2ccccc2)c2ncc(NC(=O)c3ccc4c(c3)C(=O)NC4=O)cc12,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.343236461,0.08815682,1,,07/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-3,COM-UCB-1ef4e90e,O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,Ugi,FALSE,FALSE,2.587324666,0,0,,07/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-4,COM-UCB-1ef4e90e,O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)c1ccc2c(c1)C(=O)NC2=O,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.353712724,0.08749654,1,,07/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-5,COM-UCB-1ef4e90e,Cc1ncc(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)o1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,Ugi,FALSE,FALSE,2.747530956,0,0,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-6,COM-UCB-1ef4e90e,O=C(Nc1ccc2c(c1)CCN2Cc1ccccc1)c1ccc2c(c1)C(=O)NC2=O,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.172904802,0.08974919,1,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-7,COM-UCB-1ef4e90e,O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C(=O)NC2CC2)cc1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.582415646,0.15475214,1,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-8,COM-UCB-1ef4e90e,CC(CNC(=O)CC1NC(=O)c2ccccc21)NC(=O)CCCC1CC1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,3.173767033,0.27538887,2,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-9,COM-UCB-1ef4e90e,c1nc(N2CCC(Cc3nc(C4CCCCC4)no3)CC2)c2cc[nH]c2n1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.720886646,0.05356119,0,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-11,COM-UCB-1ef4e90e,CN(CC(=O)N1CCCC1c1ccccc1)c1ncnc2[nH]cnc12,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,3.063979597,0,0,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-12,COM-UCB-1ef4e90e,Cc1[nH]c2ncnc(NC(=O)Cc3noc4ccccc34)c2c1C,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.642069593,0,0,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-13,COM-UCB-1ef4e90e,CC(OC(=O)c1nc(C2CC2)n2ccccc12)C(=O)Nc1ncnc2[nH]cnc12,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,3.292928326,0.12538353,0,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-14,COM-UCB-1ef4e90e,Cc1ccc(C(=O)NC(C)CNC(=O)CC2NC(=O)c3ccccc32)o1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,3.184229414,0.27261177,1,,08/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-15,COM-UCB-1ef4e90e,Cc1ccc(C2=NOC(CNC(=O)CC3NC(=O)c4ccccc43)C2)cc1C,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,3.282858705,0.19487911,1,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-16,COM-UCB-1ef4e90e,O=C(Nc1c(Cl)ccc2ncccc12)c1c[nH]c2ncncc12,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.413647695,0.08699139,1,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-17,COM-UCB-1ef4e90e,CC(C(=O)Nc1ncnc2[nH]cnc12)n1cnc2c1c(=O)n(C)c(=O)n2C,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.329041956,0,0,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-18,COM-UCB-1ef4e90e,O=C(NC1CCN(c2ccc(Cl)cc2)C1)C1Cc2cncn2C(=O)N1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,3.425430666,0,0,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-19,COM-UCB-1ef4e90e,Cc1nn(C)c(C)c1C1CCCN1C(=O)c1c[nH]c2ncccc12,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,3.009757142,0,0,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-20,COM-UCB-1ef4e90e,Cc1c(NC(=O)c2ccc(Cc3ccccc3)cn2)c[nH]c2nccc1-2,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.398601959,0.088456325,1,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-21,COM-UCB-1ef4e90e,Cc1nc2ccc(NC(=O)c3cc[nH]c(=O)c3)cn2n1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.599885836,0.05398799,0,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-22,COM-UCB-1ef4e90e,O=C(c1c[nH]c(-c2ccccc2)n1)N1CC(Nc2ncnc3[nH]ccc23)C1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.860356536,0.13076411,1,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, COM-UCB-1ef4e90e-23,COM-UCB-1ef4e90e,O=C1CCCN1c1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1,,Computational Chemistry,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules selected using computational chemistry approaches.,,,,,,,,,,FALSE,FALSE,2.48289882,0.16233936,2,,09/08/2020,,,-1,3,FALSE,23,22,62,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-1,VLA-UCB-1dbca3b4,O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,FALSE,"Designs based on ADA-UCB-6c2cb422-1. Aminopyridine series, merging with the P1 lactam in peptidomimetics. Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.531425153,0,0,10/08/2020,10/08/2020,12/08/2020,01/09/2020,4,3,FALSE,146,22,775,326,326,MANUAL_POSSIBLY,118.5406832,34.07369379,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-2,VLA-UCB-1dbca3b4,O=C(Cc1cccc(Cl)c1)Cn1c(=O)[nH]c2ccccc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.099685928,0.09868836,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-3,VLA-UCB-1dbca3b4,O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.353431466,0.088835776,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-4,VLA-UCB-1dbca3b4,Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.762223093,0.15623306,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-5,VLA-UCB-1dbca3b4,O=C1CC(c2cccc(Cl)c2)C(=O)C1n1c(=O)[nH]c2ccccc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.313240514,0.28604674,2,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-6,VLA-UCB-1dbca3b4,O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.719769989,0.16239803,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-7,VLA-UCB-1dbca3b4,O=C1Nc2ccccc2C1N1C(=O)CC(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,Ugi,FALSE,FALSE,3.194503636,0.21225289,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-8,VLA-UCB-1dbca3b4,O=C1CC(c2cccc(Cl)c2)C(=O)N1c1cccc2[nH]ncc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.835823263,0.19813919,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-9,VLA-UCB-1dbca3b4,O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cccc2[nH]ncc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.471778934,0.09460642,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-10,VLA-UCB-1dbca3b4,O=C1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.781794692,0.24682452,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-11,VLA-UCB-1dbca3b4,O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cccc2[nH]ncc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.899173613,0.16328886,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-12,VLA-UCB-1dbca3b4,O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.978680621,0.2093804,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-13,VLA-UCB-1dbca3b4,O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.335366621,0.19036931,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-14,VLA-UCB-1dbca3b4,CC1(C(=O)Nc2cncc3ccccc23)C(=O)COc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.164410939,0.27832156,2,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-15,VLA-UCB-1dbca3b4,O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,TRUE,"Designs based on ADA-UCB-6c2cb422-1. All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249.",0.359,6.444905551,,x11498,x11498,x11498,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.728973897,0,0,10/08/2020,10/08/2020,18/08/2020,01/09/2020,4,3,FALSE,146,22,687,281,281,MANUAL_POSSIBLY,86.99050209,30.42202971,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-16,VLA-UCB-1dbca3b4,O=C1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.936415846,0.23421888,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-17,VLA-UCB-1dbca3b4,O=C1NC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.780365975,0.16072096,1,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-1dbca3b4-18,VLA-UCB-1dbca3b4,O=C1NCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Designs based on ADA-UCB-6c2cb422-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.952929307,0.31127858,3,,10/08/2020,,,-1,3,FALSE,146,22,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-6344a35d-1,MAT-POS-6344a35d,COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Intermediate in synthesis of ERI-UCB-ce40166b-8 that is worth isolating.,,,,x11642,x11642,x11642,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.396135041,0,0,,11/08/2020,,15/09/2020,4,3,FALSE,862,1,74,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-6da3605a-1,MAT-POS-6da3605a,Cc1cc2c(cc1C)C(C(=O)N1CCCCC1c1cn[nH]c1)CO2,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,flat versions we received of previously ordered molecules with defined stereochemistry.,,,,,,,,,,FALSE,FALSE,3.53434919,0.1988369,1,,11/08/2020,,12/08/2020,3,3,FALSE,862,2,89,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-6da3605a-2,MAT-POS-6da3605a,OC(Cc1cccc(Cl)c1)Cn1cncn1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,flat versions we received of previously ordered molecules with defined stereochemistry.,,,,,,x11426,,,,FALSE,FALSE,2.660475292,0.12588355,0,,11/08/2020,,12/08/2020,3,3,FALSE,862,2,89,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bb423b95-1,MAT-POS-bb423b95,O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",7.94,5.100179498,,x11542,x11542,x11542,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.14231903,0,0,12/08/2020,12/08/2020,16/08/2020,01/09/2020,4,3,FALSE,862,9,181,16,16,MANUAL,1.72025641,17.46462821,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bb423b95-2,MAT-POS-bb423b95,O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",7.02,5.153662888,,x11530,x11530,x11530,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.056030253,0,0,12/08/2020,12/08/2020,16/08/2020,01/09/2020,4,3,FALSE,862,9,181,16,16,MANUAL,1.72025641,17.46462821,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bb423b95-5,MAT-POS-bb423b95,CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",19.5,4.709965389,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.960349861,0,0,12/08/2020,12/08/2020,16/08/2020,01/09/2020,4,3,FALSE,862,9,181,16,16,MANUAL,1.72025641,17.46462821,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bb423b95-6,MAT-POS-bb423b95,O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953. As suggested by PWK, look at AO metabolism on an easier substrate rather than having to resolve enantiomers Happy to try these out in our lab and report results back (LC MS). Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.957705775,0,0,12/08/2020,12/08/2020,23/03/2021,26/05/2021,6,3,FALSE,862,9,1037,428,428,MANUAL_POSSIBLY,141.7253525,37.22771253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bb423b95-7,MAT-POS-bb423b95,CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",34.4,4.463441557,,x11501,x11501,x11501,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.142081599,0,0,12/08/2020,12/08/2020,16/08/2020,01/09/2020,4,3,FALSE,862,9,181,16,16,MANUAL,1.72025641,17.46462821,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bb423b95-8,MAT-POS-bb423b95,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(O)ccc12,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.094857423,0.095284685,1,,12/08/2020,16/08/2020,,-1,3,FALSE,862,9,181,16,16,MANUAL,1.72025641,17.46462821,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bb423b95-9,MAT-POS-bb423b95,O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"One step couplings from Enamine Building blocks: EN300-6772159, EN300-239671, EN300-180452, EN300-761010, EN300-311374, EN300-173032, EN300-3135997, EN300-19520207, EN300-6480953.",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.048402478,0,0,12/08/2020,12/08/2020,16/08/2020,01/09/2020,4,3,FALSE,862,9,181,16,16,MANUAL,1.72025641,17.46462821,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-98de6bc7-1,AAR-RCN-98de6bc7,N#Cc1ncc(Br)cn1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.715569546,1,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-28a8122f-1,AAR-RCN-28a8122f,N#Cc1nccn1CCc1cccc(Cl)c1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.403921719,0.0541248,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-8752a6eb-1,AAR-RCN-8752a6eb,Cc1cc(C)nc(C#N)n1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.514700136,0,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-ec065b93-1,AAR-RCN-ec065b93,N#Cc1ncc(F)cn1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached these compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.7337357,1,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-934be69e-1,AAR-RCN-934be69e,N#Cc1ncc(Cl)cn1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.656850776,1,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-37d0aa00-1,AAR-RCN-37d0aa00,N#Cc1nccc(Cl)n1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.809236007,1,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-67438d21-1,AAR-RCN-67438d21,CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,3.292102033,0,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,785,120,120,DOCKING,12.85666667,11.60241667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-78cf61f7-1,AAR-RCN-78cf61f7,CC(Cn1ccnc1C#N)c1cccc(Cl)c1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was synthesized at RCNS. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,3.05346196,0.12409509,0,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,782,120,120,DOCKING,12.85666667,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-845f9611-1,AAR-RCN-845f9611,N#Cc1nccn1CCCc1cccc(Cl)c1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was synthesized at RCNS. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.397594054,0.086416975,1,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,782,120,120,DOCKING,12.85666667,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-521d1733-1,AAR-RCN-521d1733,C[n+]1ccn(CCc2cccc(Cl)c2)c1C#N,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was syn at RCNS. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.906567543,0.084583685,1,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,774,120,120,DOCKING,12.56166667,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-dbf5c5ee-1,AAR-RCN-dbf5c5ee,C[n+]1ccn(CCCc2cccc(Cl)c2)c1C#N,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was synthesized at RCNS. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,2.873940313,0.08705212,1,,12/08/2020,,01/09/2020,4,3,FALSE,15,1,782,120,120,DOCKING,12.85666667,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1e0c1c67-1,MAT-POS-1e0c1c67,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Walrycin B as identified as a 3CL protease inhibitor in https://www. biorxiv. org/content/10. 1101/2020. 07. 17. 207019v1 Hopefully we can get a structure.,,,,,,,,,,FALSE,FALSE,2.571411976,0,0,,12/08/2020,,19/08/2020,3,3,FALSE,862,1,151,27,27,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e10a589d-1,MAT-POS-e10a589d,OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Hits from Weizmann HTS that are available from Enamine as screening compounds.,0.327,6.485452247,,,,,,,,FALSE,FALSE,2.35882665,0,0,13/08/2020,13/08/2020,25/08/2020,19/08/2020,3,3,FALSE,862,2,80,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e10a589d-4,MAT-POS-e10a589d,N#Cc1ncn(CC(=O)Nc2ccc(Br)cc2Cl)n1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Hits from Weizmann HTS that are available from Enamine as screening compounds.,15.7,4.804100348,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.368151411,0,0,13/08/2020,13/08/2020,13/08/2020,19/08/2020,3,3,FALSE,862,2,80,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4211dce8-1,MAT-POS-4211dce8,Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple molecule to probe the quinolone that shows up often in HTS hits,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.961833737,0,0,13/08/2020,13/08/2020,13/08/2020,01/09/2020,4,3,FALSE,862,1,72,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-f13221e1-1,ALP-POS-f13221e1,Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Exploring the flexibility of P2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.226813463,0.11368177,1,,13/08/2020,16/08/2020,,-1,3,FALSE,893,4,33,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-f13221e1-2,ALP-POS-f13221e1,O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Exploring the flexibility of P2,11.2,4.950781977,,,,,,,,FALSE,FALSE,1.888139703,0,0,13/08/2020,13/08/2020,16/08/2020,01/09/2020,4,3,FALSE,893,4,33,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-f13221e1-3,ALP-POS-f13221e1,O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Exploring the flexibility of P2,20.8,4.681936665,,,,,,,,FALSE,FALSE,1.889245232,0,0,13/08/2020,13/08/2020,16/08/2020,01/09/2020,4,3,FALSE,893,4,33,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-f13221e1-4,ALP-POS-f13221e1,Cc1ccncc1NC(=O)CCc1cccc(Cl)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Exploring the flexibility of P2,99.5,4.002176919,,x11513,x11513,x11513,Aminopyridine-like,,,FALSE,FALSE,1.808523302,0,0,13/08/2020,13/08/2020,16/08/2020,01/09/2020,4,3,FALSE,893,4,33,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-390aeb1f-1,AAR-RCN-390aeb1f,COc1cc(OC)[n+](C)c(C#N)n1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was synthesized at RCNS. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,3.707797992,0.08301827,1,,14/08/2020,,01/09/2020,4,3,FALSE,15,1,782,120,120,DOCKING,12.85666667,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-RCN-9f0de475-1,AAR-RCN-9f0de475,Cc1cc(C)[n+](C)c(C#N)n1,,Aaron Keeley,FALSE,TRUE,TRUE,TRUE,FALSE,"From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was synthesized at RCNS. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i. e. Diamond Light Source, Weizmann Institute, University Oxford)",,,,,,,,,,FALSE,FALSE,3.586600336,0.083241686,1,,15/08/2020,,01/09/2020,4,3,FALSE,15,1,782,120,120,DOCKING,12.85666667,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-044491d2-1,MAT-POS-044491d2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCCC2O)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Compounds chosen through FEP by the Chodera Lab, can be made through a simple Buchwald route from common intermediate and Enamine building blocks.",19.7,4.705533774,,x11764,x11764,x11764,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.062590092,0.24718577,1,16/08/2020,16/08/2020,16/08/2020,22/09/2020,4,3,FALSE,862,7,148,23,23,FEP,6.67,10.15295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-044491d2-2,MAT-POS-044491d2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds chosen through FEP by the Chodera Lab, can be made through a simple Buchwald route from common intermediate and Enamine building blocks.",23,4.638272164,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.490230468,0.2763491,1,16/08/2020,16/08/2020,16/08/2020,06/10/2020,4,3,FALSE,862,7,148,23,23,FEP,6.67,10.15295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-044491d2-3,MAT-POS-044491d2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Compounds chosen through FEP by the Chodera Lab, can be made through a simple Buchwald route from common intermediate and Enamine building blocks.",25.3,4.596879479,,x12321,x12321,x12321,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.326580073,0,0,16/08/2020,16/08/2020,16/08/2020,12/11/2020,4,3,FALSE,862,7,148,23,23,FEP,6.67,10.15295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-044491d2-4,MAT-POS-044491d2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2C(C(F)(F)F)C2C(F)(F)F)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Compounds chosen through FEP by the Chodera Lab, can be made through a simple Buchwald route from common intermediate and Enamine building blocks.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.648108591,0.24683052,1,,16/08/2020,16/08/2020,,-1,3,FALSE,862,7,148,23,23,FEP,6.67,10.15295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-044491d2-5,MAT-POS-044491d2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(N4CCCCC4)(C2)C3)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Compounds chosen through FEP by the Chodera Lab, can be made through a simple Buchwald route from common intermediate and Enamine building blocks.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.588193055,0.13895497,1,,16/08/2020,16/08/2020,,-1,3,FALSE,862,7,148,23,23,FEP,6.67,10.15295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-044491d2-6,MAT-POS-044491d2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2(C)CCC(F)(F)CC2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds chosen through FEP by the Chodera Lab, can be made through a simple Buchwald route from common intermediate and Enamine building blocks.",14.7,4.832682665,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.866589793,0,0,16/08/2020,16/08/2020,16/08/2020,12/11/2020,4,3,FALSE,862,7,148,23,23,FEP,6.67,10.15295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-044491d2-7,MAT-POS-044491d2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCC(C)(C)C#N)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Compounds chosen through FEP by the Chodera Lab, can be made through a simple Buchwald route from common intermediate and Enamine building blocks.",36.5,4.437707136,,x12300,x12300,x12300,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.610567624,0,0,16/08/2020,16/08/2020,16/08/2020,04/11/2020,4,3,FALSE,862,7,148,23,23,FEP,6.67,10.15295,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-1,MAT-POS-f42f3716,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3CC3(F)F)cc2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,8.44,5.073657553,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.885865428,0,0,16/08/2020,16/08/2020,16/08/2020,09/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-2,MAT-POS-f42f3716,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(S(C)(=O)=O)cc2Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.307658191,0,0,16/08/2020,16/08/2020,16/08/2020,09/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-3,MAT-POS-f42f3716,COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,13.2,4.879426069,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.220285022,0,0,16/08/2020,16/08/2020,16/08/2020,09/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-4,MAT-POS-f42f3716,CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,31.6,4.500312917,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.228425962,0,0,16/08/2020,16/08/2020,16/08/2020,09/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-5,MAT-POS-f42f3716,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3(C)CCO3)cc2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,8.95,5.048176965,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.947378311,0,0,16/08/2020,16/08/2020,16/08/2020,15/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-6,MAT-POS-f42f3716,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,31.9,4.496209317,,x11564,x11564,x11564,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.311932116,0,0,16/08/2020,16/08/2020,16/08/2020,09/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-7,MAT-POS-f42f3716,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnn(C)c2C(F)F)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,19.3,4.714442691,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.69521027,0,0,16/08/2020,16/08/2020,16/08/2020,15/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-8,MAT-POS-f42f3716,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(/C=C(/c2ccccc2)C(F)(F)F)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,22.8,4.642065153,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.533341615,0,0,16/08/2020,16/08/2020,16/08/2020,09/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f42f3716-9,MAT-POS-f42f3716,CCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,P4 site exploration as decided by FEP simulations of Chodera Lab. All can be made from common intermediate by a Suzuki route with Enamine building blocks.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.433353212,0,0,16/08/2020,16/08/2020,16/08/2020,15/09/2020,4,3,FALSE,862,9,156,26,26,FEP,8.74030303,11.26300505,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6d04362c-1,ALP-POS-6d04362c,CN(C)c1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Expanding around ALP-POS-d2866bdf-1.,5.05,5.296708622,,x12419,x12419,x12419,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.138825361,0.08179731,1,17/08/2020,17/08/2020,25/08/2020,17/11/2020,4,3,FALSE,893,7,38,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6d04362c-2,ALP-POS-6d04362c,CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Expanding around ALP-POS-d2866bdf-1. Focused benzotriazole exploration. benzotriazoles that scored as the most promising in FEP.,0.497,6.303643611,,x12423,x12423,x12423,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.247009632,0.08221215,1,17/08/2020,17/08/2020,25/08/2020,17/11/2020,4,3,FALSE,893,7,273,111,111,MANUAL_POSSIBLY,36.7817757,23.55313925,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6d04362c-3,ALP-POS-6d04362c,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Expanding around ALP-POS-d2866bdf-1.,6.56,5.183096161,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.393659222,0.08221232,1,17/08/2020,17/08/2020,25/08/2020,17/11/2020,4,3,FALSE,893,7,38,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6d04362c-4,ALP-POS-6d04362c,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Expanding around ALP-POS-d2866bdf-1.,11.6,4.935542011,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.442161396,0.082221806,1,17/08/2020,17/08/2020,25/08/2020,04/11/2020,4,3,FALSE,893,7,38,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6d04362c-5,ALP-POS-6d04362c,O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Expanding around ALP-POS-d2866bdf-1.,19.8,4.70333481,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.227720609,0.08124369,1,17/08/2020,17/08/2020,25/08/2020,04/11/2020,4,3,FALSE,893,7,38,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-1,NAU-LAT-b0463c38,O=C1C(=O)N(Cc2ncon2)c2ccc(-c3cccc(Cl)c3)cc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,2.468507051,0.085206784,1,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-2,NAU-LAT-b0463c38,COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1NC(=O)C2=O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,2.337328654,0.05423004,0,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-3,NAU-LAT-b0463c38,COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1N(Cc1ncon1)C(=O)C2=O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,2.7515203,0.6274444,,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-4,NAU-LAT-b0463c38,O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4Cc3ncon3)c2)N1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,3.444182353,0.3148899,3,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-5,NAU-LAT-b0463c38,O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)C(=O)C(=O)N4)c2)N1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,3.130886736,0.27119145,3,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-6,NAU-LAT-b0463c38,N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ncon2)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,2.78954739,0.08692441,1,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-7,NAU-LAT-b0463c38,N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,2.423936123,0.08046606,1,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-8,NAU-LAT-b0463c38,N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cncc(C#N)c4)ccc32)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,2.439423699,0.18255728,1,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b0463c38-9,NAU-LAT-b0463c38,N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cccc(Cl)c4)ccc32)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Expansion of isatin hits by merging with other hits in Fragalysis,,,,,,,,,Isatins,FALSE,FALSE,2.130734154,0.18214004,1,,17/08/2020,,,-1,3,FALSE,172,9,67,11,11,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f7918075-2,MAT-POS-f7918075,O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249. More close analogs around VLA-UCB-1dbca3b4-15.",0.764,6.116906641,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.7393363,0.12392948,0,18/08/2020,18/08/2020,11/09/2020,22/09/2020,4,3,FALSE,862,6,707,290,290,MANUAL_POSSIBLY,90.41193548,30.77225968,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f7918075-5,MAT-POS-f7918075,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249.",4.27,5.369572125,,x11499,x11499,x11499,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.135824957,0,0,18/08/2020,18/08/2020,18/08/2020,01/09/2020,4,3,FALSE,862,6,302,39,39,MANUAL,7.672626263,13.6589697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f7918075-7,MAT-POS-f7918075,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.399782851,0.08635702,1,,18/08/2020,23/03/2021,,-1,3,FALSE,862,6,927,384,384,MANUAL_POSSIBLY,127.6627168,35.53847572,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f7918075-8,MAT-POS-f7918075,O=C(Cc1cccc(Cl)c1)Nc1cncc2nc[nH]c12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"All quick follow ups to isoquinoline hit. First two are via amide coupling while rest are from buchwald route with Br https://www. enaminestore. com/realdb/Z1675865540, https://www. enaminestore. com/realdb/Z1848696683, EN300-238641, EN300-6778201, EN300-6786798, EN300-300425, EN300-300425, EN300-84249.",13.3,4.876148359,,x11742,x11742,x11742,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.396898289,0,0,18/08/2020,18/08/2020,18/08/2020,22/09/2020,4,3,FALSE,862,6,302,39,39,MANUAL,7.672626263,13.6589697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1e5f28a7-1,MAT-POS-1e5f28a7,COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Isolated intermediate of EDG-MED-0da5ad92-5.,,,,x11488,x11488,x11488,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.639277626,0.15360186,1,,18/08/2020,,26/08/2020,3,3,FALSE,862,1,46,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-d94803a2-1,DAV-UNK-d94803a2,O=C(CN1N=C(c2ccc(F)cc2)Cn2c(cc3ccccc32)C1=O)N1CCOCC1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,Docking of library in active site. Top scoring molecules chosen based on orientation of possible reactive species respective to active site.,,,,,,,,,,FALSE,FALSE,2.657166781,0.058081266,0,,18/08/2020,,,-1,3,FALSE,16,5,142,21,21,DOCKING,10.20090909,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-d94803a2-2,DAV-UNK-d94803a2,CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,Docking of library in active site. Top scoring molecules chosen based on orientation of possible reactive species respective to active site.,,,,,,,,,,FALSE,FALSE,3.140014467,0,0,,18/08/2020,,,-1,3,FALSE,16,5,142,21,21,DOCKING,10.20090909,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-d94803a2-3,DAV-UNK-d94803a2,COc1cccc(CNCC(=O)CN2C(=O)[C@@]3(Nc4ccccc4-c4nnnn43)c3ccccc32)c1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,Docking of library in active site. Top scoring molecules chosen based on orientation of possible reactive species respective to active site.,,,,,,,,,,FALSE,FALSE,3.815203251,0.32786718,3,,18/08/2020,,,-1,3,FALSE,16,5,142,21,21,DOCKING,10.20090909,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-d94803a2-4,DAV-UNK-d94803a2,Cn1ccc(N2CCC[C@@H](NC(=O)c3cc(-n4cccc4)cc(C(F)(F)F)c3)C2=O)n1,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,Docking of library in active site. Top scoring molecules chosen based on orientation of possible reactive species respective to active site.,,,,,,,,,,FALSE,FALSE,3.238291125,0,0,,18/08/2020,,,-1,3,FALSE,16,5,142,21,21,DOCKING,10.20090909,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-d94803a2-5,DAV-UNK-d94803a2,NC(=O)c1ccc(NC(=O)N2CCC[C@@H](c3cc(F)ccc3F)C2)cc1F,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,Docking of library in active site. Top scoring molecules chosen based on orientation of possible reactive species respective to active site.,,,,,,,,,,FALSE,FALSE,2.67302411,0,0,,18/08/2020,,,-1,3,FALSE,16,5,142,21,21,DOCKING,10.20090909,11.30977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-UNK-7bdfd6f8-1,DAV-UNK-7bdfd6f8,O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(NS(=O)(=O)c3cccs3)ccc(=O)n1C2,,Davide Cazzola,FALSE,FALSE,FALSE,FALSE,FALSE,Fragment extension based on fragment x0689.,,,,,,,,,,FALSE,FALSE,4.160614414,0,0,,18/08/2020,,,-1,3,FALSE,16,1,45,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-1,ALP-POS-bad7201a,O=C(Nc1nnc2ccccn12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.443707491,0.09000644,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-2,ALP-POS-bad7201a,O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.743638821,0.09108879,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-3,ALP-POS-bad7201a,CN(C)c1ccc(N(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.711195579,0.08937362,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-4,ALP-POS-bad7201a,Cc1ccc(N(Cc2ccn(C)c2)C(=O)Cn2cnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.408807619,0.12943348,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-5,ALP-POS-bad7201a,COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.255055271,0.08228975,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-6,ALP-POS-bad7201a,O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.551149273,0.16391625,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-7,ALP-POS-bad7201a,CCC(=O)Nc1ccc(N(Cc2ccoc2)C(=O)Nn2cnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.620161035,0.13386394,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-8,ALP-POS-bad7201a,O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.805974611,0.25435948,2,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-9,ALP-POS-bad7201a,Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.604219166,0.090332955,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-10,ALP-POS-bad7201a,CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.38309624,0.08968916,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-11,ALP-POS-bad7201a,Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.188556252,0.34681275,2,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-12,ALP-POS-bad7201a,Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.810682201,0.16463359,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-13,ALP-POS-bad7201a,O=C1CCCCN1c1ccc(N(Cc2ccoc2)C(=O)Nc2nnn3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.894335065,0.2090936,2,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bad7201a-14,ALP-POS-bad7201a,CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focused benzotriazole exploration,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.13023755,0.094015144,1,,18/08/2020,,,-1,3,FALSE,893,14,35,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6747fa38-1,ALP-POS-6747fa38,CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Merging BEN-DND-93268d01-8 with ADA-UCB-6c2cb422-1. Merging of BEN-DND-93268d01-8 with ADA-UCB-6c2cb422-1. Docking and alignment of ideas to existing compounds and crystal structures. Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe. Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements",75.6,4.121478204,,x11541,x11541,x11541,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.014073339,0.08615536,1,18/08/2020,18/08/2020,23/08/2020,22/09/2020,4,3,FALSE,893,5,1133,471,471,MANUAL_POSSIBLY,164.9087387,40.31088198,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-a33ae3bd-1,GIA-UNK-a33ae3bd,O=C(O)c1ccc(O)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,4-Hydroxybenzoic acid This is a molecule found from vitex negundo,,,,,,,,,,FALSE,FALSE,1.380525777,0,0,,18/08/2020,,,-1,3,FALSE,1878,1,67,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-4c151a93-1,GIA-UNK-4c151a93,CCCCCCCCCCCC(=O)OCC(O)CO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Monolaurin - Found in coconut oil Source: https://www. nutraingredients-asia. com/Article/2020/03/11/Coconut-and-COVID-19-Philippines-studying-antiviral-properties-of-coconut-oil-as-potential-treatment.,,,,,,,,,,FALSE,FALSE,2.43994737,0,0,,18/08/2020,,,-1,3,FALSE,1878,1,202,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-1,ALP-POS-8ed8d9ec,CCC(=O)Nc1ccc(N(Cc2ccoc2)C(=O)Nc2n[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.526245916,0.14367795,1,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-2,ALP-POS-8ed8d9ec,COc1ccc(N(Cc2ccoc2)C(=O)Cc2c[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.279180879,0.083391264,1,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-3,ALP-POS-8ed8d9ec,COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.720647663,0.15912983,1,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-4,ALP-POS-8ed8d9ec,CN(C)c1ccc(C(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.122160188,0.28686136,2,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-5,ALP-POS-8ed8d9ec,CCC(=O)Nc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.231034259,0.3769084,2,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-6,ALP-POS-8ed8d9ec,O=C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.187747491,0.08258491,1,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-7,ALP-POS-8ed8d9ec,CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent. Atomic modifications to ALP-POS-d2866bdf-1 connection table that are intended to enhance affinity Design 1: Replacement of benzotriazole N2 with CH would be expected to lead to an increase in the hydrogen bond (HB) basicity of N3 (which accepts HB from H163 sidechain) while reducing energetic penalty associated with desolvation of N2 (which does not accept HB from protein). For benzotriazole, I would anticipate that N2 will be a significantly weaker HB acceptor than N3. Design 2: Replace thiophene with pyrazole so as to donate HB to backbone carbonyl oxygen of E166 (interactions with this HB acceptor can be observed in a number of protein structures although some movement of the heterocyclic ring will be necessary)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.385812673,0.08530224,1,,18/08/2020,,,-1,3,FALSE,893,18,1779,727,,MANUAL_POSSIBLY,270.114,54.01715059,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-8,ALP-POS-8ed8d9ec,O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.24063208,0.29181373,2,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-9,ALP-POS-8ed8d9ec,Cn1ccc(CN(C(=O)Nn2cnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.711960597,0.13536601,1,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-10,ALP-POS-8ed8d9ec,COc1ccc(N(Cc2ccsc2)C(=O)Nc2nnn3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.660181463,0.16626894,1,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-11,ALP-POS-8ed8d9ec,CCC(=O)Nc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.869008313,0.28677145,2,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-12,ALP-POS-8ed8d9ec,O=C(Cc1n[nH]c2ccccc12)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55730872,0.08587496,1,,18/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-13,ALP-POS-8ed8d9ec,O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent. Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.504178746,0,0,19/08/2020,19/08/2020,25/08/2020,28/10/2020,4,3,FALSE,893,18,521,211,211,MANUAL_POSSIBLY,76.34526066,28.69475403,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-14,ALP-POS-8ed8d9ec,O=C(Nn1cnc2ccccc21)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.080772342,0.25213242,2,,19/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-15,ALP-POS-8ed8d9ec,Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.821008051,0.23366606,1,,19/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8ed8d9ec-16,ALP-POS-8ed8d9ec,Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"A focused set around the benzotriazole scaffold, designed such as we can disentangle the effect of P1 substituent, amide/retroamide/urea, and P1' substituent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.051933766,0.3225418,2,,19/08/2020,,,-1,3,FALSE,893,18,159,24,24,MANUAL_POSSIBLY,54.094,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-1,JON-UIO-d041ac75,O=C(Sc1cncc(Br)c1)c1ccccc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.317247806,0.08655857,1,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-2,JON-UIO-d041ac75,O=C(Sc1cncc(F)c1)c1ccccc1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.306237104,0.086078785,1,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-3,JON-UIO-d041ac75,O=C(Oc1cncc(Br)c1)c1ccccc1P,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.961223499,0.41769552,4,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-4,JON-UIO-d041ac75,NNc1cccc(C(=O)Oc2cncc(Br)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.197821761,0.092535436,1,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-5,JON-UIO-d041ac75,NNc1cccc(C(=O)Oc2cncc(F)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.18965253,0.094034664,1,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-6,JON-UIO-d041ac75,Nc1cc2cccc(C(=O)Sc3cncc(F)c3)c2c(O)n1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,3.055984896,0.31842107,4,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-7,JON-UIO-d041ac75,Nc1cc2cccc(C(=O)Sc3cncc(Br)c3)c2c(N)n1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.963532786,0.31714964,4,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-8,JON-UIO-d041ac75,NC(N)(O)c1cccc(C(=O)Oc2cncc(Br)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.591322509,0.53854716,,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-9,JON-UIO-d041ac75,NC(N)(O)c1cccc(C(=O)Oc2cncc(F)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.583747404,0.5289058,,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-10,JON-UIO-d041ac75,NC(=O)Oc1c(Br)cccc1C(=O)Sc1cncc(Br)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.910431949,0.26719192,2,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-11,JON-UIO-d041ac75,NNNS(=O)(=O)c1cccc(C(=O)Oc2cncc(Br)c2)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.545513521,0.41689613,,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-12,JON-UIO-d041ac75,O=C(CF)Oc1cncc(Br)c1,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,2.693826876,0.08692667,1,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-13,JON-UIO-d041ac75,O=S(=O)(COc1cncc(Br)c1)NP,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,3.711922118,0.54734117,,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UIO-d041ac75-14,JON-UIO-d041ac75,O=C(c1c(F)cccc1P)c1c(P)cccc1P,,Jonas Verhellen,FALSE,FALSE,FALSE,FALSE,FALSE,"Functional similarity to current lead, spread out over range of pharmacological properties",,,,,,,,,,FALSE,FALSE,4.310720469,0.8171642,,,19/08/2020,,,-1,3,FALSE,160,14,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-1,GIA-UNK-b9c616ea,O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor.",,,,,,,,,,FALSE,FALSE,2.336931794,0.090067394,1,,19/08/2020,,,-1,3,FALSE,97,9,168,23,23,MANUAL,12.04230769,12.78360769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-2,GIA-UNK-b9c616ea,Clc1cncc(OCc2cccc3[nH]ccc23)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor. Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro",,,,,,,,,,FALSE,FALSE,2.161231391,0.082986265,1,,19/08/2020,,,-1,3,FALSE,97,9,673,279,279,MANUAL_POSSIBLY,100.2955474,31.69146204,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-3,GIA-UNK-b9c616ea,Clc1cncc(COc2cccc3[nH]ccc23)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor.",,,,,,,,,,FALSE,FALSE,2.165275513,0.083548166,1,,19/08/2020,,,-1,3,FALSE,97,9,168,23,23,MANUAL,12.04230769,12.78360769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-4,GIA-UNK-b9c616ea,O=C(Nc1cccc2[nH]ccc12)c1cncc(Cl)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor.",,,,,,,,,,FALSE,FALSE,2.088998034,0.053359974,0,,19/08/2020,,,-1,3,FALSE,97,9,168,23,23,MANUAL,12.04230769,12.78360769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-5,GIA-UNK-b9c616ea,CN(C(=O)c1cncc(Cl)c1)c1cccc2[nH]ccc12,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor.",,,,,,,,,,FALSE,FALSE,2.390944945,0.13491431,1,,19/08/2020,,,-1,3,FALSE,97,9,168,23,23,MANUAL,12.04230769,12.78360769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-6,GIA-UNK-b9c616ea,O=C(Oc1cc(F)cc(Cl)c1)c1cccc2[nH]ccc12,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor.",,,,,,,,,,FALSE,FALSE,2.148484216,0.08856237,1,,19/08/2020,,,-1,3,FALSE,97,9,168,23,23,MANUAL,12.04230769,12.78360769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-7,GIA-UNK-b9c616ea,Clc1cncc(CCc2cccc3[nH]ccc23)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor.",,,,,,,,,,FALSE,FALSE,2.18338785,0.16130985,2,,19/08/2020,,,-1,3,FALSE,97,9,168,23,23,MANUAL,12.04230769,12.78360769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-b9c616ea-8,GIA-UNK-b9c616ea,O=C(Oc1cncc(Cl)c1)c1cccc2c1ccn2C(=O)CCl,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,"Some modification of the active molecule ALP-POS-c59291d4-5, in order to explore the linker, the chloroaryl mojety and the combination with an irreversible inhibitor.",,,,,,,,,,FALSE,FALSE,2.609720838,0.09422818,1,,19/08/2020,,,-1,3,FALSE,97,9,168,23,23,MANUAL,12.04230769,12.78360769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3883fa4f-1,GIA-UNK-3883fa4f,O=C(Oc1cncc(Cl)c1)c1cccc(O)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of the active molecule ALP-POS-c59291d4-5.,,,,,,,,,,FALSE,FALSE,2.05297812,0.09010273,1,,19/08/2020,,,-1,3,FALSE,97,3,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3883fa4f-2,GIA-UNK-3883fa4f,Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of the active molecule ALP-POS-c59291d4-5.,,,,,,,,,,FALSE,FALSE,2.189482195,0.09035885,1,,19/08/2020,,,-1,3,FALSE,97,3,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GIA-UNK-3883fa4f-3,GIA-UNK-3883fa4f,O=C(Oc1cncc(Cl)c1)c1cccc2[nH]c(=O)ccc12,,Gianfranco Lopopolo,FALSE,FALSE,FALSE,FALSE,FALSE,Modification of the active molecule ALP-POS-c59291d4-5.,,,,,,,,,,FALSE,FALSE,2.23545439,0.0928791,1,,19/08/2020,,,-1,3,FALSE,97,3,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-1,ALP-POS-a3de0cb1,CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Nn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,3.59,5.444905551,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.424623704,0,0,20/08/2020,20/08/2020,25/08/2020,25/11/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-2,ALP-POS-a3de0cb1,CCC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Nc2nnn3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.583236324,0.16889901,1,,20/08/2020,25/08/2020,,-1,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-3,ALP-POS-a3de0cb1,COc1ccc(C(Cc2ccsc2)C(=O)Nc2n[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.757079471,0,0,20/08/2020,20/08/2020,25/08/2020,13/10/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-4,ALP-POS-a3de0cb1,Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.664399058,0.13656649,1,,20/08/2020,25/08/2020,,-1,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-5,ALP-POS-a3de0cb1,Cc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2n[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.819094713,0.25060987,1,20/08/2020,20/08/2020,25/08/2020,04/11/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-6,ALP-POS-a3de0cb1,Cc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.775112772,0,0,20/08/2020,20/08/2020,25/08/2020,12/11/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-7,ALP-POS-a3de0cb1,CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.002464462,0.24135345,2,20/08/2020,20/08/2020,25/08/2020,01/10/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-8,ALP-POS-a3de0cb1,O=C(Nc1nnn2ccccc12)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.225871196,0.31960037,2,,20/08/2020,25/08/2020,,-1,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-10,ALP-POS-a3de0cb1,CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nc2nnc3ccccn23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.039288393,0,0,20/08/2020,20/08/2020,25/08/2020,13/10/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-11,ALP-POS-a3de0cb1,Cn1cc(CN(C(=O)Nc2n[nH]c3ccccc23)c2ccc(N3CCOCC3)cc2)cn1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.589800695,0.1372996,1,,20/08/2020,25/08/2020,,-1,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-12,ALP-POS-a3de0cb1,O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.907881626,0,0,20/08/2020,20/08/2020,25/08/2020,06/10/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-13,ALP-POS-a3de0cb1,O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,50.9,4.293282218,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.042590457,0.24788895,2,20/08/2020,20/08/2020,25/08/2020,13/10/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-14,ALP-POS-a3de0cb1,COc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2c[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.754578992,0,0,20/08/2020,20/08/2020,25/08/2020,21/10/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-15,ALP-POS-a3de0cb1,COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.956785781,0,0,20/08/2020,20/08/2020,25/08/2020,09/09/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a3de0cb1-16,ALP-POS-a3de0cb1,O=C1CCCCN1c1ccc(N(Cc2ccccc2)C(=O)Cc2n[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focused design around benzotriazole. Taken on board Ed's suggestions to go for N-methyl pyrazole,39.4,4.404503778,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.392623282,0.1424095,1,20/08/2020,20/08/2020,25/08/2020,01/10/2020,4,3,FALSE,893,15,98,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIL-FAC-5bdffd6b-1,MIL-FAC-5bdffd6b,CCN(CC)C(C)CC[C@H](C)Nc1c(Cl)cnc2cc(Cl)ccc12,,Milorad Zjalic,FALSE,FALSE,FALSE,FALSE,FALSE,This is derived from chloroquine molecule it has added methyl group prior to nitrogen and second chlorine. It would be superb if simulation can show where it interacts with viral proteins.,,,,,,,,,,FALSE,FALSE,3.256818178,0.37521282,2,,20/08/2020,,,-1,3,FALSE,1,1,190,31,31,MANUAL_POSSIBLY,7.638333333,11.07369167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-6ab519a7-1,MIC-UNK-6ab519a7,CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I have no good reason to say that, but I guess that chlorophenyl would go in one pocket and acetylpiperazine would go in pocket occupied by cyclohexylethyl in JOR-UNI-2fc98d0b-12 or phenylenediamine in ALP-POS-c59291d4-2. Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements. Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide). Merge of ALP-POS-6747fa38-1 with JAN-GHE-83b26c96-10 based on their x-rays (x10395 and x11541).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.753607873,0.1636616,1,,20/08/2020,,,-1,3,FALSE,287,4,1175,490,490,MANUAL_POSSIBLY,169.8493435,40.95350306,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-4ca1325a-1,TIM-UNK-4ca1325a,Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,docking. pemirolast potassium,,,,,,,,,,FALSE,FALSE,2.567941307,0,0,,20/08/2020,,,-1,3,FALSE,10,1,30,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-e07ecbff-1,TIM-UNK-e07ecbff,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,2.544708742,0,0,,21/08/2020,,,-1,3,FALSE,10,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-489d6f60-1,TIM-UNK-489d6f60,O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,3.220132997,0,0,,21/08/2020,,,-1,3,FALSE,10,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-bcd886f8-1,TIM-UNK-bcd886f8,NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,bye eye.,,,,,,,,,Ugi,FALSE,FALSE,3.498751964,0,0,,21/08/2020,,,-1,3,FALSE,10,1,10,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAR-UNK-3268ad3c-1,GAR-UNK-3268ad3c,O=C(CS)N1CCN2[C@H](C1)c1ccsc1S2(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye. More strained version,,,,,,,,,,FALSE,FALSE,3.881324343,0.39746743,3,,22/08/2020,,,-1,3,FALSE,1878,1,31,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LH_-UNK-b5bf7f01-1,LH_-UNK-b5bf7f01,CC(C)(CNC1CCC2(CC1)OOC1(/C=C\C=C/C=C\C1)O2)NC(=O)O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"based off of antimalarial drug scaffold, by eye. ozonide can be relatively stable",,,,,,,,,,FALSE,FALSE,4.859153466,0.8849809,,,22/08/2020,,,-1,3,FALSE,1878,1,82,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAR-UNK-2603e714-1,GAR-UNK-2603e714,CC(C)(C)c1ccc2nnc(C(=O)C(c3cccnc3)N(C(=O)CCS)n3cc(O)nn3)n2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,,,,,,,,FALSE,FALSE,4.113796228,0.774318,,,22/08/2020,,,-1,3,FALSE,1878,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-bbdeee69-1,TIM-UNK-bbdeee69,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,by eye.,,,,,,,,,,FALSE,FALSE,2.377762195,0,0,,23/08/2020,,,-1,3,FALSE,10,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIK-UNK-2b2cc3cc-1,VIK-UNK-2b2cc3cc,CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Docking.,,,,,,,,,,FALSE,FALSE,4.815315998,0.19459103,0,,23/08/2020,,,-1,3,FALSE,1878,1,10,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fa06b69f-6,MAT-POS-fa06b69f,O=C1OC(c2cccs2)=N/C1=C\c1ccc(N2CCOCC2)s1,O=CC(NC(=O)C1=CC=CS1)=CC1=CC=C(S1)N1CCOCC1,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Follow up on HTS hits that are available from Enamine.,,,,x11894,x11894,,Moonshot - other active site,,,FALSE,FALSE,2.806474841,0,0,,23/08/2020,23/08/2020,,-1,3,FALSE,862,1,56,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-87c86d55-1,ALP-POS-87c86d55,CN(C)c1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Thiophene -> thiazole swap.,,,,x12143,x12143,x12143,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.502544297,0.08242343,1,,24/08/2020,,21/10/2020,4,3,FALSE,893,2,29,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-87c86d55-2,ALP-POS-87c86d55,CCC(=O)Nc1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Thiophene -> thiazole swap.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.463874563,0.13048258,1,,24/08/2020,,04/11/2020,4,3,FALSE,893,2,29,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-1,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOC[C@H]2C)c1,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.886022731,0,0,,24/08/2020,,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-2,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.608554473,0.1444828,1,,25/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-3,CHO-MSK-6e55470f,C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.764389417,0.17251103,2,,25/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-4,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)N2CC[C@]3(CO)CCC[C@@H]23)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.560288044,0.28056103,2,,25/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-5,CHO-MSK-6e55470f,Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1,,John Chodera,TRUE,TRUE,TRUE,TRUE,TRUE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,23.9,4.621602099,,x11723,x11723,x11723,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.382170238,0.13618195,1,26/08/2020,26/08/2020,25/08/2020,15/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-6,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn[nH]c2-c2ccccc2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.425479088,0.13635239,1,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-7,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,20.6,4.68613278,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.540068319,0.16233277,2,26/08/2020,26/08/2020,25/08/2020,22/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-8,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc([C@H]3C[C@H]3C)o2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.159219117,0.2550065,1,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-9,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc([C@H]3C[C@H]3C)o2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.414739755,0.25413692,1,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-10,CHO-MSK-6e55470f,COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.522597127,0.17291532,2,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-11,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2sc(NC(=O)OC(C)(C)C)nc2C)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.63675016,0.14136285,1,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-12,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn(-c3cc(F)ccc3F)n2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.568665268,0.14471304,1,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-13,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OC(F)F)cc2F)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.413988054,0.13585563,1,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-14,CHO-MSK-6e55470f,COc1cc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)ccc1OC(F)F,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.349264819,0,0,26/08/2020,26/08/2020,25/08/2020,15/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-15,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn([C@@H]3CCOC4(CCNCC4)C3)nn2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.94998435,0.24264969,2,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-16,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cn(CCCN)nn2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.543628036,0.167149,2,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-17,CHO-MSK-6e55470f,CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.523820743,0,0,26/08/2020,26/08/2020,25/08/2020,15/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-18,CHO-MSK-6e55470f,C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1ccc([C@H]2C[C@@H]2C)o1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.493668942,0.27904004,2,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-19,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cc(-c3ccc(Cl)cc3)no2)c1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.392958565,0.13635577,1,26/08/2020,26/08/2020,25/08/2020,22/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-20,CHO-MSK-6e55470f,COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.299131308,0.13994095,1,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-21,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc(OCc3ccccc3F)cc2)c1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,100,4,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.250736759,0,0,26/08/2020,26/08/2020,25/08/2020,15/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-22,CHO-MSK-6e55470f,COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,72.1,4.142064735,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.390150357,0,0,26/08/2020,26/08/2020,25/08/2020,22/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-23,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.567034022,0.16599013,2,,26/08/2020,25/08/2020,,-1,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-6e55470f-24,CHO-MSK-6e55470f,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nn(C(=O)OC(C)(C)C)c3ccccc23)c1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Best compounds from nucleophilic displacement F@H sprint for FEP from Enamine BB.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.658164269,0.14327984,1,26/08/2020,26/08/2020,25/08/2020,15/09/2020,4,3,FALSE,74,24,83,13,13,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7374c256-2,PET-UNK-7374c256,CN(C)c1ccc(N(Cc2ccn[nH]2)C(=O)Cn2nnc3ccccc32)cc1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"Atomic modifications to ALP-POS-d2866bdf-1 connection table that are intended to enhance affinity Design 1: Replacement of benzotriazole N2 with CH would be expected to lead to an increase in the hydrogen bond (HB) basicity of N3 (which accepts HB from H163 sidechain) while reducing energetic penalty associated with desolvation of N2 (which does not accept HB from protein). For benzotriazole, I would anticipate that N2 will be a significantly weaker HB acceptor than N3. Design 2: Replace thiophene with pyrazole so as to donate HB to backbone carbonyl oxygen of E166 (interactions with this HB acceptor can be observed in a number of protein structures although some movement of the heterocyclic ring will be necessary). Three structural variations of ALP-POS-d2866bdf-1 (x10876) that are intended to map the structure-activity relationship for this series. [1] Replace P1 benzotriazole with isoquinoline (good P1 substituent in 3-aminoquinoline series) [2] Replace dimethylamino group with methylsulfonyl (this is intended to exploit shallow concave region on protein surface, will also make the benzene ring less electron rich and is likely to lead to better solubility) [3] Replace thiophene with pyrazole in attempt to donate a hydrogen bond to backbone carbonyl oxygen of E166 (this has been observed in fragment structures such as AAR-POS-d2a4d1df-2 (X0104) The docking file contains the protein and ligand structures for ALP-POS-d2866bdf-1 (X10876) and proposed binding modes for the three designs",15.9,4.798602876,,x11797,x11797,x11797,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.550315237,0,0,26/08/2020,26/08/2020,13/09/2020,01/10/2020,4,3,FALSE,620,2,3031,1250,,MANUAL_POSSIBLY,462.774,79.28368754,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-1,LON-WEI-4d77710c,COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.108997419,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-2,LON-WEI-4d77710c,O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.521564819,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-3,LON-WEI-4d77710c,CC(C)N(C(=O)Cc1c(O)c2ccccc2[nH]c1=O)C(C)C,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.432577073,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-4,LON-WEI-4d77710c,Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.231807193,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-5,LON-WEI-4d77710c,COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.006717371,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-6,LON-WEI-4d77710c,CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.026340027,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-8,LON-WEI-4d77710c,CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.84219805,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-9,LON-WEI-4d77710c,Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.348134533,0,0,,26/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-10,LON-WEI-4d77710c,O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.380853639,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-11,LON-WEI-4d77710c,COC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.847860379,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-12,LON-WEI-4d77710c,CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.004544585,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-13,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.739257449,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-18,LON-WEI-4d77710c,COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.046416002,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-19,LON-WEI-4d77710c,O=C(O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.396639109,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-20,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.313263478,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-21,LON-WEI-4d77710c,Cc1cccnc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.279253304,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-22,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.188382764,0,0,,27/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-23,LON-WEI-4d77710c,Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.114069874,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-24,LON-WEI-4d77710c,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.203009857,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-26,LON-WEI-4d77710c,CCCc1c(C)[nH]c2[nH]n(-c3ccccc3)c(=O)c2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.591789383,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-27,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.205729074,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-28,LON-WEI-4d77710c,COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.235057549,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-29,LON-WEI-4d77710c,CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.452598758,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-30,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.259103506,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-32,LON-WEI-4d77710c,N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.630026428,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-33,LON-WEI-4d77710c,COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.859197983,0,0,,28/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-36,LON-WEI-4d77710c,COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.174321797,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-37,LON-WEI-4d77710c,CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.224493124,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-39,LON-WEI-4d77710c,CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.745880201,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-40,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.460234853,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-41,LON-WEI-4d77710c,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc2cccnc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.566025132,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-42,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.746540745,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-43,LON-WEI-4d77710c,COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.29183896,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-44,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.253867271,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-48,LON-WEI-4d77710c,COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.282067629,0,0,,29/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-49,LON-WEI-4d77710c,Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.106223689,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-51,LON-WEI-4d77710c,Cc1noc(C)c1CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.444124113,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-53,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)N2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,FALSE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.508790821,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-55,LON-WEI-4d77710c,CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.306211539,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-56,LON-WEI-4d77710c,COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.403980917,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-58,LON-WEI-4d77710c,COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.34285358,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-61,LON-WEI-4d77710c,O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)s1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.60679616,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-62,LON-WEI-4d77710c,Nc1n[nH]c2cc(O)nc(O)c12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,3.296159743,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-63,LON-WEI-4d77710c,COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.331174474,0,0,,30/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-64,LON-WEI-4d77710c,O=S(=O)(Nc1ccccc1SCc1cccc(Cl)c1F)c1cc(Cl)sc1Cl,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.481290885,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-65,LON-WEI-4d77710c,CC(C)(C)c1ccc(-c2nnc(Sc3cnc([N+](=O)[O-])s3)o2)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.926785961,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-66,LON-WEI-4d77710c,COC(=O)c1c(C)nn(C(=O)c2cccs2)c1-c1snnc1C,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.945657321,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-67,LON-WEI-4d77710c,O=[N+]([O-])c1cnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.650322082,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-69,LON-WEI-4d77710c,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.510258084,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-70,LON-WEI-4d77710c,N#Cc1cnn(C(=O)c2cccs2)c1C1CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.791485813,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-71,LON-WEI-4d77710c,O=[N+]([O-])c1cnc(Sc2nccc(-c3cccnc3)n2)s1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.736968211,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-73,LON-WEI-4d77710c,Cc1cc(C)c(C#N)c(Sc2ncnc3c2nnn3Cc2ccccc2)n1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.622941938,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-74,LON-WEI-4d77710c,CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.508989486,0,0,,31/08/2020,,17/11/2020,4,3,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-75,LON-WEI-4d77710c,Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.428239042,0,0,,01/09/2020,,17/11/2020,4,4,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-4d77710c-76,LON-WEI-4d77710c,c1ccc(-c2cc(Sc3nnc(-c4cccs4)o3)n3ncnc3n2)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up to Weizmann HTS hits available through vendors for quick delivery. HTS hits from Weizmann screen that were re-sourced for confirmation.,,,,,,,,,,FALSE,FALSE,2.720631265,0,0,,01/09/2020,,17/11/2020,4,4,FALSE,491,110,303,122,122,MANUAL_POSSIBLY,42.49262295,24.57171639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-7a1fe160-1,TIM-UNK-7a1fe160,CC1CCC(C(C)(C)O)C(O)C1,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,https://news. sky. com/story/some-insect-repellents-could-kill-coronavirus-military-study-shows-12057007.,,,,,,,,,,FALSE,FALSE,3.599682691,0,0,,01/09/2020,,,-1,4,FALSE,10,1,105,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9582b2c5-1,MIC-UNK-9582b2c5,CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"It's three-way merger of BEN-DND-93268d01-8, ADA-UCB-6c2cb422-1, and PET-UNK-c9c1e0d8-3. Not sure if N-acetylpiperidine would be at right angle. It should be possible to make all of these using N-acetylpiperidone and Mannich reaction, Wittig reaction and reductive amination",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.645607858,0.49675575,3,,01/09/2020,,,-1,4,FALSE,287,3,275,37,37,MANUAL,9.340387597,12.05882868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9582b2c5-2,MIC-UNK-9582b2c5,CC(=O)N1CCC2C(CC(c3cncc4ccccc34)C(=O)N2c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"It's three-way merger of BEN-DND-93268d01-8, ADA-UCB-6c2cb422-1, and PET-UNK-c9c1e0d8-3. Not sure if N-acetylpiperidine would be at right angle. It should be possible to make all of these using N-acetylpiperidone and Mannich reaction, Wittig reaction and reductive amination",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.603573113,0.3511272,2,,01/09/2020,,,-1,4,FALSE,287,3,275,37,37,MANUAL,9.340387597,12.05882868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9582b2c5-3,MIC-UNK-9582b2c5,CC(=O)N1CCC2C(C1)CN(c1cncc3ccccc13)C(=O)N2c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"It's three-way merger of BEN-DND-93268d01-8, ADA-UCB-6c2cb422-1, and PET-UNK-c9c1e0d8-3. Not sure if N-acetylpiperidine would be at right angle. It should be possible to make all of these using N-acetylpiperidone and Mannich reaction, Wittig reaction and reductive amination",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.377862952,0.41582522,3,,01/09/2020,,,-1,4,FALSE,287,3,275,37,37,MANUAL,9.340387597,12.05882868,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-431b3bfb-1,PET-UNK-431b3bfb,O=C1[C@H](c2cccc(Cl)c2)OCCN1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This design is derived from PET-UNK-c9c1e0d8-3 by replacing a methylene group with oxygen I have submitted the design as a single enantiomer although it may be more convenient to synthesize and assay as racemate. The docking uses the X10959 (ADA-UCB-6c2cb422-1) X-ray crystal structure and the crystallographic ligand is also included in the structure file for the docking. I see PET-UNK-c9c1e0d8-3 as a higher priority than this design,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.899052139,0.24943058,1,,01/09/2020,,,-1,4,FALSE,620,1,436,67,67,DOCKING,12.56899543,12.41398128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-8ad0fd05-1,JOH-MSK-8ad0fd05,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"GC373: feline coronavirus inhibitor claimed to also have activity against SARS-CoV-2 Mpro, after decomposition of GC376 prodrug. See https://www. nature. com/articles/s41467-020-18096-2",,,,,,,,,,FALSE,FALSE,3.43568132,0.23103714,1,,01/09/2020,,,-1,4,FALSE,74,1,184,24,24,MANUAL_POSSIBLY,16.90761905,15.03116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-46727e7b-1,JOH-MSK-46727e7b,CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,GC376: Prodrug form of feline coronavirus inhibitor claimed to inhibit SARS-CoV-2 Mpro. Sodium salt form See https://www. nature. com/articles/s41467-020-18096-2,,,,,,,,,,FALSE,FALSE,3.842884128,0.16094379,0,,01/09/2020,,04/11/2020,4,4,FALSE,74,1,160,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b75fdf9f-1,PET-UNK-b75fdf9f,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Variations of ALP-POS-d2866bdf-1 (x10876) that are intended to map the structure-activity relationship for this series This submission consists of three designs. (1) Replace dimethylamino group with chloro (Me2N doesn't look optimal and Cl may prove 'stickier'). (2) Add bromo substituent with a view to forming a halogen bond with the backbone carbonyl oxygen of H164 (I've also deleted the dimethylamino group in order to improve the chances of halogen bond formation). (3) Replace fused ring of benzotriazole with two methyl groups. The PDB file associated with this submission includes the protein and ligand from X10876 and the three designed ligands. The structural models for the ligands were built by editing the the crystallographic ligand in X10876,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.268457222,0.0833063,1,,02/09/2020,,,-1,4,FALSE,620,3,761,118,118,MANUAL_POSSIBLY,11.58333333,11.83789887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b75fdf9f-2,PET-UNK-b75fdf9f,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1Br,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Variations of ALP-POS-d2866bdf-1 (x10876) that are intended to map the structure-activity relationship for this series This submission consists of three designs. (1) Replace dimethylamino group with chloro (Me2N doesn't look optimal and Cl may prove 'stickier'). (2) Add bromo substituent with a view to forming a halogen bond with the backbone carbonyl oxygen of H164 (I've also deleted the dimethylamino group in order to improve the chances of halogen bond formation). (3) Replace fused ring of benzotriazole with two methyl groups. The PDB file associated with this submission includes the protein and ligand from X10876 and the three designed ligands. The structural models for the ligands were built by editing the the crystallographic ligand in X10876,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.434578275,0.08236524,1,,02/09/2020,,,-1,4,FALSE,620,3,761,118,118,MANUAL_POSSIBLY,11.58333333,11.83789887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b75fdf9f-3,PET-UNK-b75fdf9f,Cc1nnn(CC(=O)N(Cc2ccsc2)c2ccc(N(C)C)cc2)c1C,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Variations of ALP-POS-d2866bdf-1 (x10876) that are intended to map the structure-activity relationship for this series This submission consists of three designs. (1) Replace dimethylamino group with chloro (Me2N doesn't look optimal and Cl may prove 'stickier'). (2) Add bromo substituent with a view to forming a halogen bond with the backbone carbonyl oxygen of H164 (I've also deleted the dimethylamino group in order to improve the chances of halogen bond formation). (3) Replace fused ring of benzotriazole with two methyl groups. The PDB file associated with this submission includes the protein and ligand from X10876 and the three designed ligands. The structural models for the ligands were built by editing the the crystallographic ligand in X10876,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.603661102,0.16264015,1,,02/09/2020,,,-1,4,FALSE,620,3,761,118,118,MANUAL_POSSIBLY,11.58333333,11.83789887,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-667e571f-1,DAR-DIA-667e571f,O=C(Cn1nnc2ccccc21)Nc1cc(Cl)cc(OC2CC(=O)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of features from benzotriazoles and aminopyridine-like hits,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.929705533,0.24822763,2,,02/09/2020,,,-1,4,FALSE,837,7,69,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-667e571f-2,DAR-DIA-667e571f,CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of features from benzotriazoles and aminopyridine-like hits,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.299403148,0.31108207,3,,02/09/2020,,,-1,4,FALSE,837,7,69,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-667e571f-3,DAR-DIA-667e571f,CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of features from benzotriazoles and aminopyridine-like hits,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.291003434,0.32873425,3,,02/09/2020,,,-1,4,FALSE,837,7,69,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-667e571f-4,DAR-DIA-667e571f,O=C1CC(Oc2cc(Cl)cc(N(C(=O)Cn3nnc4ccccc43)c3ccccc3)c2)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of features from benzotriazoles and aminopyridine-like hits,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.154374512,0.2666251,3,,02/09/2020,,,-1,4,FALSE,837,7,69,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-667e571f-5,DAR-DIA-667e571f,CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of features from benzotriazoles and aminopyridine-like hits,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.271630125,0.3203205,3,,02/09/2020,,,-1,4,FALSE,837,7,69,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-667e571f-6,DAR-DIA-667e571f,O=C1CC(Oc2cc(Cl)cc(N(C(=O)Cn3nnc4ccccc43)c3ccc(NC(=O)C4CC4)cc3)c2)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of features from benzotriazoles and aminopyridine-like hits,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.27694032,0.3316879,3,,02/09/2020,,,-1,4,FALSE,837,7,69,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-667e571f-7,DAR-DIA-667e571f,O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Cn3nnc4ccccc43)c2)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merging of features from benzotriazoles and aminopyridine-like hits,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.3048614,0.31344122,3,,03/09/2020,,,-1,4,FALSE,837,7,69,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-MOD-343ecd80-2,RYA-MOD-343ecd80,O=C(Oc1cnnc(Cl)c1)c1cccc2[nH]ccc12,,Ryan Noorbehesht,FALSE,FALSE,FALSE,FALSE,FALSE,Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro,,,,,,,,,,FALSE,FALSE,2.545130622,0.08910379,1,,03/09/2020,,,-1,4,FALSE,8,7,165,25,25,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-MOD-343ecd80-3,RYA-MOD-343ecd80,O=C(Oc1cc(Cl)cc2[nH]ncc12)c1cccc2[nH]ccc12,,Ryan Noorbehesht,FALSE,FALSE,FALSE,FALSE,FALSE,Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro,,,,,,,,,,FALSE,FALSE,2.438338261,0.089119434,1,,03/09/2020,,,-1,4,FALSE,8,7,165,25,25,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-MOD-343ecd80-4,RYA-MOD-343ecd80,Clc1cc(OCc2cccc3[nH]ccc23)c2cn[nH]c2c1,,Ryan Noorbehesht,FALSE,FALSE,FALSE,FALSE,FALSE,Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro,,,,,,,,,,FALSE,FALSE,2.376795481,0.0874281,1,,03/09/2020,,,-1,4,FALSE,8,7,165,25,25,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-MOD-343ecd80-5,RYA-MOD-343ecd80,Fc1cc(F)c(Cc2cc(N3CCn4c(nnc4C(F)(F)F)C3)ncn2)cc1F,,Ryan Noorbehesht,FALSE,FALSE,FALSE,FALSE,FALSE,Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro,,,,,,,,,,FALSE,FALSE,2.923866631,0.14311378,1,,03/09/2020,,,-1,4,FALSE,8,7,165,25,25,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-MOD-343ecd80-6,RYA-MOD-343ecd80,FC(F)(F)c1nnc2n1CCN(Cc1cccc3[nH]ccc13)C2,,Ryan Noorbehesht,FALSE,FALSE,FALSE,FALSE,FALSE,Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro,,,,,,,,,,FALSE,FALSE,2.561111801,0.05403523,0,,03/09/2020,,,-1,4,FALSE,8,7,165,25,25,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-MOD-343ecd80-7,RYA-MOD-343ecd80,Clc1cc(Oc2cccc3[nH]ccc23)cc2occc12,,Ryan Noorbehesht,FALSE,FALSE,FALSE,FALSE,FALSE,Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro,,,,,,,,,,FALSE,FALSE,2.397829485,0.09402398,1,,03/09/2020,,,-1,4,FALSE,8,7,165,25,25,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-MOD-343ecd80-8,RYA-MOD-343ecd80,O=C1N=Cc2c(Cl)cc(Oc3cccc4[nH]ccc34)cc21,,Ryan Noorbehesht,FALSE,FALSE,FALSE,FALSE,FALSE,Designs in attempt to attenuate local HBD/A and pi-pi interactions based off fragalysis structures https://fragalysis. diamond. ac. uk/viewer/react/preview/target/Mpro,,,,,,,,,,FALSE,FALSE,2.773317769,0.12208468,1,,03/09/2020,,,-1,4,FALSE,8,7,165,25,25,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f2460aef-1,MAT-POS-f2460aef,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Getting enantiopure samples of LON-WEI-2e27a2e5-1, while also attempting some furan replacements.",0.1,7,,P0009,P0009,N0050,Ugi,,Ugi,FALSE,FALSE,2.936572983,0,0,04/09/2020,04/09/2020,07/09/2020,22/09/2020,4,4,FALSE,862,5,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f2460aef-2,MAT-POS-f2460aef,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Getting enantiopure samples of LON-WEI-2e27a2e5-1, while also attempting some furan replacements.",15.6,4.806875402,,,,,,,Ugi,FALSE,FALSE,2.936572983,0,0,04/09/2020,04/09/2020,07/09/2020,22/09/2020,4,4,FALSE,862,5,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f2460aef-3,MAT-POS-f2460aef,CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Getting enantiopure samples of LON-WEI-2e27a2e5-1, while also attempting some furan replacements.",0.292,6.534617149,,,,,,,Ugi,FALSE,FALSE,3.194311884,0,0,04/09/2020,04/09/2020,07/09/2020,22/09/2020,4,4,FALSE,862,5,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f2460aef-4,MAT-POS-f2460aef,CC(C)(C)c1ccc(N(C(=O)c2ccc(Cl)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Getting enantiopure samples of LON-WEI-2e27a2e5-1, while also attempting some furan replacements.",0.315,6.501689446,,,,,,,Ugi,FALSE,FALSE,3.065689936,0,0,04/09/2020,04/09/2020,07/09/2020,22/09/2020,4,4,FALSE,862,5,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f2460aef-5,MAT-POS-f2460aef,CC(C)(C)c1ccc(N(C(=O)c2cn[nH]c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Getting enantiopure samples of LON-WEI-2e27a2e5-1, while also attempting some furan replacements.",5.83,5.234331445,,,,,,,Ugi,FALSE,FALSE,3.085069686,0,0,04/09/2020,04/09/2020,07/09/2020,22/09/2020,4,4,FALSE,862,5,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAL-GIT-198ceb8d-1,TAL-GIT-198ceb8d,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,,Talluri Sekhar,FALSE,FALSE,FALSE,FALSE,FALSE,"The list of drugs designated as ""approved"" in the SUPERDRUG2 database (>3600) were subjected to screening by using molecular docking (AUTODOCK VINA and SMILES) for binding to the target: Mpro of SARS-CoV-2. The X-ray diffraction based structures of Mpro obtained from PDB were utilized as models for target structure. The the plasticity of the active site of the target Mpro was taken into account by use of multiple targets structures obtain from PDB: 6LU7, 5R82 and 6YB7. 5R82 was chosen for its high resolution and 6YB7 was chosen because it is the structure of the unbound form of this protease and 6LU7 was chosen because of the similarity of the bounding inhibitor N3 to potential therapeutic candidates under investigation. This hit was identified in the following report: Sekhar Talluri, “Molecular Docking and Virtual Screening based prediction of drugs for COVID-19”, Combinatorial Chemistry & High Throughput Screening (2020) 23: 1. https://doi. org/10. 2174/1386207323666200814132149. Saquinavir is an FDA approved anti-viral drug. Therefore, its pharmacokinetic and toxicity are well documented. Saquinavir was found to bind with high affinity to the different crystal structures of the target protease Mpro of SARS-CoV-2. Most of the other molecules that emerged in this screen had a much higher degree of structure dependent predicted variability. This indicates that Saquinavir has to potential to inhibit, after consideration of the plasticity of the binding site of Mpro and may also be effective against mutant forms of Mpro which may cause minor changes at the active site. Experimental data is pertaining to activity of saquinavir against SARS-CoV-2 has been reported, but these studies were carried out without use of ritonavir. In vivo testing of combination of saquinavir and ritonavir is recommended",,,,,,,,,,FALSE,FALSE,4.237835015,0,0,,04/09/2020,,,-1,4,FALSE,3,1,1830,282,282,DOCKING,14.22028455,11.69994437,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAL-GIT-1fe20059-1,TAL-GIT-1fe20059,COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@H]3CC[C@@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,,Talluri Sekhar,FALSE,FALSE,FALSE,FALSE,FALSE,"The list of drugs designated as ""approved"" in the SUPERDRUG2 database (>3600) were subjected to screening by using molecular docking (AUTODOCK VINA and SMILES) for binding to the target: Mpro of SARS-CoV-2. The X-ray diffraction based structures of Mpro obtained from PDB were utilized as models for target structure. The the plasticity of the active site of the target Mpro was taken into account by use of multiple targets structures obtain from PDB: 6LU7, 5R82 and 6YB7. 5R82 was chosen for its high resolution and 6YB7 was chosen because it is the structure of the unbound form of this protease and 6LU7 was chosen because of the similarity of the bounding inhibitor N3 to potential therapeutic candidates under investigation. This hit was identified in the following report: Sekhar Talluri, “Molecular Docking and Virtual Screening based prediction of drugs for COVID-19”, Combinatorial Chemistry & High Throughput Screening (2020) 23: 1. https://doi. org/10. 2174/1386207323666200814132149. Beclabuvir is approved as an anti-viral drug in some countries (but it is not approved by FDA). Therefore, its pharmacokinetic and toxicity are well documented. Beclabuvir was predicted to bind with high affinity to the target protease Mpro of SARS-CoV-2",,,,,,,,,,FALSE,FALSE,5.061043679,0,0,,04/09/2020,,,-1,4,FALSE,3,1,1254,194,194,DOCKING,13.89883838,12.1211202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAL-GIT-145584f9-1,TAL-GIT-145584f9,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,,Talluri Sekhar,FALSE,FALSE,FALSE,FALSE,FALSE,"The list of drugs designated as ""approved"" in the SUPERDRUG2 database (>3600) were subjected to screening by using molecular docking (AUTODOCK VINA and SMILES) for binding to the target: Mpro of SARS-CoV-2. The X-ray diffraction based structures of Mpro obtained from PDB were utilized as models for target structure. The the plasticity of the active site of the target Mpro was taken into account by use of multiple targets structures obtain from PDB: 6LU7, 5R82 and 6YB7. 5R82 was chosen for its high resolution and 6YB7 was chosen because it is the structure of the unbound form of this protease and 6LU7 was chosen because of the similarity of the bounding inhibitor N3 to potential therapeutic candidates under investigation. This hit was identified in the following report: Sekhar Talluri, “Molecular Docking and Virtual Screening based prediction of drugs for COVID-19”, Combinatorial Chemistry & High Throughput Screening (2020) 23: 1. https://doi. org/10. 2174/1386207323666200814132149. Digoxin is a cardiac glycoside and can be used for treatment of chronic atrial fibrillation, a particular type of cardiac arrythmia. For people with this type of cardiac arrythmia, Digoxin/Digitoxin, may provide a dual function as anti-viral and anti-arrythmic drug. This hypothesis needs to be investigated immediately because a high proportion of patients admitted into hospitals with COVID-19 have cardiac arrythmia",,,,,,,,,,FALSE,FALSE,5.983606862,0.30445227,0,,04/09/2020,,,-1,4,FALSE,3,1,1422,216,216,DOCKING,15.46406109,12.58018416,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SWA-8fdb1140-1,SWA-SWA-8fdb1140,S,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,swag?. swag?,,,,,,,,,,FALSE,FALSE,6.963984615,1,0,,04/09/2020,,,-1,4,FALSE,1878,3,13,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SWA-8fdb1140-2,SWA-SWA-8fdb1140,CC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,swag?. swag?,,,,,,,,,,FALSE,FALSE,5.482520076,0.25649494,0,,05/09/2020,,,-1,4,FALSE,1878,3,13,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SWA-SWA-8fdb1140-3,SWA-SWA-8fdb1140,C1CC2CCCC2C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,swag?. swag?,,,,,,,,,,FALSE,FALSE,2.000996792,0.18676303,1,,05/09/2020,,,-1,4,FALSE,1878,3,13,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-1,RAL-THA-4a5dabff,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.208947702,0.05360704,0,,05/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-2,RAL-THA-4a5dabff,CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.597217801,0.12902729,1,,05/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-3,RAL-THA-4a5dabff,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cccnc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.407561423,0.053478796,0,,06/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-4,RAL-THA-4a5dabff,O=C(Cn1nnc2ccccc21)C(Cc1ccsc1)c1ccccc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.814309401,0.16325551,1,,06/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-5,RAL-THA-4a5dabff,CN(C)c1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.983363607,0.26408133,2,,06/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-6,RAL-THA-4a5dabff,CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.940279491,0.27673045,2,,06/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-7,RAL-THA-4a5dabff,CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.142186653,0.26303482,2,,06/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4a5dabff-8,RAL-THA-4a5dabff,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Follow up of benztriazole series, e. g. ALP-POS-c59291d4-2. The objective with this set of compounds to to probe the possibility of replacing the embedded 1,4-dianiline, a somewhat risky structural feature that is often activated to produce reactive metabolites. Although a few of the targets are still aniline derivatives, they are included for SAR purposes to compare with the corresponding aminopyridyls. The thiophene is also such a risky gtoup, but for the purpose of comparative SAR is kept constant here",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.559756791,0.1342701,1,,07/09/2020,,,-1,4,FALSE,217,8,511,80,80,MANUAL_POSSIBLY,10.90595181,11.68901663,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-d07c7800-1,RAL-THA-d07c7800,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nncc2-c2ccccc2)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"ALP-POS-c59291d4-2 follow up. Benzotriazole replacements/SAR. Although it will be important to replace the 1,4-dianiline and thiophene, these are kept in place for comparative SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.539127003,0.19815497,1,,07/09/2020,,,-1,4,FALSE,217,6,181,26,26,MANUAL_POSSIBLY,8.136332288,11.36859404,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-d07c7800-2,RAL-THA-d07c7800,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"ALP-POS-c59291d4-2 follow up. Benzotriazole replacements/SAR. Although it will be important to replace the 1,4-dianiline and thiophene, these are kept in place for comparative SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.428106159,0.13130045,1,,07/09/2020,,,-1,4,FALSE,217,6,181,26,26,MANUAL_POSSIBLY,8.136332288,11.36859404,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-d07c7800-3,RAL-THA-d07c7800,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnn2)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"ALP-POS-c59291d4-2 follow up. Benzotriazole replacements/SAR. Although it will be important to replace the 1,4-dianiline and thiophene, these are kept in place for comparative SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.514052259,0.13104649,1,,07/09/2020,,,-1,4,FALSE,217,6,181,26,26,MANUAL_POSSIBLY,8.136332288,11.36859404,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-d07c7800-4,RAL-THA-d07c7800,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"ALP-POS-c59291d4-2 follow up. Benzotriazole replacements/SAR. Although it will be important to replace the 1,4-dianiline and thiophene, these are kept in place for comparative SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.47847936,0.13709503,1,,08/09/2020,,,-1,4,FALSE,217,6,181,26,26,MANUAL_POSSIBLY,8.136332288,11.36859404,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-d07c7800-5,RAL-THA-d07c7800,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cnc(-c3ccccc3)c2)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"ALP-POS-c59291d4-2 follow up. Benzotriazole replacements/SAR. Although it will be important to replace the 1,4-dianiline and thiophene, these are kept in place for comparative SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.477740899,0.1354742,1,,08/09/2020,,,-1,4,FALSE,217,6,181,26,26,MANUAL_POSSIBLY,8.136332288,11.36859404,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-d07c7800-6,RAL-THA-d07c7800,CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"ALP-POS-c59291d4-2 follow up. Benzotriazole replacements/SAR. Although it will be important to replace the 1,4-dianiline and thiophene, these are kept in place for comparative SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.423627643,0.13153365,1,,08/09/2020,,,-1,4,FALSE,217,6,181,26,26,MANUAL_POSSIBLY,8.136332288,11.36859404,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e501d84c-1,MAT-POS-e501d84c,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(C2)C3)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Analog of propellane compound from Chodera Lab FEP prioritization. That BBwent out of stock, so we are going to this propellane BB",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204583703,0.13770515,1,,08/09/2020,09/09/2020,,-1,4,FALSE,862,1,132,22,22,FEP,10.16289855,12.1389058,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bfb445d4-2,MAT-POS-bfb445d4,O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Breaking down the benzotriazoles to see strength of P1-P2 binding with shorter linker.,5.8,5.236572006,,P2011,P2011,x11789,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.199776803,0,0,09/09/2020,09/09/2020,09/09/2020,01/10/2020,4,4,FALSE,862,1,88,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b3e365b9-1,MAT-POS-b3e365b9,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Enantiopure analogs of VLA-UCB-1dbca3b4-15 for confirmatory stories.,0.209,6.679853714,,x11612,x11612,x11612,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.728973897,0,0,09/09/2020,09/09/2020,10/09/2020,22/09/2020,4,4,FALSE,862,4,70,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b3e365b9-2,MAT-POS-b3e365b9,O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure analogs of VLA-UCB-1dbca3b4-15 for confirmatory stories.,49.8,4.302770657,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.728973897,0,0,09/09/2020,09/09/2020,10/09/2020,22/09/2020,4,4,FALSE,862,4,70,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b3e365b9-3,MAT-POS-b3e365b9,Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure analogs of VLA-UCB-1dbca3b4-15 for confirmatory stories.,4.95,5.305394801,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.706770538,0,0,09/09/2020,09/09/2020,10/09/2020,06/10/2020,4,4,FALSE,862,4,70,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b3e365b9-4,MAT-POS-b3e365b9,Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Enantiopure analogs of VLA-UCB-1dbca3b4-15 for confirmatory stories.,99.5,4.002176919,,x11809,x11809,x11809,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.706770538,0,0,09/09/2020,09/09/2020,10/09/2020,06/10/2020,4,4,FALSE,862,4,70,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bbbbc21a-3,MAT-POS-bbbbc21a,O=C(Cc1cc(Cl)cc2c1OCC2)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,More close analogs around VLA-UCB-1dbca3b4-15.,1.5,5.823908741,,x11831,x11831,x11831,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.372714342,0,0,10/09/2020,10/09/2020,11/09/2020,22/09/2020,4,4,FALSE,862,1,48,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5d20d11c-1,MAT-POS-5d20d11c,Cc1ccncc1NC(=O)[C@@H](C)OC(F)F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Extra enantiomer shipped from Enamine based on MAT-POS-590ac91e-16.,,,,x11708,x11708,x11708,Aminopyridine-like,,,FALSE,FALSE,2.906788219,0,0,,10/09/2020,,09/09/2020,4,4,FALSE,862,1,69,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-11b63608-1,MAT-POS-11b63608,O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Another quick to make analog of VLA-UCB-1dbca3b4-15 for confirmatory testing,0.851,6.07007044,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.774917413,0,0,10/09/2020,10/09/2020,11/09/2020,22/09/2020,4,4,FALSE,862,1,78,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-1,EDJ-MED-e4b030d8,C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)COc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.164410939,0.2776819,2,,10/09/2020,,,-1,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-2,EDJ-MED-e4b030d8,C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3. Isolated intermediates of the synthesis.",0.231,6.63638802,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.132517204,0.2928708,1,11/09/2020,11/09/2020,14/09/2020,04/11/2020,4,4,FALSE,770,16,1275,548,,MANUAL_POSSIBLY,178.5903333,41.6555,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-3,EDJ-MED-e4b030d8,C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3. Isolated intermediates of the synthesis.",20.1,4.696803943,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.132517204,0,0,11/09/2020,11/09/2020,14/09/2020,04/11/2020,4,4,FALSE,770,16,1275,548,,MANUAL_POSSIBLY,178.5903333,41.6555,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-4,EDJ-MED-e4b030d8,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.222806454,0.15389313,1,,11/09/2020,,,-1,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-5,EDJ-MED-e4b030d8,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204956769,0.18467179,1,,11/09/2020,,,-1,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-6,EDJ-MED-e4b030d8,CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.24825835,0.36845893,3,,11/09/2020,,,-1,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-7,EDJ-MED-e4b030d8,COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.924663637,0.16261673,1,11/09/2020,11/09/2020,14/09/2020,04/11/2020,4,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-8,EDJ-MED-e4b030d8,Cc1c(Cl)ccc2c1[C@H](C(=O)Nc1cncc3ccccc13)CCO2,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.960973538,0.16603833,1,,11/09/2020,,,-1,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-9,EDJ-MED-e4b030d8,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)nc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.020573897,0.30188674,2,,11/09/2020,,,-1,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-10,EDJ-MED-e4b030d8,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)c(Cl)c21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.973608153,0.29599223,2,,11/09/2020,,,-1,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-11,EDJ-MED-e4b030d8,C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",0.157,6.804100348,,P0601,P0601,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.144897973,0.355992,2,11/09/2020,11/09/2020,14/09/2020,24/02/2021,5,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-12,EDJ-MED-e4b030d8,O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc2C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3.",99.5,4.002176919,,,,,,,,FALSE,FALSE,2.660194117,0,0,11/09/2020,11/09/2020,13/09/2020,13/10/2020,4,4,FALSE,770,16,592,57,57,MANUAL_POSSIBLY,8.078127341,15.90425581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e4b030d8-13,EDJ-MED-e4b030d8,C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Follow ups to VLA-UCB-1dbca3b4-15 using MPro-x10942 as structural guidance. Stereochemistry is preferred. Key goal is to bias amide into axial position conformation and add small substituents to increase potency. Many of these designs are built from those developed for JAG-UCB-a3ef7265-20. So additional inspirations include: VLA-UCB-1dbca3b4-14 MIK-NEW-7f99bfc4-1 BAR-COM-ace1b61b-3 BAR-COM-ace1b61b-2 BAR-COM-ace1b61b-1 JAN-GHE-299e5c7e-4 MAT-POS-e478a234-1 RAL-THA-f8a0f917-3 RAL-THA-f8a0f917-2 RAL-THA-f8a0f917-1 EDG-MED-4b32601a-1 EDG-MED-fe7487f8-2 NAU-LAT-8502cac5-3. Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",0.284,6.54668166,,x12207,x12207,x12207,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.060611999,0.1804255,1,11/09/2020,11/09/2020,13/09/2020,28/10/2020,4,4,FALSE,770,16,1389,597,,MANUAL_POSSIBLY,197.212155,44.17246144,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-477dc5b7-1,ALP-POS-477dc5b7,O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Expanding hit by testing role of the oxygen and expanding into P1'. Various substitutions of chromane system - recycled from probably inactive aminotriazole compounds.,0.324,6.48945499,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.681932578,0,0,11/09/2020,11/09/2020,14/09/2020,13/10/2020,4,4,FALSE,893,9,345,141,141,MANUAL_POSSIBLY,49.72304965,25.41222766,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-477dc5b7-2,ALP-POS-477dc5b7,O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Expanding hit by testing role of the oxygen and expanding into P1'. Various substitutions of chromane system - recycled from probably inactive aminotriazole compounds.,0.259,6.586700236,,x12171,x12171,x12171,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.878462908,0.249369,1,11/09/2020,11/09/2020,14/09/2020,21/10/2020,4,4,FALSE,893,9,345,141,141,MANUAL_POSSIBLY,49.72304965,25.41222766,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-477dc5b7-3,ALP-POS-477dc5b7,O=C(Nc1cncc2ccccc12)C1(CCC2CC2)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Expanding hit by testing role of the oxygen and expanding into P1',40.7,4.390405591,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.246213047,0.18216462,1,11/09/2020,11/09/2020,14/09/2020,28/10/2020,4,4,FALSE,893,9,68,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-477dc5b7-4,ALP-POS-477dc5b7,O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Expanding hit by testing role of the oxygen and expanding into P1'.,0.666,6.176525771,,P2197,P2197,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.494205469,0.28153598,2,11/09/2020,11/09/2020,05/08/2021,29/09/2021,8,4,FALSE,893,9,149,54,54,MANUAL_POSSIBLY,16.93836364,21.29322727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-477dc5b7-5,ALP-POS-477dc5b7,O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Expanding hit by testing role of the oxygen and expanding into P1'. 5x3 library to explore cyclisation.,0.489,6.310691141,,P0811,P0811,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.481264333,0.31344444,3,11/09/2020,11/09/2020,14/01/2021,17/03/2021,6,4,FALSE,893,9,217,84,84,MANUAL_POSSIBLY,28.39894118,22.71367647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1901c25b-1,PET-UNK-1901c25b,CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"Three structural variations of ALP-POS-d2866bdf-1 (x10876) that are intended to map the structure-activity relationship for this series. [1] Replace P1 benzotriazole with isoquinoline (good P1 substituent in 3-aminoquinoline series) [2] Replace dimethylamino group with methylsulfonyl (this is intended to exploit shallow concave region on protein surface, will also make the benzene ring less electron rich and is likely to lead to better solubility) [3] Replace thiophene with pyrazole in attempt to donate a hydrogen bond to backbone carbonyl oxygen of E166 (this has been observed in fragment structures such as AAR-POS-d2a4d1df-2 (X0104) The docking file contains the protein and ligand structures for ALP-POS-d2866bdf-1 (X10876) and proposed binding modes for the three designs",0.285,6.54515514,,x11790,x11790,x11790,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.428127559,0.0856235,1,13/09/2020,13/09/2020,13/09/2020,01/10/2020,4,4,FALSE,620,2,785,112,112,DOCKING,28.2672,15.19994,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1901c25b-2,PET-UNK-1901c25b,CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Three structural variations of ALP-POS-d2866bdf-1 (x10876) that are intended to map the structure-activity relationship for this series. [1] Replace P1 benzotriazole with isoquinoline (good P1 substituent in 3-aminoquinoline series) [2] Replace dimethylamino group with methylsulfonyl (this is intended to exploit shallow concave region on protein surface, will also make the benzene ring less electron rich and is likely to lead to better solubility) [3] Replace thiophene with pyrazole in attempt to donate a hydrogen bond to backbone carbonyl oxygen of E166 (this has been observed in fragment structures such as AAR-POS-d2a4d1df-2 (X0104) The docking file contains the protein and ligand structures for ALP-POS-d2866bdf-1 (X10876) and proposed binding modes for the three designs",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.393428962,0.08249611,1,,13/09/2020,,,-1,4,FALSE,620,2,785,112,112,DOCKING,28.2672,15.19994,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-IMP-e811baff-1,ROB-IMP-e811baff,CNC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1,,Robert Glen,TRUE,TRUE,TRUE,TRUE,TRUE,Urea analog of ALP-POS-c59291d4-2 to pick up an additional hydrogen bond and improve hydrophilicity. submitted by Matt on Bobby's behalf,1.42,5.847711656,,x11798,x11798,x11798,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.415802945,0.13856043,1,13/09/2020,13/09/2020,13/09/2020,01/10/2020,4,4,FALSE,20,1,137,21,21,MANUAL_POSSIBLY,12.72811594,14.19847101,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOE-NOR-4e4adc6b-1,JOE-NOR-4e4adc6b,CC(C)(C)c1ccc(N(C(=O)NCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Joe Eyermann,FALSE,FALSE,FALSE,FALSE,FALSE,Add a nitrile covalent warhead to Ugi series. Nitrile warhead has been validated as cysteine warhead in cathepsin K cysteine protease. Docking done in Schrodinger Cyclopropyl nitrile design is what has been used for catK. Simple nitrile may be synthetically more accessible to test hypothesis,,,,,,,,,,FALSE,FALSE,3.125651955,0.27937335,2,,13/09/2020,,,-1,4,FALSE,2,1,295,45,45,DOCKING,11.23611111,12.26494444,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOE-NOR-ee0d220f-1,JOE-NOR-ee0d220f,O=C1C(=O)N(Cc2ncon2)c2ccc(S(=O)(=O)N3CCCC3)cc21,,Joe Eyermann,FALSE,FALSE,FALSE,FALSE,FALSE,Add a pyrroldine sulfonamide to fill the P2 pocket of LOR-NOR-30067bb9-18. Design by isatin literature SAR and docking with Schrodinger software. PDB file of docking model provided.,,,,,,,,,Isatins,FALSE,FALSE,2.596635635,0.15599419,1,,13/09/2020,,,-1,4,FALSE,2,1,185,27,27,DOCKING,7.639166667,12.52283333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afd4d4fd-1,MAT-POS-afd4d4fd,Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of EDJ-MED-e4b030d8-8, 9, 10 lacking the pyran rings for ease of synthesis. Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.053244236,0.08654398,1,,13/09/2020,,,-1,4,FALSE,862,4,415,171,171,MANUAL_POSSIBLY,55.04909677,25.38269355,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afd4d4fd-2,MAT-POS-afd4d4fd,O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Analogs of EDJ-MED-e4b030d8-8, 9, 10 lacking the pyran rings for ease of synthesis",40.7,4.390405591,,P0025,P0025,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.173840594,0,0,14/09/2020,14/09/2020,14/09/2020,09/12/2020,5,4,FALSE,862,4,84,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afd4d4fd-3,MAT-POS-afd4d4fd,O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of EDJ-MED-e4b030d8-8, 9, 10 lacking the pyran rings for ease of synthesis",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.037771709,0.08358174,1,,14/09/2020,,,-1,4,FALSE,862,4,84,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-14ad9fe9-1,MAT-POS-14ad9fe9,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Combining TRY-UNI-714a760b-3 and EDJ-MED-a364e151-1.,7.27,5.138465589,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.419748286,0,0,14/09/2020,14/09/2020,29/09/2020,02/12/2020,5,4,FALSE,862,1,54,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ffe83904-1,MAT-POS-ffe83904,O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Adding on thiophene to AAR-POS-8a4e0f60-7 to see if we can get the molecule to be a potent member of benzotriazoles.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.637717464,0.13209374,1,,14/09/2020,,,-1,4,FALSE,862,1,118,20,20,MANUAL_POSSIBLY,6.736521739,10.38559565,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8e4737f4-1,MAT-POS-8e4737f4,C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Other enantiomers of EDJ-MED-e4b030d8-12 and EDJ-MED-e4b030d8-13. Will be made anyway, so need an ID",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.060611999,0,0,,14/09/2020,,28/10/2020,4,4,FALSE,862,2,102,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8e4737f4-2,MAT-POS-8e4737f4,O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc2C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Other enantiomers of EDJ-MED-e4b030d8-12 and EDJ-MED-e4b030d8-13. Will be made anyway, so need an ID",,,,,,,,,,FALSE,FALSE,2.660194117,0.12275756,0,,14/09/2020,,13/10/2020,4,4,FALSE,862,2,102,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-372a2f82-1,PET-UNK-372a2f82,O=C(Cc1cc(Cl)cc(Cc2ccn[nH]2)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,"This design aims to replace the beta-lactam group of TRY-UNI-2eddb1ff-7 with a pyrazole that can potentially donate a hydrogen bond to the backbone amide carbonyl oxygen of E166 (as do fragments such as AAR-POS-d2a4d1df-2). The design uses isoquinoline rather than 4-methylpyridine since this is likely to lead to higher potency. The pdb format file (X10789) contains the strictures of the protein, cystallographic ligand and the proposed binding mode for the designed compound",5.04,5.297569464,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.497122846,0,0,14/09/2020,14/09/2020,29/09/2020,12/11/2020,4,4,FALSE,620,1,477,72,72,MANUAL_POSSIBLY,14.23865801,12.7020342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3c72d439-1,PET-UNK-3c72d439,O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,Regioisomer of MAT-POS-afd4d4fd-2 in which pyridine nitrogen is moved to a more solvent-exposed position (helps with aqueous solubility). Aza-substitution of chlorobenzene will modulate chlorine electronics (weakens the already weak hydrogen bond acceptor strength of the chlorine while making it a better halogen bond donor),3.4,5.468521083,,x11810,x11810,x11810,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.161785361,0,0,15/09/2020,15/09/2020,14/09/2020,06/10/2020,4,4,FALSE,620,1,328,44,44,MANUAL_POSSIBLY,23.64652482,13.64214539,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-173a45da-1,MAT-POS-173a45da,O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Variations on EDJ-MED-c314995a-1 and CHO-MSK-6e55470f-24 that are synthetically accessible given the routes, or products that appeared on first attempts at synthesis",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.367846098,0,0,,15/09/2020,,06/10/2020,4,4,FALSE,862,2,167,21,21,MANUAL_POSSIBLY,53.32538462,17.9795,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-173a45da-2,MAT-POS-173a45da,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2n[nH]c3ccccc23)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Variations on EDJ-MED-c314995a-1 and CHO-MSK-6e55470f-24 that are synthetically accessible given the routes, or products that appeared on first attempts at synthesis",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.454842394,0.13774176,1,,15/09/2020,,22/09/2020,4,4,FALSE,862,2,167,21,21,MANUAL_POSSIBLY,53.32538462,17.9795,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-19e898d3-1,ALP-POS-19e898d3,COc1ccc2c(C(=O)N(CCc3cccc(OC)c3OC)c3cccc(Cl)c3)cc(=O)[nH]c2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging ML hit ALP-POS-ddb41b15-4 with EDJ-MED-6af13d92-3.,,,,,,,,,quinolones,FALSE,FALSE,2.47022735,0.16074955,2,,15/09/2020,,,-1,4,FALSE,893,2,60,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-19e898d3-2,ALP-POS-19e898d3,COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cc(OC)ccc23)c2cccc(Cl)c2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging ML hit ALP-POS-ddb41b15-4 with EDJ-MED-6af13d92-3.,,,,,,,,,quinolones,FALSE,FALSE,2.336164777,0.1463838,1,,15/09/2020,,,-1,4,FALSE,893,2,60,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fc6c627f-1,ALP-POS-fc6c627f,COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)c2cccc(Cl)c2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,More merging of EDJ-MED-6af13d92-3 and ALP-POS-ddb41b15-4.,,,,,,,,,quinolones,FALSE,FALSE,2.391443337,0.26548427,3,,15/09/2020,,,-1,4,FALSE,893,3,60,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fc6c627f-2,ALP-POS-fc6c627f,COc1cccc(CCN(C(=O)c2cc(=O)[nH]c3cccc(N(C)C)c23)c2cccc(Cl)c2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,More merging of EDJ-MED-6af13d92-3 and ALP-POS-ddb41b15-4.,,,,,,,,,quinolones,FALSE,FALSE,2.536436862,0.29067063,3,,15/09/2020,,,-1,4,FALSE,893,3,60,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fc6c627f-3,ALP-POS-fc6c627f,COc1ccccc1OCCN(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,More merging of EDJ-MED-6af13d92-3 and ALP-POS-ddb41b15-4.,,,,,,,,,quinolones,FALSE,FALSE,2.234234987,0.090060785,1,,15/09/2020,,,-1,4,FALSE,893,3,60,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-2,VLA-UCB-05e51b3f,CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)CC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures. Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.692433891,0.15777344,1,,16/09/2020,,,-1,4,FALSE,146,21,393,166,166,MANUAL_POSSIBLY,59.23313253,26.42353373,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-3,VLA-UCB-05e51b3f,CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.528658648,0.09169773,1,,16/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-4,VLA-UCB-05e51b3f,CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.121762899,0.1575326,1,,16/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-5,VLA-UCB-05e51b3f,O=C1C[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.525504885,0.33824626,2,,16/09/2020,,15/07/2021,7,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-6,VLA-UCB-05e51b3f,O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.521533345,0.33140302,3,,16/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-7,VLA-UCB-05e51b3f,CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.283146065,0.2360485,1,,16/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-8,VLA-UCB-05e51b3f,O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.890077517,0.24436197,2,,16/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-9,VLA-UCB-05e51b3f,O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.220301769,0.16354331,1,,16/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-10,VLA-UCB-05e51b3f,C=CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,1.45,5.838631998,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.258060231,0.16072534,1,17/09/2020,17/09/2020,12/01/2021,03/02/2021,5,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-11,VLA-UCB-05e51b3f,O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@H]3C(=O)Nc2cncc3ccccc23)N1,,Vladas Oleinikovas,FALSE,TRUE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.607909902,0.30281785,3,,17/09/2020,29/09/2020,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-12,VLA-UCB-05e51b3f,O=C1CC(Oc2cc(Cl)cc3c2OCC[C@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.997584278,0.40488517,4,,17/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-13,VLA-UCB-05e51b3f,O=C(Nc1cncc2ccccc12)[C@@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.253728479,0.23927674,2,,17/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-15,VLA-UCB-05e51b3f,O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures. Warhead is attached to amide N of ADA-UCB-6c2cb422-1 using a one-carbon linker (as opposed to being directed bonded to nitrogen/carbon as is case for PET-UNK-5ecb6237-1/NIR-WEI-75ed5c39-1). Using a carbonyl carbon (sp2) to link the warhead gets round the problems associated with an sp3 carbon linker (PET-UNK-a692de38-1 addresses these problems by using a nitrogen atom as a linker). I have used DAN-LON-a5fc619e-3 as a 'generic' inspiration for the chloroacetyl warhead I am assuming that the design can be synthesized directly from ADA-UCB-6c2cb422-1 and perceived ease of synthesis is a significant factor in this proposal. My understanding is that rotation around C(=O)-N bonds in imides is easier than for amides. I would anticipate that the reactivity of a chloroacetimide will be more like a chloroacetone than a chloroacetamide (I'm not sufficiently familiar with the generic warhead class to know whether reactivity differs significantly between the two warheads),,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.445308874,0.09262952,1,,17/09/2020,,,-1,4,FALSE,146,21,2111,875,,MANUAL_POSSIBLY,317.994,59.89875308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-16,VLA-UCB-05e51b3f,C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures. Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.521922959,0.09165151,1,,17/09/2020,,,-1,4,FALSE,146,21,279,115,115,MANUAL_POSSIBLY,38.68571429,23.71286071,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-17,VLA-UCB-05e51b3f,CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.320564026,0.085590355,1,,17/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-18,VLA-UCB-05e51b3f,O=C(Nc1cc(=O)[nH]c2ccccc12)[C@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.778290846,0,0,,17/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-19,VLA-UCB-05e51b3f,O=C(Nc1nn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.109740187,0.20989437,1,,17/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-05e51b3f-20,VLA-UCB-05e51b3f,O=C(Nc1cn[nH]c1-c1ccccc1)[C@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Docking and alignment of ideas to existing compounds and crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.839155993,0.12393814,0,,17/09/2020,,,-1,4,FALSE,146,21,78,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-1,ERI-UCB-a0b0dbcb,COc1cccc(N2CC3(CN(C(=O)c4cc(=O)[nH]c5ccccc45)C3)C2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,,,,,,,,,quinolones,FALSE,FALSE,2.805386565,0.08346713,1,,17/09/2020,,,-1,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-2,ERI-UCB-a0b0dbcb,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,2.16,5.665546249,,,,,,,quinolones,FALSE,FALSE,1.993453489,0,0,17/09/2020,17/09/2020,14/09/2020,22/09/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-3,ERI-UCB-a0b0dbcb,N#Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,,,,,,,,,quinolones,FALSE,FALSE,2.144317678,0.053676203,0,,17/09/2020,,,-1,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-4,ERI-UCB-a0b0dbcb,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1,CCC(=O)N(C(=O)C1COC2=C1C=C(Cl)C=C2)C1=C2C=CC=CC2=CN=C1,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,TRUE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,3.8,5.420216403,,x11616,x11616,x11616,Quinolone,,quinolones,FALSE,FALSE,2.142611826,0,0,17/09/2020,17/09/2020,14/09/2020,22/09/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-5,ERI-UCB-a0b0dbcb,COc1ccccc1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,,,,,,,,,quinolones,FALSE,FALSE,2.54791779,0.15348001,1,,17/09/2020,,,-1,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-6,ERI-UCB-a0b0dbcb,COc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,99.5,4.002176919,,,,,,,quinolones,FALSE,FALSE,2.554716607,0,0,17/09/2020,17/09/2020,14/09/2020,13/10/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-7,ERI-UCB-a0b0dbcb,O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(N2CCOc3ccccc32)C1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,,,,,,,,,quinolones,FALSE,FALSE,2.776284912,0.23139319,1,,17/09/2020,,,-1,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-8,ERI-UCB-a0b0dbcb,COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,TRUE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,99.5,4.002176919,,x12025,x12025,x12025,Quinolone,,quinolones,FALSE,FALSE,2.135755477,0,0,17/09/2020,17/09/2020,14/09/2020,13/10/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-9,ERI-UCB-a0b0dbcb,COc1ccccc1OC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,TRUE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,99.5,4.002176919,,x12064,x12064,x12064,Quinolone,,quinolones,FALSE,FALSE,2.11171556,0.05360133,0,17/09/2020,17/09/2020,14/09/2020,13/10/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-10,ERI-UCB-a0b0dbcb,O=C(c1cc(=O)[nH]c2ccccc12)N1CC(N2CCOc3ccccc32)C1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,,,,,,,,,quinolones,FALSE,FALSE,2.359797559,0.13558061,1,,17/09/2020,,,-1,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-11,ERI-UCB-a0b0dbcb,COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,27.3,4.563837353,,,,,,,quinolones,FALSE,FALSE,1.995224639,0,0,17/09/2020,17/09/2020,14/09/2020,06/10/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-12,ERI-UCB-a0b0dbcb,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,4.57,5.3400838,,,,,,,quinolones,FALSE,FALSE,1.997566199,0,0,17/09/2020,17/09/2020,14/09/2020,22/09/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-13,ERI-UCB-a0b0dbcb,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,34.2,4.465973894,,,,,,,quinolones,FALSE,FALSE,2.146699191,0,0,17/09/2020,17/09/2020,14/09/2020,22/09/2020,4,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-a0b0dbcb-14,ERI-UCB-a0b0dbcb,N#Cc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Visual alignment to the crystal structure of MAT-POS-916a2c5a-4.,,,,,,,,,quinolones,FALSE,FALSE,2.132954553,0.08279578,1,,17/09/2020,,,-1,4,FALSE,117,14,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-f313ec4d-1,MAR-UCB-f313ec4d,COc1ccccc1OCCC(=O)Nc1cc(=O)[nH]c2ccccc12,,Mark Calmiano,TRUE,TRUE,FALSE,FALSE,FALSE,Visual alignment to crystal structures of quinolones.,,,,,,,,,,FALSE,FALSE,1.969074313,0.08807986,1,,17/09/2020,14/09/2020,,-1,4,FALSE,120,6,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-f313ec4d-2,MAR-UCB-f313ec4d,COc1ccccc1OCCNC(=O)c1cncc2ccccc12,,Mark Calmiano,TRUE,TRUE,TRUE,TRUE,TRUE,Visual alignment to crystal structures of quinolones. Combining isoquinoline and quinolone scaffold,3.24,5.48945499,,x11813,x11813,x11813,Isoquinoline,,,FALSE,FALSE,1.883084672,0.05424024,0,17/09/2020,17/09/2020,14/09/2020,06/10/2020,4,4,FALSE,120,6,211,87,87,MANUAL_POSSIBLY,29.54272727,22.89414091,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-f313ec4d-3,MAR-UCB-f313ec4d,COc1ccccc1OCCC(=O)Nc1cncc2ccccc12,,Mark Calmiano,TRUE,TRUE,TRUE,TRUE,FALSE,Visual alignment to crystal structures of quinolones.,96.5,4.015472687,,,,,,,,FALSE,FALSE,1.908545771,0.054371458,0,17/09/2020,17/09/2020,14/09/2020,13/10/2020,4,4,FALSE,120,6,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-f313ec4d-4,MAR-UCB-f313ec4d,COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12,,Mark Calmiano,TRUE,TRUE,TRUE,TRUE,FALSE,Visual alignment to crystal structures of quinolones.,99.5,4.002176919,,,,,,,quinolones,FALSE,FALSE,1.965320467,0,0,17/09/2020,17/09/2020,14/09/2020,21/10/2020,4,4,FALSE,120,6,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-f313ec4d-6,MAR-UCB-f313ec4d,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,,Mark Calmiano,TRUE,TRUE,TRUE,TRUE,TRUE,Visual alignment to crystal structures of quinolones.,5.45,5.263603498,,x11812,x11812,x11812,Isoquinoline,,,FALSE,FALSE,1.87426704,0,0,17/09/2020,17/09/2020,14/09/2020,06/10/2020,4,4,FALSE,120,6,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-1,DAR-DIA-6a508060,O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.843622029,0.30612767,2,,17/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-2,DAR-DIA-6a508060,O=C(Oc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,0.522,6.282329497,,,,,,,,FALSE,FALSE,2.861347084,0,0,18/09/2020,18/09/2020,30/03/2021,28/04/2021,6,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-3,DAR-DIA-6a508060,N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures. Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.865801304,0.24091434,2,,18/09/2020,,,-1,4,FALSE,837,17,405,168,168,MANUAL_POSSIBLY,55.80987261,26.00682102,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-4,DAR-DIA-6a508060,COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,TRUE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures. Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.924663637,0.16261673,1,,18/09/2020,29/09/2020,,-1,4,FALSE,837,17,405,168,168,MANUAL_POSSIBLY,55.80987261,26.00682102,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-5,DAR-DIA-6a508060,O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555325108,0.39443356,4,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-7,DAR-DIA-6a508060,O=C(NC1N=Nc2ccccc21)C1CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.562455311,0.30487585,2,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-8,DAR-DIA-6a508060,O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C3CC3)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.856745313,0.1523982,1,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-9,DAR-DIA-6a508060,O=C(Nc1cncc2ccccc12)C1(CCC2CCCCC2)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.253728479,0.23927674,2,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-10,DAR-DIA-6a508060,CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.060611999,0.18027228,1,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-11,DAR-DIA-6a508060,O=C(Nc1cncc2ccccc12)C1CC(C2CC2Cl)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,,FALSE,FALSE,3.207324941,0.42709294,3,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-12,DAR-DIA-6a508060,Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,,FALSE,FALSE,3.268003411,0.35849077,3,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-13,DAR-DIA-6a508060,CS(=O)(=O)NCCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.330797159,0.18579355,1,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-14,DAR-DIA-6a508060,Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)no1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,,FALSE,FALSE,2.967440076,0.12413858,0,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-15,DAR-DIA-6a508060,Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)on1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,,FALSE,FALSE,2.98290087,0.12413809,0,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a508060-16,DAR-DIA-6a508060,Cc1cc(CN(C(=O)CC2CC2)C(=O)C2CCOc3ccc(Cl)cc32)no1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on VLA-UCB-1dbca3b4-15 with other commonly observed motifs in S1 and S2 from X-ray structures,,,,,,,,,,FALSE,FALSE,3.279671138,0.2104016,1,,18/09/2020,,,-1,4,FALSE,837,17,101,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-b33a865d-1,ALP-UNI-b33a865d,O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnc[nH]2)c2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Targeting GLN189. target GLN189. Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,1.12,5.950781977,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.099494237,0,0,18/09/2020,18/09/2020,18/12/2020,28/01/2021,5,4,FALSE,893,3,453,181,181,MANUAL_POSSIBLY,62.65605714,27.02375714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8a69d52e-1,MAT-POS-8a69d52e,CC1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"All other possible forms of EDJ-MED-e4b030d8-11, EDJ-MED-e4b030d8-2, EDJ-MED-e4b030d8-3 -- in case they get shipped to us",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.132517204,0.29285562,1,,18/09/2020,,,-1,4,FALSE,862,12,123,16,16,MANUAL_POSSIBLY,40.15545455,16.26977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8a69d52e-2,MAT-POS-8a69d52e,C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"All other possible forms of EDJ-MED-e4b030d8-11, EDJ-MED-e4b030d8-2, EDJ-MED-e4b030d8-3 -- in case they get shipped to us. Isolated intermediates of the synthesis.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.132517204,0,0,,18/09/2020,,04/11/2020,4,4,FALSE,862,12,337,139,139,MANUAL_POSSIBLY,43.63448,25.12122,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8a69d52e-3,MAT-POS-8a69d52e,C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"All other possible forms of EDJ-MED-e4b030d8-11, EDJ-MED-e4b030d8-2, EDJ-MED-e4b030d8-3 -- in case they get shipped to us. Isolated intermediates of the synthesis.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.132517204,0.29285562,1,,18/09/2020,,04/11/2020,4,4,FALSE,862,12,337,139,139,MANUAL_POSSIBLY,43.63448,25.12122,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8a69d52e-4,MAT-POS-8a69d52e,CC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"All other possible forms of EDJ-MED-e4b030d8-11, EDJ-MED-e4b030d8-2, EDJ-MED-e4b030d8-3 -- in case they get shipped to us",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.144897973,0.35667774,2,,18/09/2020,,,-1,4,FALSE,862,12,123,16,16,MANUAL_POSSIBLY,40.15545455,16.26977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8a69d52e-5,MAT-POS-8a69d52e,C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"All other possible forms of EDJ-MED-e4b030d8-11, EDJ-MED-e4b030d8-2, EDJ-MED-e4b030d8-3 -- in case they get shipped to us. Increase potency via readily available starting materials based on overlays with related crystal structures.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.144897973,0,0,,18/09/2020,,13/10/2020,4,4,FALSE,862,12,473,198,198,MANUAL_POSSIBLY,66.07869565,27.26567174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8a69d52e-6,MAT-POS-8a69d52e,C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"All other possible forms of EDJ-MED-e4b030d8-11, EDJ-MED-e4b030d8-2, EDJ-MED-e4b030d8-3 -- in case they get shipped to us. add methyl group to strongly favor the known bioactive conformation of VLA-UCB-1dbca3b4-15, one of the most interesting molecules profiled to date. 1,2 trans substitution on such rings strongly favors diaxial conformations. structure drawn defines relative stereochem, but should not be taken to imply the absolute stereochemistry as I believe we would initially make this as a racemic mixture. key question is whether the additional methyl group will be tolerated in the active site. Hopefully someone can do a quick dock to confirm. Increase potency via readily available starting materials based on overlays with related crystal structures.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.144897973,0,0,,18/09/2020,,13/10/2020,4,4,FALSE,862,12,1553,643,,MANUAL_POSSIBLY,233.694896,49.340148,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8a69d52e-7,MAT-POS-8a69d52e,C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"All other possible forms of EDJ-MED-e4b030d8-11, EDJ-MED-e4b030d8-2, EDJ-MED-e4b030d8-3 -- in case they get shipped to us",,,,x12073,x12073,x12073,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.144897973,0,0,,18/09/2020,,13/10/2020,4,4,FALSE,862,12,123,16,16,MANUAL_POSSIBLY,40.15545455,16.26977273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-50011917-1,EDJ-MED-50011917,O=C(Cc1cc(Cl)cc(CC2CC(=O)N2)c1)Nc1cncc2ccccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,O linked lactams with ortho substituent designs to stabilised the out of plane conformation as seen in crystal structure Mpro-10789. C linked lactams designed to prefer out of plane conformation and to be more metabolically stable,4.57,5.3400838,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.888368893,0,0,18/09/2020,18/09/2020,29/09/2020,17/11/2020,4,4,FALSE,770,3,232,36,36,MANUAL,16.62754386,13.51769298,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-50011917-2,EDJ-MED-50011917,Cc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1OC1CC(=O)N1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,O linked lactams with ortho substituent designs to stabilised the out of plane conformation as seen in crystal structure Mpro-10789. C linked lactams designed to prefer out of plane conformation and to be more metabolically stable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.107770791,0.17110364,1,,18/09/2020,,,-1,4,FALSE,770,3,232,36,36,MANUAL,16.62754386,13.51769298,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-50011917-3,EDJ-MED-50011917,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,O linked lactams with ortho substituent designs to stabilised the out of plane conformation as seen in crystal structure Mpro-10789. C linked lactams designed to prefer out of plane conformation and to be more metabolically stable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.050280563,0.39374235,4,,18/09/2020,,,-1,4,FALSE,770,3,232,36,36,MANUAL,16.62754386,13.51769298,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-da3ada48-1,TIM-UNK-da3ada48,C=C1CCC(O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)CCCC(C)(C)O,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,Calcifediol.,,,,,,,,,,FALSE,FALSE,4.392790307,0.17917596,0,,19/09/2020,,,-1,4,FALSE,10,1,14,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-UNK-e02812d1-1,TIM-UNK-e02812d1,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O,,Timo Poikola,FALSE,FALSE,FALSE,FALSE,FALSE,Isomeric Calcifediol.,,,,,,,,,,FALSE,FALSE,4.392790307,0.17917596,0,,19/09/2020,,,-1,4,FALSE,10,1,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-cf04cb02-1,PET-UNK-cf04cb02,O=C(Cc1cc(Cl)cc(OC2CCN2)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,FALSE,FALSE,FALSE,This is an azetidine analog of (IC50 in fluorescence assay = 0. 27 µM) in which the beta-lactam carbonyl (which may be a liability for affinity)) of ALP-POS-3b848b35-2 has been substituted for methylene. The proximity of the amine nitrogen to the linking oxygen means that the compound will be predominantly neutral at neutral pH This compound may be accessible through reduction of the beta lactam of ALP-POS-3b848b35-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.021283945,0.35129988,4,,19/09/2020,03/11/2020,,-1,4,FALSE,620,1,421,66,66,MANUAL,17.35768116,13.12827971,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-1,VLA-UCB-50c39ae8,CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.121762899,0.15753298,1,,20/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-2,VLA-UCB-50c39ae8,O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,TRUE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,P1800,P1800,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.525504885,0.3382426,2,,20/09/2020,,15/07/2021,7,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-3,VLA-UCB-50c39ae8,O=C1CC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.521533345,0.33120254,3,,20/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-4,VLA-UCB-50c39ae8,CC(=O)N1CCN(CC(=O)N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.283146065,0.2360485,1,,21/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-5,VLA-UCB-50c39ae8,O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.890077517,0.23958898,2,,21/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-6,VLA-UCB-50c39ae8,O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.220301769,0.16354331,1,,21/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-7,VLA-UCB-50c39ae8,C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,TRUE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",0.828,6.081969663,,P0179,P0179,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.258060231,0.16072534,1,22/09/2020,22/09/2020,12/01/2021,03/02/2021,5,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-8,VLA-UCB-50c39ae8,O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2cncc3ccccc23)N1,,Vladas Oleinikovas,FALSE,TRUE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.607909902,0.30281785,3,,22/09/2020,29/09/2020,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-9,VLA-UCB-50c39ae8,O=C1CC(Oc2cc(Cl)cc3c2OCC[C@@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.997584278,0.40488517,4,,22/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-10,VLA-UCB-50c39ae8,O=C(Nc1cncc2ccccc12)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.253728479,0.23927674,2,,22/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-11,VLA-UCB-50c39ae8,O=C(Nc1cc(=O)[nH]c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.778290846,0,0,,22/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-12,VLA-UCB-50c39ae8,O=C(Nc1nn[nH]c1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.109740187,0.20989613,1,,22/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-50c39ae8-13,VLA-UCB-50c39ae8,O=C(Nc1cn[nH]c1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking and alignment of ideas to existing compounds and crystal structures. Note that these are the desired enantiomers for Vladas' designs, though both will be shipped",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.839155993,0.12393814,0,,22/09/2020,,,-1,4,FALSE,146,13,171,26,26,DOCKING,12.18962963,10.01583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-7c842ab8-1,ALP-POS-7c842ab8,Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Replacements for ALP-POS-a3de0cd1-4 because the urea coupling is proving difficult,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.446114443,0,0,22/09/2020,22/09/2020,22/09/2020,06/10/2020,4,4,FALSE,893,2,84,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-7c842ab8-2,ALP-POS-7c842ab8,Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Replacements for ALP-POS-a3de0cd1-4 because the urea coupling is proving difficult,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.6328313,0.1964697,1,,22/09/2020,22/09/2020,,-1,4,FALSE,893,2,84,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-1,KOV-VNK-5e1a909f,COC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.447165522,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-2,KOV-VNK-5e1a909f,CC(C)OC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.536141469,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-3,KOV-VNK-5e1a909f,Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccccc5)nc34)n2)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.275589989,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-4,KOV-VNK-5e1a909f,COc1cccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.324120012,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-5,KOV-VNK-5e1a909f,O=c1n(Cc2ccc3c(c2)OCO3)nc2c(-c3nc(-c4ccccc4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.478384138,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-6,KOV-VNK-5e1a909f,Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccc6c(c5)OCO6)nc34)n2)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.522810351,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-7,KOV-VNK-5e1a909f,O=c1n(Cc2ccc3c(c2)OCO3)nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.57865896,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-8,KOV-VNK-5e1a909f,O=C1CCCN1c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.513515708,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-9,KOV-VNK-5e1a909f,O=c1n(Cc2ccccc2F)nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.449885173,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-10,KOV-VNK-5e1a909f,O=c1n(Cc2cccc(F)c2)nc2c(-c3nc(-c4ccccc4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.337353609,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-11,KOV-VNK-5e1a909f,O=c1n(Cc2cc(F)cc(F)c2)nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.575497135,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-12,KOV-VNK-5e1a909f,COc1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1F,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.407406781,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-13,KOV-VNK-5e1a909f,COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)o1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.569559088,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-14,KOV-VNK-5e1a909f,COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5cccc(C)c5)no4)cccn3c2=O)o1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.650963582,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-15,KOV-VNK-5e1a909f,COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)o1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.612292177,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-16,KOV-VNK-5e1a909f,COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)o1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.62291007,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-17,KOV-VNK-5e1a909f,COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)o1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.669354886,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-18,KOV-VNK-5e1a909f,O=c1n(Cc2ccccn2)nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.464171347,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-19,KOV-VNK-5e1a909f,Cc1cccc(-c2noc(-c3cccn4c(=O)n(Cc5cc(=O)n6ccccc6n5)nc34)n2)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.738119554,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-20,KOV-VNK-5e1a909f,Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(C)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.510753971,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-21,KOV-VNK-5e1a909f,Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.407596511,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-22,KOV-VNK-5e1a909f,COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.361095372,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-23,KOV-VNK-5e1a909f,COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.335325661,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-24,KOV-VNK-5e1a909f,Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.495578872,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-25,KOV-VNK-5e1a909f,Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c(C)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.569877699,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-26,KOV-VNK-5e1a909f,Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(F)cc5)no4)cccn3c2=O)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.468551751,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-27,KOV-VNK-5e1a909f,CCc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.458254719,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-28,KOV-VNK-5e1a909f,Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C)c5C)nc34)n2)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.464693384,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-29,KOV-VNK-5e1a909f,Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(C)ccc5C)nc34)n2)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.454795525,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-30,KOV-VNK-5e1a909f,COc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.383840119,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-31,KOV-VNK-5e1a909f,CCOc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.457347422,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-32,KOV-VNK-5e1a909f,Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)cc5Cl)nc34)n2)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.487580934,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-33,KOV-VNK-5e1a909f,Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cccc5C)nc34)n2)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.522186326,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-34,KOV-VNK-5e1a909f,Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(C)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.60942735,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-35,KOV-VNK-5e1a909f,Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.539629625,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-36,KOV-VNK-5e1a909f,CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.490062482,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-37,KOV-VNK-5e1a909f,O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NC1CCCCC1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.459258733,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-38,KOV-VNK-5e1a909f,Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.533862494,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-39,KOV-VNK-5e1a909f,O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCC1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.541292934,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-40,KOV-VNK-5e1a909f,Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.57621689,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-41,KOV-VNK-5e1a909f,CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.596359747,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-42,KOV-VNK-5e1a909f,CCCCN(C)C(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.515652387,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-43,KOV-VNK-5e1a909f,O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2)CC1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.475955803,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-44,KOV-VNK-5e1a909f,O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2F)CC1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.553411047,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-45,KOV-VNK-5e1a909f,O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccc(F)cc2)CC1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.535186688,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-46,KOV-VNK-5e1a909f,CCCCN(C)C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.57030755,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-47,KOV-VNK-5e1a909f,CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,3.00074993,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-48,KOV-VNK-5e1a909f,CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)C1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,3.039704278,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-49,KOV-VNK-5e1a909f,CC1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)CC1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.595970271,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-50,KOV-VNK-5e1a909f,Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCN(c6ccccc6)CC5)nc34)n2)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.555612329,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-51,KOV-VNK-5e1a909f,O=c1[nH]nc2c(-c3nc(-c4ccccc4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.383309874,0,0,,22/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-52,KOV-VNK-5e1a909f,O=c1[nH]nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.440207492,0,0,,23/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-53,KOV-VNK-5e1a909f,Cc1ccc(-c2noc(-c3cccn4c(=O)[nH]nc34)n2)cc1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.424944271,0,0,,23/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-54,KOV-VNK-5e1a909f,O=c1[nH]nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.506971915,0,0,,23/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-55,KOV-VNK-5e1a909f,Cc1cccc(-c2noc(-c3cccn4c(=O)[nH]nc34)n2)c1,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.480534415,0,0,,23/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KOV-VNK-5e1a909f-56,KOV-VNK-5e1a909f,O=c1[nH]nc2c(-c3nc(-c4ccc(F)cc4)no3)cccn12,,Kovalenko Sergiy Mykolayovych,FALSE,FALSE,FALSE,FALSE,FALSE,"This series of our compounds has been tested for antimalarial activity and has shown good results. Based on the information that antimalarial drugs such as Hydroxychloroquine have shown anti-coronavirus activity, we consider it appropriate to assess the anti-coronavirus activity of these compounds The in vitro antiprotozoal activity of compounds was evaluated at the Laboratory of Microbiology, Parasitology and Hygiene (LMPH, University of Antwerp, Belgium) against intracellular amastigotes of L. infantum and T. cruzi, red blood cells of chloroquine-resistant P. falciparum 2/K, trypomastigotes of T. brucei",,,,,,,,,,FALSE,FALSE,2.445793549,0,0,,23/09/2020,,,-1,4,FALSE,56,56,612,86,86,MANUAL_POSSIBLY,26.81976744,14.21511395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-500ca5bf-1,MAT-POS-500ca5bf,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds in the original shipment whose stereochemistry did not match the original design as entered in the system,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.886022731,0,0,,23/09/2020,,22/09/2020,4,4,FALSE,862,2,117,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-500ca5bf-2,MAT-POS-500ca5bf,O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds in the original shipment whose stereochemistry did not match the original design as entered in the system,,,,,,,,,Ugi,FALSE,FALSE,2.519369653,0,0,,23/09/2020,,22/09/2020,4,4,FALSE,862,2,117,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-b66f7109-1,FRA-DIA-b66f7109,O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CN3)N1,,Frank Von Deft,FALSE,FALSE,FALSE,FALSE,FALSE,"Lock the chlorophenol with a heteroatom ring that goes around the ""top"", i. e. pointing at H41. Same idea as VLA-UCB-1dbca3b4-15, except that VLA goes round the ""bottom"", bonding to Q189. Reference mols available at this snapshot: https://fragalysis. diamond. ac. uk/viewer/react/projects/231/197. (Using nitrogen as heteroatom raises structure alerts that I do not know how to assess. ).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.732820208,0.5151618,5,,23/09/2020,,,-1,4,FALSE,4,4,388,62,62,MANUAL_POSSIBLY,7.483333333,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-b66f7109-2,FRA-DIA-b66f7109,O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CO3)N1,,Frank Von Deft,FALSE,FALSE,FALSE,FALSE,FALSE,"Lock the chlorophenol with a heteroatom ring that goes around the ""top"", i. e. pointing at H41. Same idea as VLA-UCB-1dbca3b4-15, except that VLA goes round the ""bottom"", bonding to Q189. Reference mols available at this snapshot: https://fragalysis. diamond. ac. uk/viewer/react/projects/231/197. (Using nitrogen as heteroatom raises structure alerts that I do not know how to assess. ).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.624983693,0.4112886,4,,23/09/2020,,,-1,4,FALSE,4,4,388,62,62,MANUAL_POSSIBLY,7.483333333,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-b66f7109-3,FRA-DIA-b66f7109,O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCO3)N1,,Frank Von Deft,FALSE,FALSE,FALSE,FALSE,FALSE,"Lock the chlorophenol with a heteroatom ring that goes around the ""top"", i. e. pointing at H41. Same idea as VLA-UCB-1dbca3b4-15, except that VLA goes round the ""bottom"", bonding to Q189. Reference mols available at this snapshot: https://fragalysis. diamond. ac. uk/viewer/react/projects/231/197. (Using nitrogen as heteroatom raises structure alerts that I do not know how to assess. ).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.603776987,0.40609267,3,,23/09/2020,,,-1,4,FALSE,4,4,388,62,62,MANUAL_POSSIBLY,7.483333333,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-b66f7109-4,FRA-DIA-b66f7109,O=C1CC(Oc2cc(Cl)c3c(c2)[C@@H](C(=O)Nc2cncc4ccccc24)CCN3)N1,,Frank Von Deft,FALSE,FALSE,FALSE,FALSE,FALSE,"Lock the chlorophenol with a heteroatom ring that goes around the ""top"", i. e. pointing at H41. Same idea as VLA-UCB-1dbca3b4-15, except that VLA goes round the ""bottom"", bonding to Q189. Reference mols available at this snapshot: https://fragalysis. diamond. ac. uk/viewer/react/projects/231/197. (Using nitrogen as heteroatom raises structure alerts that I do not know how to assess. ).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.753257487,0.42231813,5,,23/09/2020,,,-1,4,FALSE,4,4,388,62,62,MANUAL_POSSIBLY,7.483333333,11.238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-1,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.361364411,0.60758173,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-2,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.243440062,0.6063107,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-3,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.340841735,0.73239374,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-4,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.327604417,0.67842925,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-5,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.248269048,0.6062719,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-6,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CCC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.306380757,0.3901612,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-7,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.209732203,0.395305,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-8,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(COC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.307133875,0.42514172,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-9,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)CN3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.254672407,0.4331983,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-10,DAR-DIA-23e5a6a0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.213424968,0.49957496,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-11,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CCC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.393834977,0.6757959,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-12,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.272179036,0.68108016,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-13,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(COC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.381458961,0.83037233,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-14,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CC4)CN3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.365020406,0.7610517,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-15,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(OC3CC4(CC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.286880844,0.70153975,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-16,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CCC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.332457875,0.43898404,4,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-17,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CCC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.234360461,0.47835922,4,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-18,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(COC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.343640386,0.45836315,4,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-19,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CC4)CN3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.283301407,0.50536567,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-20,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)[C@@H]1CCOc2c(CC3CC4(CC4)N3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.247626121,0.52897745,4,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-21,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CCC3(CCC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.707617219,0.29658976,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-22,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CCC3(CCC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.817649187,0.58631814,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-23,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CCC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.586088951,0.3602489,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-24,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CCC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.672323935,0.59185076,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-25,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(COC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.708841743,0.38349947,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-26,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.795076727,0.73506397,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-27,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)CN2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.645224613,0.3472279,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-28,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)CN2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.780044987,0.6609835,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-29,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.592304411,0.4191225,3,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-23e5a6a0-30,DAR-DIA-23e5a6a0,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)N2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Beta lactam substitutes based on VLA-UCB-05e51b3f-15 and TRY-UNI-2eddb1ff. NH in saturated rings could form interaction with Glu166 backbone carbonyl and intramolecular H-bond with tetrahydropyran oxygen,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.68223518,0.64113,,,23/09/2020,,,-1,4,FALSE,837,30,205,25,25,MANUAL_POSSIBLY,13.31666667,14.90716667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAY-UNI-5365d7e5-1,RAY-UNI-5365d7e5,Cc1cc(NC(=O)N(CCC2CCCCC2)c2cccc(Cl)c2)cc(OC2CC(=O)N2)c1,,Raymond Li,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on two existing compounds, RAL-MED-2de63afb-2 and JOR-UNI-2fc98d0b-12. Purpose is to maximise coverage of the binding site by merging the two",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.146755092,0.3445906,2,,23/09/2020,,,-1,4,FALSE,1,1,149,21,21,MANUAL,10.79717949,13.21347436,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-0fa076fe-1,FRA-DIA-0fa076fe,O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"Improving on FRA-DIA-b66f7109, specifically: (a) removing the betalactam, leaving (1) or keeping (2) the ether oxygen, which H-bonds with backbone O of R188; (b) same as (a) but replacing the isoquinoline in P1 with a quinolone, but importantly (!!) with the amide reversed relative to the quinolones already made, so that the amide oxygen can point down into the backbone N/O hole of G166, axially to the 5-membered ring, as in VLA-UCB-1dbca3b4-15. (A few such reverse-amide-quinolones were designed, including MAR-UCB-f313ec4d-1, but none made. ) Views here: https://fragalysis. diamond. ac. uk/viewer/react/projects/234/199. Alpha Lee said (Slack) that (1) is a one-step synthesis - but the oxygen is almost certainly important to keep, so (2) is probably the one worth making. Ditto (3) vs (4)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.856718619,0,0,,23/09/2020,,,-1,4,FALSE,18,4,796,127,127,MANUAL_POSSIBLY,12.34634146,11.45712114,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-0fa076fe-2,FRA-DIA-0fa076fe,O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cc(O)cc21,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"Improving on FRA-DIA-b66f7109, specifically: (a) removing the betalactam, leaving (1) or keeping (2) the ether oxygen, which H-bonds with backbone O of R188; (b) same as (a) but replacing the isoquinoline in P1 with a quinolone, but importantly (!!) with the amide reversed relative to the quinolones already made, so that the amide oxygen can point down into the backbone N/O hole of G166, axially to the 5-membered ring, as in VLA-UCB-1dbca3b4-15. (A few such reverse-amide-quinolones were designed, including MAR-UCB-f313ec4d-1, but none made. ) Views here: https://fragalysis. diamond. ac. uk/viewer/react/projects/234/199. Alpha Lee said (Slack) that (1) is a one-step synthesis - but the oxygen is almost certainly important to keep, so (2) is probably the one worth making. Ditto (3) vs (4)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.021527848,0.33888277,2,,23/09/2020,,,-1,4,FALSE,18,4,796,127,127,MANUAL_POSSIBLY,12.34634146,11.45712114,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-0fa076fe-3,FRA-DIA-0fa076fe,O=C(Nc1cc(=O)[nH]c2ccccc12)[C@H]1COc2c(Cl)cc(O)cc21,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"Improving on FRA-DIA-b66f7109, specifically: (a) removing the betalactam, leaving (1) or keeping (2) the ether oxygen, which H-bonds with backbone O of R188; (b) same as (a) but replacing the isoquinoline in P1 with a quinolone, but importantly (!!) with the amide reversed relative to the quinolones already made, so that the amide oxygen can point down into the backbone N/O hole of G166, axially to the 5-membered ring, as in VLA-UCB-1dbca3b4-15. (A few such reverse-amide-quinolones were designed, including MAR-UCB-f313ec4d-1, but none made. ) Views here: https://fragalysis. diamond. ac. uk/viewer/react/projects/234/199. Alpha Lee said (Slack) that (1) is a one-step synthesis - but the oxygen is almost certainly important to keep, so (2) is probably the one worth making. Ditto (3) vs (4)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.062884968,0.33935827,2,,23/09/2020,,,-1,4,FALSE,18,4,796,127,127,MANUAL_POSSIBLY,12.34634146,11.45712114,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-0fa076fe-4,FRA-DIA-0fa076fe,O=C(Nc1cc(=O)[nH]c2ccccc12)[C@H]1COc2c(Cl)cccc21,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"Improving on FRA-DIA-b66f7109, specifically: (a) removing the betalactam, leaving (1) or keeping (2) the ether oxygen, which H-bonds with backbone O of R188; (b) same as (a) but replacing the isoquinoline in P1 with a quinolone, but importantly (!!) with the amide reversed relative to the quinolones already made, so that the amide oxygen can point down into the backbone N/O hole of G166, axially to the 5-membered ring, as in VLA-UCB-1dbca3b4-15. (A few such reverse-amide-quinolones were designed, including MAR-UCB-f313ec4d-1, but none made. ) Views here: https://fragalysis. diamond. ac. uk/viewer/react/projects/234/199. Alpha Lee said (Slack) that (1) is a one-step synthesis - but the oxygen is almost certainly important to keep, so (2) is probably the one worth making. Ditto (3) vs (4)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.902063634,0.1821568,1,,23/09/2020,,,-1,4,FALSE,18,4,796,127,127,MANUAL_POSSIBLY,12.34634146,11.45712114,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-13557a72-1,MIC-UNK-13557a72,O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Maybe there's enough space in pyridine/quinolone pocket to accomodate quinuclidine?.,,,,,,,,,,FALSE,FALSE,3.258439626,0.123011656,0,,23/09/2020,,,-1,4,FALSE,287,2,86,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-13557a72-2,MIC-UNK-13557a72,O=C(NC1CN2CCC1CC2)C1CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Maybe there's enough space in pyridine/quinolone pocket to accomodate quinuclidine?.,,,,,,,,,,FALSE,FALSE,3.93031587,0.16478351,0,,23/09/2020,,,-1,4,FALSE,287,2,86,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b12b7f76-1,MIC-UNK-b12b7f76,O=C(NC12CC3CC(CN(C3)C1)C2)C1CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Also azaadamantane derivative for good measure, although these will be much more challenging synthetically than MIC-UNK-13557a72",,,,,,,,,,FALSE,FALSE,4.905599172,0.5006002,3,,23/09/2020,,,-1,4,FALSE,287,2,130,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b12b7f76-2,MIC-UNK-b12b7f76,O=C(Cc1cccc(Cl)c1)NC12CC3CC(CN(C3)C1)C2,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Also azaadamantane derivative for good measure, although these will be much more challenging synthetically than MIC-UNK-13557a72",,,,,,,,,,FALSE,FALSE,4.399034796,0.49213058,3,,23/09/2020,,,-1,4,FALSE,287,2,130,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c5865d42-1,PET-UNK-c5865d42,O=C(Cc1cc(Cl)cc(CC2CCN2)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These two designs replace the O-linked beta lactam with a C-linked azetidine which is likely to stabilize crystallographically-observed conformation of beta-lactam). Both designs have the potential to present a hydrogen bond donor to the backbone amide carbonyl of E166. I'd anticipate that the first design will be ionized at pH 7 while the second will be neutral,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.846853791,0.2858229,2,,23/09/2020,,,-1,4,FALSE,620,2,366,58,58,MANUAL,13.52563218,11.94595057,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c5865d42-2,PET-UNK-c5865d42,O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These two designs replace the O-linked beta lactam with a C-linked azetidine which is likely to stabilize crystallographically-observed conformation of beta-lactam). Both designs have the potential to present a hydrogen bond donor to the backbone amide carbonyl of E166. I'd anticipate that the first design will be ionized at pH 7 while the second will be neutral,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.153831161,0.5259018,4,,23/09/2020,,,-1,4,FALSE,620,2,366,58,58,MANUAL,13.52563218,11.94595057,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-dd44aeb6-1,PET-UNK-dd44aeb6,O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,These designs introduce structural modifications intended to counter metabolism of the P2 aromatic ring and they may also protect the benzylic carbon I believe that it it would be useful to have enzyme inhibition IC50 values readily available should metabolism of the P2 aromatic ring become an issue. Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.009993687,0,0,,23/09/2020,,20/01/2021,5,4,FALSE,620,6,847,356,356,MANUAL_POSSIBLY,126.9025581,35.02006279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-dd44aeb6-2,PET-UNK-dd44aeb6,O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,These designs introduce structural modifications intended to counter metabolism of the P2 aromatic ring and they may also protect the benzylic carbon I believe that it it would be useful to have enzyme inhibition IC50 values readily available should metabolism of the P2 aromatic ring become an issue. Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,1.02,5.991399828,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.006272808,0.053751387,0,24/09/2020,24/09/2020,22/12/2020,20/01/2021,5,4,FALSE,620,6,847,356,356,MANUAL_POSSIBLY,126.9025581,35.02006279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-dd44aeb6-3,PET-UNK-dd44aeb6,N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs introduce structural modifications intended to counter metabolism of the P2 aromatic ring and they may also protect the benzylic carbon I believe that it it would be useful to have enzyme inhibition IC50 values readily available should metabolism of the P2 aromatic ring become an issue. Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.184357955,0.08568536,1,,24/09/2020,,,-1,4,FALSE,620,6,847,356,356,MANUAL_POSSIBLY,126.9025581,35.02006279,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-644c43c7-1,MIC-UNK-644c43c7,O=C(Cc1cc(Cl)cc(CCNCC(F)(F)F)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Same general idea as in PET-UNK-c5865d42-2 but without azetidine ring. Alternatively it can be seen as a highly fluorinated isostere of acetamide part of AAR-POS-d2a4d1df-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.438630775,0.16599925,2,,24/09/2020,,,-1,4,FALSE,287,4,175,25,25,MANUAL_POSSIBLY,8.27,10.97483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-644c43c7-2,MIC-UNK-644c43c7,O=C(Cc1cc(Cl)cc(CCNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Same general idea as in PET-UNK-c5865d42-2 but without azetidine ring. Alternatively it can be seen as a highly fluorinated isostere of acetamide part of AAR-POS-d2a4d1df-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.84816463,0.17349325,2,,24/09/2020,,,-1,4,FALSE,287,4,175,25,25,MANUAL_POSSIBLY,8.27,10.97483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-644c43c7-3,MIC-UNK-644c43c7,O=C(Cc1cc(Cl)cc(CNCC(F)(F)F)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Same general idea as in PET-UNK-c5865d42-2 but without azetidine ring. Alternatively it can be seen as a highly fluorinated isostere of acetamide part of AAR-POS-d2a4d1df-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.398532764,0.21992129,2,,24/09/2020,,,-1,4,FALSE,287,4,175,25,25,MANUAL_POSSIBLY,8.27,10.97483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-644c43c7-4,MIC-UNK-644c43c7,O=C(Cc1cc(Cl)cc(CNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Same general idea as in PET-UNK-c5865d42-2 but without azetidine ring. Alternatively it can be seen as a highly fluorinated isostere of acetamide part of AAR-POS-d2a4d1df-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.815543386,0.22440325,2,,24/09/2020,,,-1,4,FALSE,287,4,175,25,25,MANUAL_POSSIBLY,8.27,10.97483333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-1,BEN-DND-6de5dfa0,CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe. Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration. Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.000666567,0.10850096,1,,24/09/2020,,,-1,4,FALSE,270,33,887,363,363,MANUAL_POSSIBLY,131.8435574,36.07218739,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-2,BEN-DND-6de5dfa0,Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe. Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.856824313,0.08680638,1,,24/09/2020,,,-1,4,FALSE,270,33,681,278,278,MANUAL_POSSIBLY,99.53529412,31.75667059,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-3,BEN-DND-6de5dfa0,Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe. Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements. Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.066456353,0.053656235,0,,24/09/2020,,,-1,4,FALSE,270,33,1141,465,465,MANUAL_POSSIBLY,168.3291611,40.84960464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-4,BEN-DND-6de5dfa0,Cc1ccncc1NC(=O)CN1CCNC(=O)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe. Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.223526738,0.053626228,0,,24/09/2020,,,-1,4,FALSE,270,33,681,278,278,MANUAL_POSSIBLY,99.53529412,31.75667059,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-5,BEN-DND-6de5dfa0,Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.210326157,0.05436432,0,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-6,BEN-DND-6de5dfa0,CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.997526541,0.08709935,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-7,BEN-DND-6de5dfa0,CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe. Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.992450652,0.0887053,1,,24/09/2020,,,-1,4,FALSE,270,33,681,278,278,MANUAL_POSSIBLY,99.53529412,31.75667059,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-8,BEN-DND-6de5dfa0,Cc1ccncc1NC(=O)CN1CCn2c(C)cnc2C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.545065928,0.109346256,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-9,BEN-DND-6de5dfa0,Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.605370544,0.107753545,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-10,BEN-DND-6de5dfa0,CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.459017248,0.17950276,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-12,BEN-DND-6de5dfa0,CC(=O)N1CCN2[C@H](C(=O)Nc3cnccc3C)COC[C@H]2C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,,FALSE,FALSE,3.369599498,0.4119994,3,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-14,BEN-DND-6de5dfa0,CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.041639448,0.08691667,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-15,BEN-DND-6de5dfa0,CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.209476447,0.10869936,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-16,BEN-DND-6de5dfa0,Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe. Covalentization of BEN-DND-93268d01-8 - targeting Cys 44 instead of the catalytic cysteine. The structure x11417 places the warhead directly adjacent to it",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.107408679,0.10904506,1,,24/09/2020,,,-1,4,FALSE,270,33,833,342,342,MANUAL_POSSIBLY,120.0610429,34.33677485,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-17,BEN-DND-6de5dfa0,CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.305419483,0.08881963,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-18,BEN-DND-6de5dfa0,CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.998248762,0.08611253,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-19,BEN-DND-6de5dfa0,CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.02728118,0.08642881,0,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-20,BEN-DND-6de5dfa0,CC(=O)N1CCN(CC(=O)Nc2cnccc2C(F)(F)F)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.210190322,0.08619253,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-21,BEN-DND-6de5dfa0,COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.976079083,0.086932,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-22,BEN-DND-6de5dfa0,CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.243412224,0.08858754,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-23,BEN-DND-6de5dfa0,CC(=O)N1CCN(CC(=O)Nc2cnncc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.280304806,0.08830167,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-24,BEN-DND-6de5dfa0,CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.209007004,0.08666484,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-25,BEN-DND-6de5dfa0,CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,,FALSE,FALSE,2.358913046,0.13144732,1,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-26,BEN-DND-6de5dfa0,CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,,FALSE,FALSE,2.266950686,0.23497163,2,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-6de5dfa0-27,BEN-DND-6de5dfa0,C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed around the results from BEN-DND-93268d01 - minor changes, scans etc etc. Also looking to stabilise the amide linker as per pwkenny suggestions, and also added in a potential CYS145 warhead based on the docking profile if this compound from Joe.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.54564309,0.16363749,2,,24/09/2020,,,-1,4,FALSE,270,33,255,41,41,DOCKING,7.693875969,12.79324729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-22e6b372-1,BEN-DND-22e6b372,CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further ideas from BEN-DND-93268d01-8 moduéating basicity of central N.,,,,,,,,,Ugi,FALSE,FALSE,2.238213116,0.11044902,1,,24/09/2020,,,-1,4,FALSE,270,4,73,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-22e6b372-2,BEN-DND-22e6b372,Cc1ccncc1NC(=O)CN1CCN(C)CC1=O,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further ideas from BEN-DND-93268d01-8 moduéating basicity of central N.,,,,,,,,,Ugi,FALSE,FALSE,2.251065199,0.13314119,1,,24/09/2020,,,-1,4,FALSE,270,4,73,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-22e6b372-3,BEN-DND-22e6b372,Cc1ccncc1NC(=O)CN1CCCCC1=O,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further ideas from BEN-DND-93268d01-8 moduéating basicity of central N.,,,,,,,,,Ugi,FALSE,FALSE,2.056191897,0.053455573,0,,24/09/2020,,,-1,4,FALSE,270,4,73,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-22e6b372-4,BEN-DND-22e6b372,Cc1ccncc1NC(=O)CN1CCCC1=O,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further ideas from BEN-DND-93268d01-8 moduéating basicity of central N.,,,,,,,,,Ugi,FALSE,FALSE,2.066538697,0.053347643,0,,24/09/2020,,,-1,4,FALSE,270,4,73,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-b89db3f2-2,BEN-DND-b89db3f2,O=C(Nc1cc[nH]c(=O)c1)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Quinolone - 3-aminopyridine merge compounds. Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.904509768,0.1586579,1,25/09/2020,25/09/2020,16/11/2020,09/12/2020,5,4,FALSE,270,6,313,131,131,MANUAL_POSSIBLY,43.63448,24.48962,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-b89db3f2-3,BEN-DND-b89db3f2,O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cc[nH]c(=O)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Quinolone - 3-aminopyridine merge compounds.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.162396036,0.3254447,3,,25/09/2020,,,-1,4,FALSE,270,6,46,5,5,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-b89db3f2-4,BEN-DND-b89db3f2,COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Quinolone - 3-aminopyridine merge compounds.,,,,,,,,,,FALSE,FALSE,2.091082166,0.08464234,1,,25/09/2020,,,-1,4,FALSE,270,6,46,5,5,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-b89db3f2-5,BEN-DND-b89db3f2,COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinolone - 3-aminopyridine merge compounds. Improve ALP-POS-05819dc4, 400nM permeability and potency. 5 position OMe adds ~ 3 fold potency, Me on chain amide to improve permeability. Makes matched square of compounds",,,,,,,,,quinolones,FALSE,FALSE,2.13856078,0.13595839,1,,25/09/2020,,,-1,4,FALSE,270,6,449,181,181,MANUAL_POSSIBLY,62.65605714,27.11398571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-UNK-8b39a781-1,JON-UNK-8b39a781,CCC(C)C1OC2CCC(C)C2C1OC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,By eye,,,,,,,,,,FALSE,FALSE,4.3710426,0.87626815,,,25/09/2020,,,-1,4,FALSE,1878,1,8,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-1,JAG-UCB-52b62a6f,O=C(Nc1c(Cl)ncn2c(O)nnc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.494656799,0.15978904,1,,25/09/2020,29/09/2020,,-1,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-2,JAG-UCB-52b62a6f,O=C(Nc1c(Cl)ncn2cnnc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.356739219,0.15901358,1,,25/09/2020,29/09/2020,,-1,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-3,JAG-UCB-52b62a6f,O=C(Nc1c(Cl)ncn2nnnc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.344677012,0.1589672,1,,25/09/2020,29/09/2020,,-1,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-4,JAG-UCB-52b62a6f,O=C(Nc1[nH]nc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,FALSE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf. 1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",100,4,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.074155273,0,0,26/09/2020,26/09/2020,29/09/2020,04/11/2020,4,4,FALSE,148,19,2119,820,,MANUAL_POSSIBLY,246.6156753,51.20239924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-5,JAG-UCB-52b62a6f,O=C(Nc1[nH]nc2cccc(F)c12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.1143934,0,0,26/09/2020,26/09/2020,29/09/2020,17/11/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-6,JAG-UCB-52b62a6f,O=C(Nc1[nH]nc2ccccc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf. 1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.947592786,0.16006622,1,26/09/2020,26/09/2020,29/09/2020,04/11/2020,4,4,FALSE,148,19,2119,820,,MANUAL_POSSIBLY,246.6156753,51.20239924,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-7,JAG-UCB-52b62a6f,O=C(Nc1[nH]nc2cccnc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.126292901,0.124250785,0,26/09/2020,26/09/2020,29/09/2020,17/11/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-8,JAG-UCB-52b62a6f,COc1ccc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",100,4,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.030254307,0,0,26/09/2020,26/09/2020,29/09/2020,04/11/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-9,JAG-UCB-52b62a6f,O=C(Nc1[nH]nc2cc(F)ccc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",100,4,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.068929855,0,0,26/09/2020,26/09/2020,29/09/2020,04/11/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-10,JAG-UCB-52b62a6f,COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)noc2c1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",61.5,4.211124884,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.901369692,0,0,26/09/2020,26/09/2020,29/09/2020,28/10/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-11,JAG-UCB-52b62a6f,Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,TRUE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",99.5,4.002176919,,x12136,x12136,x12136,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,3.204674336,0,0,26/09/2020,26/09/2020,29/09/2020,21/10/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-12,JAG-UCB-52b62a6f,COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)[nH]nc2c1,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.025815846,0.16052984,1,26/09/2020,26/09/2020,29/09/2020,04/11/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-13,JAG-UCB-52b62a6f,O=C(Nc1cccc2cn[nH]c12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.867644681,0.124169596,0,26/09/2020,26/09/2020,29/09/2020,21/10/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-14,JAG-UCB-52b62a6f,Cc1nn(C)c2[nH]nc(NC(=O)C3CCOc4ccc(Cl)cc43)c12,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.327943793,0.15873554,1,,26/09/2020,29/09/2020,,-1,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-15,JAG-UCB-52b62a6f,O=C(Nc1n[nH]c2ccnc(Br)c12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.300309119,0,0,26/09/2020,26/09/2020,29/09/2020,21/10/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-16,JAG-UCB-52b62a6f,O=C(Nc1n[nH]c2ccncc12)C1CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",70.3,4.153044675,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.038233429,0,0,26/09/2020,26/09/2020,29/09/2020,21/12/2020,5,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-52b62a6f-19,JAG-UCB-52b62a6f,Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c12,,Jag Heer,FALSE,TRUE,TRUE,TRUE,FALSE,"1 step alternatives to isoquinoline. Starting with set of bicyclic anilines available at Enamine. All were enumerated, docked, then eyeballed. There are 17 amines which could be coupled with the benzopyran acid: EN300-255824 EN300-157847 EN300-171971 EN300-68582 EN300-54133 EN300-02352 EN300-2008069 EN300-119787 EN300-100294 EN300-190454 EN300-219377 EN300-185691 EN300-28544 EN300-76965 EN300-1709231 EN300-116159 EN300-228971. Submitted by Matt Robinson on Jag's behalf",26,4.585026652,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.392289906,0.15866242,1,26/09/2020,26/09/2020,29/09/2020,04/11/2020,4,4,FALSE,148,19,528,57,57,DOCKING,5.934967825,15.81945882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-abc197b8-1,PET-UNK-abc197b8,O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This is a variation of a proposed amide annulation (VLA-UCB-50c39ae8-3) which has the potential to accept a hydrogen bond from G143. This design replaces a methylene adjacent to the carbonyl with nitrogen and I would expect this structural modification to increase the hydrogen bond basicity of both carbonyl oxygens. The NH provides a vector for structural elaboration although I would recommend synthesizing the submitted compound (structural prototype) before attempting to do this There are four structures in the PDB format file that accompanies this submission. (1) ADA-UCB-6c2cb422-1 protein structure (2) ADA-UCB-6c2cb422-1 ligand structure (3) Binding mode predicted for submitted structure (4) Pose generated for 5-membered ring analog (hydantoin) showing poor overlay with crystallographic ligand in comparison with submitted structure (6-membered ring). I will provide more detail by discussing this submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.952929307,0.31127858,3,,26/09/2020,,,-1,4,FALSE,620,1,922,130,130,MANUAL_POSSIBLY,16.53133333,14.0446629,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8b8a49e1-2,ALP-POS-8b8a49e1,O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Optimisation of P1, investigating whether an heteroaromatic system is necessary.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.1800522,0.16498637,0,,27/09/2020,,,-1,4,FALSE,893,8,175,69,69,MANUAL_POSSIBLY,22.67514286,21.54507143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8b8a49e1-3,ALP-POS-8b8a49e1,O=C1CCC(NC(=O)C2CCOc3ccc(Cl)cc32)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Optimisation of P1, investigating whether an heteroaromatic system is necessary",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.217784091,0.19882044,1,,27/09/2020,,,-1,4,FALSE,893,8,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8b8a49e1-4,ALP-POS-8b8a49e1,O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CCN1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Optimisation of P1, investigating whether an heteroaromatic system is necessary",100,4,,P0026,P0026,,Moonshot - other active site,,3-aminopyridine-like,FALSE,FALSE,3.268210742,0,0,28/09/2020,28/09/2020,16/11/2020,09/12/2020,5,4,FALSE,893,8,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8b8a49e1-6,ALP-POS-8b8a49e1,O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Optimisation of P1, investigating whether an heteroaromatic system is necessary. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",53.8,4.269217724,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.511283614,0.12333651,0,28/09/2020,28/09/2020,23/03/2021,24/03/2021,6,4,FALSE,893,8,485,204,204,MANUAL_POSSIBLY,74.06395122,28.13103659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8b8a49e1-7,ALP-POS-8b8a49e1,O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Optimisation of P1, investigating whether an heteroaromatic system is necessary",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.498332153,0.15428591,1,,28/09/2020,,,-1,4,FALSE,893,8,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-8b8a49e1-8,ALP-POS-8b8a49e1,O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Optimisation of P1, investigating whether an heteroaromatic system is necessary",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.574731167,0.15289696,0,,28/09/2020,,,-1,4,FALSE,893,8,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-1,EDJ-MED-c8e7a002,COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.0727805,0,0,29/09/2020,29/09/2020,29/09/2020,13/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-2,EDJ-MED-c8e7a002,COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.208409071,0,0,29/09/2020,29/09/2020,29/09/2020,13/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-3,EDJ-MED-c8e7a002,COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.203336544,0.08978106,1,29/09/2020,29/09/2020,29/09/2020,28/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-4,EDJ-MED-c8e7a002,Cc1ccn2cnnc2c1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,75.3,4.123205024,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.407875928,0,0,29/09/2020,29/09/2020,29/09/2020,21/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-5,EDJ-MED-c8e7a002,Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.631051905,0.08614453,1,29/09/2020,29/09/2020,29/09/2020,28/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-6,EDJ-MED-c8e7a002,Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.547819631,0,0,29/09/2020,29/09/2020,29/09/2020,21/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-7,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2cnnc12,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.582750544,0.08544638,1,,29/09/2020,29/09/2020,,-1,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-8,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2nnnc12,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.568879005,0.08541301,1,,29/09/2020,29/09/2020,,-1,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-9,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.059409774,0,0,29/09/2020,29/09/2020,29/09/2020,28/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-10,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.242319774,0,0,29/09/2020,29/09/2020,29/09/2020,28/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-11,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f. Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.924555848,0,0,29/09/2020,29/09/2020,29/09/2020,28/10/2020,4,4,FALSE,770,18,487,209,209,MANUAL_POSSIBLY,74.06395122,28.28508537,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-12,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1cccc2cn[nH]c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.015496432,0,0,29/09/2020,29/09/2020,29/09/2020,13/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-13,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.294602851,0,0,29/09/2020,29/09/2020,29/09/2020,28/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-14,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.302902002,0,0,29/09/2020,29/09/2020,29/09/2020,04/11/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-15,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccnc(Br)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.520657467,0,0,29/09/2020,29/09/2020,29/09/2020,13/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-16,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.213852135,0,0,29/09/2020,29/09/2020,29/09/2020,13/10/2020,4,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c8e7a002-17,EDJ-MED-c8e7a002,O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2c(O)nnc12,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Batch of meta chloro amides with bicycloaromatic isoquinoline replacements suggested by Jag Heer in design JAG-UCB-52b62a6f,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.744243208,0.08929859,1,,29/09/2020,29/09/2020,,-1,4,FALSE,770,18,125,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-1,RAL-THA-1d44ff04,O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.471779965,0.13702223,1,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-2,RAL-THA-1d44ff04,O=C(Cc1cc(Cl)cc(OCc2ncn[nH]2)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.499369271,0.13718112,1,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-3,RAL-THA-1d44ff04,CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.182808076,0.19281927,2,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-4,RAL-THA-1d44ff04,NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.138356786,0.16586989,2,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-5,RAL-THA-1d44ff04,CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.144509958,0.17054236,2,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-6,RAL-THA-1d44ff04,COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.241368519,0.19353665,2,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-7,RAL-THA-1d44ff04,O=C(Cc1cc(Cl)cc(-c2ncc[nH]2)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.429495279,0.089317136,1,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-8,RAL-THA-1d44ff04,O=C(Cc1cc(Cl)cc(-c2nnc[nH]2)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba. Isoquinoline versions of RAL-THA-6b94ceba-10, ENA-ENA-cf881d10-1, WIL-MOD-03b86a88-3.",5.3,5.27572413,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.694880502,0,0,29/09/2020,29/09/2020,01/12/2020,20/01/2021,5,4,FALSE,217,14,425,181,181,MANUAL_POSSIBLY,55.80987261,25.50395478,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-9,RAL-THA-1d44ff04,CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.307175962,0.19293523,2,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-10,RAL-THA-1d44ff04,NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.231114753,0.16493972,2,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-11,RAL-THA-1d44ff04,CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.282896929,0.11929599,1,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-12,RAL-THA-1d44ff04,O=C(Cc1cc(Cl)cc(Oc2ccc[nH]c2=O)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.44921657,0.13866895,1,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-1d44ff04-13,RAL-THA-1d44ff04,O=C(Cc1cc(Cl)cc(C(=O)NO)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Beta-lactam replacements: Small substituents providing a HBD. See also RAL-THA-6b94ceba,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.2356196,0.24712151,3,,29/09/2020,,,-1,4,FALSE,217,14,122,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-065e0743-1,RAL-THA-065e0743,CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Add Me group ortho to quinoline N to block CYP inhibition. Beta-lactam replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.33814134,0.13433434,1,,29/09/2020,,,-1,4,FALSE,217,2,119,17,17,MANUAL_POSSIBLY,5.19,12.569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-065e0743-2,RAL-THA-065e0743,Cc1ncc2ccccc2c1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-3b848b35-2. Add Me group ortho to quinoline N to block CYP inhibition. Beta-lactam replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.108338658,0.16210318,1,,29/09/2020,,,-1,4,FALSE,217,2,119,17,17,MANUAL_POSSIBLY,5.19,12.569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e44ffd04-1,PET-UNK-e44ffd04,O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"This design is derived from PET-UNK-8df914d1-2 which is an order of magnitude less potent than the isoquinoline analog ADA-UCB-6c2cb422-1. One rationale for the difference in potency between the two inhibitors is that the geometry of the hydrogen bond that aza nitrogen accepts from H163 is more optimal for ADA-UCB-6c2cb422-1 than for PET-UNK-8df914d1-2. Under such a scenario, aza substitution next to the nitrogen that accepts the hydrogen bond might stabilize the hydrogen bond at the non-ideal geometry (lone pair repulsion means that the optimal HB donor position may be off the lone pair axis). Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements. Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.",99.5,4.002176919,,x12026,x12026,x12026,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.119430915,0,0,30/09/2020,30/09/2020,29/09/2020,13/10/2020,4,4,FALSE,620,3,1619,678,,MANUAL_POSSIBLY,245.0955878,50.82969084,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-c7e803f4-1,FRA-DIA-c7e803f4,O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21,,Frank Von Delft,TRUE,TRUE,TRUE,TRUE,FALSE,"Racemate of FRA-DIA-0fa076fe-1, to be submitted for assays before chiral separation.",4.76,5.322393047,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.856718619,0,0,30/09/2020,30/09/2020,29/09/2020,25/11/2020,4,4,FALSE,18,1,86,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-199e2e7c-1,MAT-POS-199e2e7c,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Additional P1 modifications to test when doing parallel amidations.,5.16,5.287350298,,x12000,x12000,x12000,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.17972614,0,0,30/09/2020,30/09/2020,29/09/2020,13/10/2020,4,4,FALSE,862,2,69,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-199e2e7c-2,MAT-POS-199e2e7c,O=C(Cc1cccc(Cl)c1)Nc1nccc2[nH]ncc12,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Additional P1 modifications to test when doing parallel amidations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.232503859,0.084266365,1,,30/09/2020,29/09/2020,,-1,4,FALSE,862,2,69,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-a492ba81-1,RIT-AID-a492ba81,Cc1ccncc1NC(=O)Cc1cccc(OCc2cccc(Cl)c2)n1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.195721797,0.16073102,2,,30/09/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-af4ac3d4-1,RIT-AID-af4ac3d4,C=CC(=O)N(c1ccc(C(C)(C)O)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,Ugi,FALSE,FALSE,2.937186257,0.18296537,1,,30/09/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-a497c99f-1,RIT-AID-a497c99f,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncnc1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,Ugi,FALSE,FALSE,3.171730123,0.17892087,1,,30/09/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-UNK-fa3975ff-1,RIT-UNK-fa3975ff,COc1ccnc(NC(=O)C(C#N)c2cccc(Cl)c2)c1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.68167368,0.17173573,1,,30/09/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-d1f3f5d2-1,RIT-AID-d1f3f5d2,CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,,FALSE,FALSE,2.856564813,0.23613873,2,,30/09/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-50eb7195-1,RIT-AID-50eb7195,COc1ccc(C(=O)Nc2cncc3ccncc23)cc1C(=O)N1CCC(N(C)C(=O)C(F)(F)F)CC1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,,FALSE,FALSE,2.76347327,0.21370907,2,,30/09/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-b8bd8251-1,RIT-AID-b8bd8251,Cc1cnn(CC(=O)Nc2cnccc2Cc2ccccc2)c1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.162949647,0.1084286,1,,01/10/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-RIT-fdc869b4-1,RIT-RIT-fdc869b4,CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,,FALSE,FALSE,3.540866503,0.39447093,3,,01/10/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-8d6141ff-1,RIT-AID-8d6141ff,NS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C3CC(=O)NC4c5ccc(Cl)cc5CC34)cc2)cc1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,,FALSE,FALSE,3.602338859,0.6383331,6,,01/10/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RIT-AID-1c9a4e61-1,RIT-AID-1c9a4e61,N#Cc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)C2)cc1,,Ritabrata Maiti,FALSE,FALSE,FALSE,FALSE,FALSE,Molecule designed by AI (find more here at: https://aiddt. de/how-it-works).,,,,,,,,,,FALSE,FALSE,1.90305363,0.053606894,0,,01/10/2020,,,-1,4,FALSE,11,1,77,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b7d8c353-1,NAU-LAT-b7d8c353,NCc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.840070384,0.15797254,1,,01/10/2020,,,-1,4,FALSE,172,7,107,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b7d8c353-2,NAU-LAT-b7d8c353,O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.176252139,0.22649834,1,,01/10/2020,,,-1,4,FALSE,172,7,107,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b7d8c353-5,NAU-LAT-b7d8c353,O=C(Nc1cnccc1-n1cccn1)C1CCOc2ccc(Cl)cc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.9544679,0,0,,01/10/2020,,,-1,4,FALSE,172,7,107,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b7d8c353-6,NAU-LAT-b7d8c353,CN1CCN(c2ccncc2NC(=O)C2CCOc3ccc(Cl)cc32)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.862115423,0.1239302,0,,02/10/2020,,,-1,4,FALSE,172,7,107,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b7d8c353-7,NAU-LAT-b7d8c353,Cn1ccc(NC(=O)C2CCOc3ccc(Cl)cc32)cc1=O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.863165138,0.124119,0,,02/10/2020,,,-1,4,FALSE,172,7,107,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-b7d8c353-8,NAU-LAT-b7d8c353,NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Expansion, bioisosteric replacements of VLA-UCB-1dbca3b4-15. Attempting to add an interaction with Glu166. SeeSAR 9. 2 Inspirator Growing, 10 best by estimated affinity (first 5 are completely in nM range), LLE, LE, torsion, inter/intra clash, deviation = 0. 00-0. 01.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.969373791,0.278345,2,,02/10/2020,,,-1,4,FALSE,172,7,541,213,213,MANUAL_POSSIBLY,74.06395122,28.28508537,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAI-UNI-1b662ac3-1,HAI-UNI-1b662ac3,C=C(NC(=O)[C@@H](N)C(C)C)C(=O)N/C(=C/C)C(=O)O,,Hai Deng,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a new natural product recently isolated from a bacterium. It contains two contiguous unsaturated dehydroamino acid residues which are unique in natural products. We believe that this molecule potentially acts as the inhibitor of MPro of COVID-19 by forming a covalent bond between Cys 145 in the active site of MPro and one of dehydroamino acid residues. We also synthesized the molecule, ready for bioassays if the virtual screening confirm its potential. This information will also help us to synthesize derivatives We also run the docking simulation in Swiss docking website using 6lu7 as the template. it appears that the molecule may have a potential",,,,,,,,,,FALSE,FALSE,3.56998663,0.49849507,5,,02/10/2020,,,-1,4,FALSE,1,1,663,107,107,DOCKING,13.10185185,11.25467037,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-44c99a80-1,ALP-UNI-44c99a80,O=C(Cc1cccc(Cl)c1)N(Cc1cnc[nH]1)c1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Inspired by non-covalent Ugis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.519487013,0.13031045,1,,02/10/2020,04/10/2020,,-1,4,FALSE,893,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-44c99a80-2,ALP-UNI-44c99a80,O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnc[nH]1)c1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by non-covalent Ugis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.257334097,0.20093305,1,,02/10/2020,,,-1,4,FALSE,893,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-44c99a80-3,ALP-UNI-44c99a80,O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnco1)c1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by non-covalent Ugis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.342912768,0.20159271,1,,02/10/2020,,,-1,4,FALSE,893,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-44c99a80-4,ALP-UNI-44c99a80,O=C(Cc1cccc(Cl)c1)N(Cc1cnco1)c1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Inspired by non-covalent Ugis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.614815154,0.131338,1,,03/10/2020,04/10/2020,,-1,4,FALSE,893,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-DES-3b1afdbd-1,STE-DES-3b1afdbd,CC(C)(C)CCc1ccnc(-c2cc(=O)[nH]c3ccccc23)c1C#N,,Stefano Piana Agostinetti,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecule was build based on previous non-covalent inhibitor. The 3-cyano pyridine moiety is an acceptor for the backbone hydrogen bonds from Glu 166 and Gly 143. The quinolone group is fitting in the P1 pocket, while the T-buthyl group inserts into the hydrophobic P2 pocket (see PDB file). The design was tested against docking, MD simulations and FEP. We experimentally measured an IC50 of 32 uM This compound has been synthesized and an IC50 of 32uM was measured against cleavage of a fluorogenic substrate. Removal of the T-butyl group results in an inactive compound (IC50 > 160 uM). This was our first shot at this scaffold and we believe that there is plenty of room for optimizing this scaffold by trying different substitutions for the Quinolone and T-buthyl groups. It may also be possible to add a further functional group at C5 on the pyridine ring, but this will probably complicate the synthesis. Solubility should be carefully taken into account in future designs as this molecule has a solubility of ~50 uM. We'll be happy to share raw experimental data or synthetic routes",,,,,,,,,,FALSE,FALSE,2.655453874,0.16514981,2,,03/10/2020,,,-1,4,FALSE,1,1,1100,184,184,FEP,11.14918919,10.35799189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-DES-31efaedb-1,STE-DES-31efaedb,Cn1c(=O)c(-c2cc[nH]c(=O)c2)cc2ccccc21,,Stefano PianaAgostinetti,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecule was designed based on non-covalent fragments and was an attempt to see if a quinolone or quinolone-like scaffold may be able tho fit in the active site and interact both with the Glu166 backbone and the P2 pocket (see attached PDB). The pyridine moiety is expected to insert in the P1 pocket. The design was tested by docking, MD and FEP. An IC50 of ~100 uM was measured for the two designs The compounds were synthesized and found to have an IC50 of ~100 uM against cleavage of a fluorogenic substrate. This scaffold may be improved by trying different substituents for the pyridone or different substituent on the quinolone nitrogen. Adding a methyl group at position 7 abolishes binding (IC50 > 160 uM). We'll be happy to provide experimental data and synthetic routes for these molecules",,,,,,,,,,FALSE,FALSE,2.264623302,0.085901484,1,,03/10/2020,,,-1,4,FALSE,2,2,809,138,138,FEP,11.05643371,11.09645026,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-DES-31efaedb-2,STE-DES-31efaedb,Cn1c2c(cc(-c3cc[nH]c(=O)c3)c1=O)CCCC2,,Stefano PianaAgostinetti,FALSE,FALSE,FALSE,FALSE,FALSE,"The molecule was designed based on non-covalent fragments and was an attempt to see if a quinolone or quinolone-like scaffold may be able tho fit in the active site and interact both with the Glu166 backbone and the P2 pocket (see attached PDB). The pyridine moiety is expected to insert in the P1 pocket. The design was tested by docking, MD and FEP. An IC50 of ~100 uM was measured for the two designs The compounds were synthesized and found to have an IC50 of ~100 uM against cleavage of a fluorogenic substrate. This scaffold may be improved by trying different substituents for the pyridone or different substituent on the quinolone nitrogen. Adding a methyl group at position 7 abolishes binding (IC50 > 160 uM). We'll be happy to provide experimental data and synthetic routes for these molecules",,,,,,,,,,FALSE,FALSE,2.658382277,0.1343601,1,,03/10/2020,,,-1,4,FALSE,2,2,809,138,138,FEP,11.05643371,11.09645026,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-WEI-acbd6416-1,NIR-WEI-acbd6416,C=C(C(=O)N1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Installing an electrophile on the scaffold of VLA-UCB-1dbca3b4-15, that according to (crude) modeling can reach the catalytic cysteine. The substituted acrylamide is extremely unreactive, but with nM reversible binding might still bind. The substituted enone should be sufficiently reactive.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.577714698,0.16035704,2,,03/10/2020,,,-1,4,FALSE,491,2,293,39,39,MANUAL_POSSIBLY,10.87619048,12.42825238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-WEI-acbd6416-2,NIR-WEI-acbd6416,C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,"Installing an electrophile on the scaffold of VLA-UCB-1dbca3b4-15, that according to (crude) modeling can reach the catalytic cysteine. The substituted acrylamide is extremely unreactive, but with nM reversible binding might still bind. The substituted enone should be sufficiently reactive.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.107867769,0.27119577,3,,03/10/2020,,,-1,4,FALSE,491,2,293,39,39,MANUAL_POSSIBLY,10.87619048,12.42825238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-WEI-75ed5c39-1,NIR-WEI-75ed5c39,C=C(C(=O)N(Cc1ccsc1)c1ccc(N(C)C)cc1)c1cncc2ccccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,An acrylamide version of PET-UNK-1901c25b-1 with 250nM IC50,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.714145052,0.16041146,2,,03/10/2020,,,-1,4,FALSE,491,1,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-64a710fa-1,ALP-POS-64a710fa,O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)Cc1cccs1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Design away the 1 4-dianiline by combining PET-UNK-1901c25b-1 and VLA-UCB-05e51b3f-14. All 1 step synthesis: (1) Z2241125877 + EN300-300934; (2) EN300-09817 + EN300-300934.,9.86,5.006123085,,P0016,P0016,,Isoquinoline,,,FALSE,FALSE,2.410292809,0,0,04/10/2020,04/10/2020,04/10/2020,02/12/2020,5,4,FALSE,893,2,175,20,20,MANUAL_POSSIBLY,3.0871261,17.06928006,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-64a710fa-2,ALP-POS-64a710fa,CN(C)CCCN(Cc1cccs1)C(=O)Cc1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Design away the 1 4-dianiline by combining PET-UNK-1901c25b-1 and VLA-UCB-05e51b3f-14. All 1 step synthesis: (1) Z2241125877 + EN300-300934; (2) EN300-09817 + EN300-300934.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.366699643,0,0,04/10/2020,04/10/2020,04/10/2020,28/10/2020,4,4,FALSE,893,2,175,20,20,MANUAL_POSSIBLY,3.0871261,17.06928006,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-13af2da5-2,FRA-DIA-13af2da5,CN(C)c1ccc([C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,Attaching the P1' group of (280nM) PET-UNK-1901c25b-1 (dimethylaniline?) to both (140nM) MAT-POS-b3e365b9-2 (stereochemistry fixed!) and (260nM) EDJ-MED-c314995a-1. Mainly so I can see how greasy they are - because each of the inspirations are super greasy No idea if they're easy to make. Access P1' pocket from quaternary carbon,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.193854724,0.28696957,2,,04/10/2020,,,-1,4,FALSE,18,2,669,266,266,MANUAL_POSSIBLY,90.41193548,30.32657419,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-00c5269a-1,CHO-MSK-00c5269a,Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,benzotriazoles that scored as the most promising in FEP.,2.33,5.632644079,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.106125493,0,0,05/10/2020,05/10/2020,04/10/2020,21/10/2020,4,4,FALSE,74,4,58,9,9,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-00c5269a-2,CHO-MSK-00c5269a,COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1,,John Chodera,TRUE,TRUE,TRUE,TRUE,TRUE,benzotriazoles that scored as the most promising in FEP.,1.14,5.943095149,,x12177,x12177,x12177,Benzotriazole,,3-aminopyridine-like,FALSE,FALSE,2.115389097,0,0,05/10/2020,05/10/2020,04/10/2020,21/10/2020,4,4,FALSE,74,4,58,9,9,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-00c5269a-4,CHO-MSK-00c5269a,O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,benzotriazoles that scored as the most promising in FEP.,3.7,5.431798276,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.327878952,0,0,05/10/2020,05/10/2020,04/10/2020,21/10/2020,4,4,FALSE,74,4,58,9,9,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-00c5269a-5,CHO-MSK-00c5269a,O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,benzotriazoles that scored as the most promising in FEP.,3.65,5.437707136,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.28187689,0,0,05/10/2020,05/10/2020,04/10/2020,21/10/2020,4,4,FALSE,74,4,58,9,9,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-91acba05-1,MIC-UNK-91acba05,O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,Various substitutions of chromane system - recycled from probably inactive aminotriazole compounds. analogs of the cyclic amide. Comparison to compounds already made with sulfone on the isoquinoline 6 position,0.208,6.681936665,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.900579307,0.2855857,2,05/10/2020,05/10/2020,14/02/2021,06/05/2021,6,4,FALSE,287,9,437,179,179,MANUAL_POSSIBLY,64.17726257,27.15814022,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-91acba05-2,MIC-UNK-91acba05,CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,Various substitutions of chromane system - recycled from probably inactive aminotriazole compounds. Analogues of MIC-UNK-91acba05-1 to improve solubility and potency.,0.335,6.474955193,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.881212186,0.28826326,2,05/10/2020,05/10/2020,25/06/2021,18/08/2021,7,4,FALSE,287,9,345,145,145,MANUAL_POSSIBLY,49.34257143,25.12985714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-91acba05-3,MIC-UNK-91acba05,O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,Various substitutions of chromane system - recycled from probably inactive aminotriazole compounds. O -> SO2 to improve solubility.,0.288,6.540607512,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.077546905,0.30806932,2,05/10/2020,05/10/2020,14/01/2021,17/03/2021,6,4,FALSE,287,9,275,111,111,MANUAL_POSSIBLY,38.30495495,24.07858649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-91acba05-6,MIC-UNK-91acba05,CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Michal K,FALSE,TRUE,TRUE,TRUE,TRUE,Various substitutions of chromane system - recycled from probably inactive aminotriazole compounds. Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,0.443,6.353596274,,P0033,P0033,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.816421615,0.2546641,1,05/10/2020,05/10/2020,01/12/2020,08/01/2021,5,4,FALSE,287,9,581,241,241,MANUAL_POSSIBLY,85.85,30.06159153,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-FRA-261eb2a6-1,GAB-FRA-261eb2a6,CN1CCN(C(=O)Cc2c[nH]c3ncccc23)[C@H](CCCNS(C)(=O)=O)C1,,Gabriel Brandt,FALSE,FALSE,FALSE,FALSE,FALSE,Combining Mpro-x0072 and Mpro-x1093. Gives a reasonable binding energy in AutoDock Vina,,,,,,,,,,FALSE,FALSE,3.118212231,0.24966887,1,,05/10/2020,,,-1,4,FALSE,1,1,89,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANU-FNM-72f8c13c-1,ANU-FNM-72f8c13c,O=C(CN1C=C(CC(=O)Nc2cncc3cnccc23)C=CC1)Nc1cccnc1,,Anuj Ghimirey,FALSE,FALSE,FALSE,FALSE,FALSE,autodock vina.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.05482718,0.5449832,,,05/10/2020,,,-1,4,FALSE,3,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NYW-FNM-b4202b0e-1,NYW-FNM-b4202b0e,O=Cc1cc2ccc(C3CNCCO3)cc2cc1C1CCOC1,,NYW FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Used autodock vina to find binding energies.,,,,,,,,,,FALSE,FALSE,3.616042053,0.47921985,5,,05/10/2020,,,-1,4,FALSE,3,1,46,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JPB-FNM-d51b4696-1,JPB-FNM-d51b4696,Cc1ccc(NC(=O)C(CCO)n2cc(S(C)(=O)=O)c3cc(C(=O)O)ccc32)cc1,,JPB FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock Vina.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.965741081,0.3187172,2,,05/10/2020,,,-1,4,FALSE,3,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANU-FNM-1b511076-1,ANU-FNM-1b511076,CC(O)S(=O)(=O)c1ccc2c(c1)-c1cnccc1C(CNC(=O)c1cncc3ncncc13)O2,,Anuj Ghimirey,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock vina.,,,,,,,,,,FALSE,FALSE,3.869602116,0.8609264,,,05/10/2020,,,-1,4,FALSE,3,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-FRA-b98848c1-1,JON-FRA-b98848c1,CN1CCN(C(=O)CC2(NC(=O)NC3CC3)CN=C3N=CC=CC32)C(CCNS(C)(=O)=O)C1,,Jonathan Liu,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock vina was used for docking,,,,,,,,,,FALSE,FALSE,4.57801809,1,,,05/10/2020,,,-1,4,FALSE,3,1,36,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YUE-FRA-7d798063-1,YUE-FRA-7d798063,Cc1ccncc1NC(=O)CCC1(N)c2cc(S(N)(=O)=O)ccc2CCC1CCN[SH](=O)=O,,Yue Ying,FALSE,FALSE,FALSE,FALSE,FALSE,By ligand docking with PyRosetta 4,,,,,,,,,,FALSE,FALSE,4.184562445,1,,,05/10/2020,,,-1,4,FALSE,1,1,36,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANU-FNM-5e3ebc82-1,ANU-FNM-5e3ebc82,COc1n[nH]cc1N1CC=CN(C2OC(Nc3cn[nH]c3)C(O)C2C(=O)O)C1=O,,Anuj Ghimirey,FALSE,FALSE,FALSE,FALSE,FALSE,autodock vina.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,5.021438961,1,,,05/10/2020,,,-1,4,FALSE,3,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IVS-FNM-4c9eb54d-1,IVS-FNM-4c9eb54d,COC(=O)N(CCC1CCc2ccncc2C1)C(CC(C#N)C(C)(C)Cc1ccc(Cl)cc1)C1CCCCC1,,IVS FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I built this structure trying to find a large molecule that fits closely in the grooves of the active site. I used autodock vina to get the binding energy,,,,,,,,,,FALSE,FALSE,4.221952018,0.7747197,,,05/10/2020,,,-1,4,FALSE,3,1,156,29,29,DOCKING,7.416666667,10.17016667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NYW-FNM-bfdbae68-1,NYW-FNM-bfdbae68,O=Cc1cc2c(ccc3c(C4C=NC=N4)cccc32)cc1C1CCOC1,,NYW FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Used autodock vina to find binding energies.,,,,,,,,,,FALSE,FALSE,3.973139439,0.87356365,,,05/10/2020,,,-1,4,FALSE,3,1,46,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GGM-FNM-12cd6902-1,GGM-FNM-12cd6902,O=C(C(Br)Br)C(Nc1ccccc1)C(O)c1ccc(Br)cc1,,GGM FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I used Autodock Vina,,,,,,,,,,FALSE,FALSE,3.126105372,0.33041304,2,,06/10/2020,,,-1,4,FALSE,3,3,22,4,4,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GGM-FNM-12cd6902-2,GGM-FNM-12cd6902,O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1,,GGM FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I used Autodock Vina,,,,,,,,,,FALSE,FALSE,3.103069218,1,,,06/10/2020,,,-1,4,FALSE,3,3,22,4,4,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GGM-FNM-12cd6902-3,GGM-FNM-12cd6902,C=Nc1cccc(OC(Br)(C(=O)C(=O)Br)C(O)(O)c2ccc(Br)cc2)c1,,GGM FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I used Autodock Vina,,,,,,,,,,FALSE,FALSE,3.82056333,1,,,06/10/2020,,,-1,4,FALSE,3,3,22,4,4,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JPB-FNM-2cb5abb6-1,JPB-FNM-2cb5abb6,NC(=O)C1CN(c2cc(CCO)cc3cc[nH]c23)CC(CS(=O)(=O)O)N1c1ccc(O)cc1,,JPB FNM,FALSE,FALSE,FALSE,FALSE,FALSE,AutoDocVina.,,,,,,,,,,FALSE,FALSE,3.890760274,0.8409012,,,06/10/2020,,,-1,4,FALSE,3,1,14,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IVS-FNM-fbbb64fc-1,IVS-FNM-fbbb64fc,COC(=O)N(CCC1CCc2cc(CN)ncc2C1C1C=CN=C1)C(CC(C#N)C(C)(C)Cc1ccc(N)cc1)C1CCCCC1,,IVS FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I built this structure trying to find a large molecule that fits closely in the grooves of the active site. I used autodock vina to get the binding energy,,,,,,,,,,FALSE,FALSE,5.126721653,1,,,06/10/2020,,,-1,4,FALSE,3,1,156,29,29,DOCKING,7.416666667,10.17016667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, IVS-FNM-f9a14d04-1,IVS-FNM-f9a14d04,COc1c(Cl)cccc1CCCC(=O)Nc1cncc2ccccc12,,IVS FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I tried to piece together a couple inhibitors that were already submitted. I used autodock vina to get the binding energy,,,,,,,,,,FALSE,FALSE,2.133632005,0.11353281,1,,06/10/2020,,,-1,4,FALSE,3,1,123,21,21,DOCKING,9.508181818,10.64164545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-FNM-65e6b97a-1,MAR-FNM-65e6b97a,O=c1cc(-c2cccc(CS)c2CC2=CCc3c(cc(O)c(O)c3O)O2)oc2cc(O)c(O)c(O)c12,,Maria Meriwether,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking with AutodockVina in Chimera. I noticed when docking 6M2N that the two rings fit well by Asn142 and Glu166 as well as by Thr25 and Ser46, so I added a second set of rings and the energy improved. The sulfur was added in attempt to for a disulfide bond with Met16",,,,,,,,,,FALSE,FALSE,3.66186634,0.88323706,,,06/10/2020,,,-1,4,FALSE,3,1,272,52,52,DOCKING,10.29714734,10.93344671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIL-FNM-e1865f24-1,LIL-FNM-e1865f24,O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1,,Liliane Watkins,FALSE,FALSE,FALSE,FALSE,FALSE,Used fragments and docked in AutoDock Vina.,,,,,,,,,,FALSE,FALSE,2.349480429,0.571804,,,06/10/2020,,,-1,4,FALSE,3,1,45,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-FNM-ae35b571-1,DAV-FNM-ae35b571,ClC1=CC(C(C=C2C=COC=C2)C2=CC=CC3CCOCC23)=CC2CNCC12,,David Smith,FALSE,FALSE,FALSE,FALSE,FALSE,autodock vina.,,,,,,,,,,FALSE,FALSE,5.594245143,1,,,06/10/2020,,,-1,4,FALSE,3,3,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-FNM-ae35b571-2,DAV-FNM-ae35b571,OC1CC2C=CC=C(C(CC3C=COC=C3)C3=CC4CNCC4C(Cl)=C3)C2CC1O,,David Smith,FALSE,FALSE,FALSE,FALSE,FALSE,autodock vina.,,,,,,,,,,FALSE,FALSE,5.809734439,1,,,06/10/2020,,,-1,4,FALSE,3,3,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-FNM-ae35b571-3,DAV-FNM-ae35b571,OC1CC2C=CC=C(C(C3=CC4CNCC4C(Cl)=C3)C(O)c3ccccc3)C2CC1O,,David Smith,FALSE,FALSE,FALSE,FALSE,FALSE,autodock vina.,,,,,,,,,,FALSE,FALSE,5.126506037,1,,,06/10/2020,,,-1,4,FALSE,3,3,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JRB-FNM-8ca0ef48-1,JRB-FNM-8ca0ef48,CC(=O)C1=C(O)C2=C(CNC3CCCC(O)C3)C(CC3C=Nc4ccc(C(N)=O)cc43)=CC2C(CSO)=C1,,JRB FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Used Autodock Vina to dock and find binding energy,,,,,,,,,,FALSE,FALSE,5.14471557,1,,,06/10/2020,,,-1,4,FALSE,3,1,52,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JPB-FNM-6f110b99-1,JPB-FNM-6f110b99,CC(=O)NCc1c[nH]c2c(CCS(C)(=O)=O)cc(C(=O)Nc3ccncc3C)cc12,,JPB FNM,FALSE,FALSE,FALSE,FALSE,FALSE,AutoDoc Vina.,,,,,,,,,,FALSE,FALSE,2.691342059,0.38440338,4,,06/10/2020,,,-1,4,FALSE,3,1,15,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TJS-FNM-7071dcd1-1,TJS-FNM-7071dcd1,OC(NC1CCOCC1)NC1CCCNC1,,TJS FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock Vina.,,,,,,,,,,FALSE,FALSE,3.684688871,0.5716912,,,06/10/2020,,,-1,4,FALSE,3,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIL-FNM-c6f69784-1,LIL-FNM-c6f69784,O=P(O)(O)Oc1ccc(CC(O)c2ncc3ccccc3n2)cc1,,Liliane Watkins,FALSE,FALSE,FALSE,FALSE,FALSE,Used fragments to dock in AutoDock Vina (via Chimera).,,,,,,,,,,FALSE,FALSE,2.903530671,0.34438708,3,,06/10/2020,,,-1,4,FALSE,3,1,56,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TJS-FNM-87ae0f72-1,TJS-FNM-87ae0f72,CCNC1NCCCC1N(CNS(C)(O)O)C(O)NC1CCOCC1,,TJS FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock Vina.,,,,,,,,,,FALSE,FALSE,4.736202433,0.94631946,,,06/10/2020,,,-1,4,FALSE,3,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TJS-FNM-1e2be827-1,TJS-FNM-1e2be827,CCNC1NCCCC1N(CNS(C)(O)O)C(O)N(CN(C)C(O)NC1CC1)C1CCOCC1,,TJS FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock Vina.,,,,,,,,,,FALSE,FALSE,5.216659527,1,,,06/10/2020,,,-1,4,FALSE,3,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-FRA-14bedea0-1,JON-FRA-14bedea0,CC(=O)S(=O)(=O)NCCC1CN(CNC(C)Oc2ccc(C)cc2)CC2(CCC=N2)N1C(=O)CC1(NC(=O)NC2CC2)CN=C2N=CC=CC21,,Jonathan Liu,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock vina was used for docking,,,,,,,,,,FALSE,FALSE,6.114649376,1,,,06/10/2020,,,-1,4,FALSE,3,1,36,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NYW-FNM-5d3bc4bf-1,NYW-FNM-5d3bc4bf,O=CC1=CC2=CC(C3CNCCO3)=CC2=C1C1CCOC1,,NYW FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Used autodock vina to find binding energies.,,,,,,,,,,FALSE,FALSE,4.54109712,0.8309757,,,06/10/2020,,,-1,4,FALSE,3,1,46,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LIL-FNM-97d58b1d-1,LIL-FNM-97d58b1d,NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1,,Liliane Watkins,FALSE,FALSE,FALSE,FALSE,FALSE,Used fragments in AutoDock Vina (via Chimera).,,,,,,,,,,FALSE,FALSE,2.603070384,0.2396892,2,,06/10/2020,,,-1,4,FALSE,3,1,48,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-FNM-eeddf01d-1,MAR-FNM-eeddf01d,CC(N)C(N)CC(CC(O)C(C)O)C(CC1NC(=O)C(F)C(O)N1)NC(=O)N1C(=O)NC(=O)C(F)C1C(N)=O,,Maria Meriwether,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking with AutodockVina in Chimera. Added more rings to 7BUY and found similar interactions formed in other parts of active site (one near Ser46, one near Met40). Added chain with amines to fit into the pocket by Leu141",,,,,,,,,,FALSE,FALSE,5.872852243,1,,,06/10/2020,,,-1,4,FALSE,3,1,223,38,38,DOCKING,9.083593074,10.59864719,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JRB-FNM-036b040c-1,JRB-FNM-036b040c,CC(=O)C1=CC2=C(CNC3CC(O)CC(CC4N=Cc5ccccc54)C3)C(CC3C=Nc4ccc(C(N)=O)cc43)=CC2C(CSO)=C1,,JRB FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Used Autodock Vina to dock and find binding energy,,,,,,,,,,FALSE,FALSE,5.664793318,1,,,06/10/2020,,,-1,4,FALSE,3,1,52,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-FRA-f64f0c2d-1,JON-FRA-f64f0c2d,CC(=O)S(=O)(=O)NCCC1CN(CNC(C)Oc2ccc(C)cc2)CC2(CC(CCNS(N)(=O)=O)C=N2)N1C(=O)CC1(NC(=O)NC2CC2)CN=C2N=CC=CC21,,Jonathan Liu,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock vina was used for docking,,,,,,,,,,FALSE,FALSE,6.430628983,1,,,06/10/2020,,,-1,4,FALSE,3,1,36,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAL-FNM-0d3e14c0-1,JAL-FNM-0d3e14c0,CS1(=O)=CCC=C1CN(C(N)=O)c1ccccc1,,Jalayna Antoine,FALSE,FALSE,FALSE,FALSE,FALSE,Auto dock vina.,,,,,,,,,,FALSE,FALSE,3.891650805,0.3253228,3,,06/10/2020,,,-1,4,FALSE,3,1,17,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JRB-FNM-72a26ad7-1,JRB-FNM-72a26ad7,CC(=O)C1=CC2=C(CN(CC3C=CC=C3)C3CC(O)CC(CC4N=Cc5ccccc54)C3)C(CC3C=Nc4ccc(C(N)=O)cc43)=CC2C(CSO)=C1CCc1ccccc1,,JRB FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Used Autodock Vina to dock and find binding energies,,,,,,,,,,FALSE,FALSE,5.974700043,1,,,06/10/2020,,,-1,4,FALSE,3,1,54,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DYL-FNM-ab14920c-1,DYL-FNM-ab14920c,CO[C@@](N)(CCc1cc(Cl)cc(Cl)c1)CC[C@H](/C=C/C(=O)N[C@H](c1cnco1)C(CO)CO)[C@H](C(=O)O)c1c[nH]c(C)c1,,Dylan Brandt,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye by looking at the active site of the molecule, designed with the goal of acting as covalent inhibitor following Michael addition by Cys145. Binding activity measured using AutoDock Vina.",,,,,,,,,,FALSE,FALSE,5.120720482,1,,,07/10/2020,,,-1,4,FALSE,3,3,214,33,33,DOCKING,10.75761905,11.43345238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DYL-FNM-ab14920c-2,DYL-FNM-ab14920c,O=C(O)C[C@H](CCc1cc(Cl)cc(Cl)c1)CC[C@H](/C=C/C(=O)N[C@H](c1cnc[nH]1)C(CO)CO)[C@H](C(=O)O)c1c[nH]c(Cl)n1,,Dylan Brandt,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye by looking at the active site of the molecule, designed with the goal of acting as covalent inhibitor following Michael addition by Cys145. Binding activity measured using AutoDock Vina.",,,,,,,,,,FALSE,FALSE,4.966751345,1,,,07/10/2020,,,-1,4,FALSE,3,3,214,33,33,DOCKING,10.75761905,11.43345238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DYL-FNM-ab14920c-3,DYL-FNM-ab14920c,Cc1nc([C@@H](C(=O)O)[C@@H](/C=C/C(=O)N[C@H](c2cnc[nH]2)C(CO)CO)CC[C@@H](CCc2cc(Cl)cc(Cl)c2)CC(=O)O)c[nH]1,,Dylan Brandt,FALSE,FALSE,FALSE,FALSE,FALSE,"Compounds designed by eye by looking at the active site of the molecule, designed with the goal of acting as covalent inhibitor following Michael addition by Cys145. Binding activity measured using AutoDock Vina.",,,,,,,,,,FALSE,FALSE,4.94409132,1,,,07/10/2020,,,-1,4,FALSE,3,3,214,33,33,DOCKING,10.75761905,11.43345238,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-FNM-4d8a3cc1-1,MAR-FNM-4d8a3cc1,NC(S)C(N)CCc1cccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)c1CC1=CCc2c(cc(O)c(O)c2O)O1,,Maria Meriwether,FALSE,FALSE,FALSE,FALSE,FALSE,Docking with AutodockVina in Chimera,,,,,,,,,,FALSE,FALSE,4.544597312,1,,,07/10/2020,,,-1,4,FALSE,3,1,38,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-FNM-699002a3-1,MAD-FNM-699002a3,CCOC(=O)/C=C/C(CC1CCNC1=O)OCC(CC(=O)CC(CN)NCc1coc(C)c1)c1c[nH]cn1,,Madeline Quinn,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock vina was used to determine binding affinity,,,,,,,,,,FALSE,FALSE,4.995500845,0.7585348,7,,07/10/2020,,,-1,4,FALSE,3,1,54,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-FNM-828af174-1,MAD-FNM-828af174,CC(=O)NCCc1coc2c(CC(=O)Nc3cccnc3)c(CC3CCC(=O)CC3)ccc12,,Madeline Quinn,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock vina was used to determine binding affinity. Structure mainly composed of fragments from Diamond Light Source,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.823797321,0.43953162,5,,07/10/2020,,,-1,4,FALSE,3,1,120,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PHF-FNM-1b4974f8-1,PHF-FNM-1b4974f8,NC1CCC(CC(C2CNCCS2)N2CC(O)CC(S(N)(=O)=O)C2)CC1,,PHF FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I used autodock vina to dock this inhibitor.,,,,,,,,,,FALSE,FALSE,4.711339906,0.47257894,3,,07/10/2020,,,-1,4,FALSE,3,1,46,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAD-FNM-74857450-1,MAD-FNM-74857450,CCNc1cccc(CC(=O)Nc2cccnc2)c1CCNS(C)(=O)=O,,Madeline Quinn,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock vina was used to determine binding affinity. Structure mainly composed of fragments from Diamond Light Source,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.421155517,0.22399461,2,,07/10/2020,,,-1,4,FALSE,3,1,120,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PHF-FNM-79a7bda0-1,PHF-FNM-79a7bda0,NC1CCC(CC(CCS(N)(=O)=O)N2CC(O)CC(S(N)(=O)=O)C2)CC1,,PHF FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I used autodock vina to dock this inhibitor.,,,,,,,,,,FALSE,FALSE,4.263592774,0.45196953,3,,07/10/2020,,,-1,4,FALSE,3,1,46,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAL-FNM-6aee6781-1,JAL-FNM-6aee6781,CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O,,Jalayna Antoine,FALSE,FALSE,FALSE,FALSE,FALSE,AUTO DOCK VINA.,,,,,,,,,,FALSE,FALSE,3.564544265,0.37884414,3,,07/10/2020,,,-1,4,FALSE,3,1,17,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEW-UNK-0d9f198e-1,KEW-UNK-0d9f198e,O=C(COCc1cccc2c1NCC2)c1ccccc1,,Kewei Ye,FALSE,FALSE,FALSE,FALSE,FALSE,Use Autodock to do it.,,,,,,,,,,FALSE,FALSE,2.20823105,0.087821916,1,,07/10/2020,,,-1,4,FALSE,3,1,24,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAL-FNM-d23a1651-1,JAL-FNM-d23a1651,CC(=O)CNCC1(CC2=CCNC=C2NC(N)=O)CS1,,Jalayna Antoine,FALSE,FALSE,FALSE,FALSE,FALSE,auto dock vina was used to determine the binding energy.,,,,,,,,,,FALSE,FALSE,4.501045719,0.5248854,4,,07/10/2020,,,-1,4,FALSE,3,1,58,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PHF-FNM-8b7e5cf2-1,PHF-FNM-8b7e5cf2,NC1CCC(COCC(C2CNCCS2)N2CC(F)CC(CS(N)(=O)=O)C2)CC1,,PHF FNM,FALSE,FALSE,FALSE,FALSE,FALSE,I used autodock vina to dock this inhibitor,,,,,,,,,,FALSE,FALSE,4.747323952,0.55823386,4,,07/10/2020,,,-1,4,FALSE,3,1,45,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEW-UNK-a6a4efcf-1,KEW-UNK-a6a4efcf,COc1ccc(C(=O)OCC(CCc2ccc(C)cc2)c2cccc3c2CC(=O)C3)cc1,,Kewei Ye,FALSE,FALSE,FALSE,FALSE,FALSE,Using Autodock.,,,,,,,,,,FALSE,FALSE,2.928313476,0.31951672,3,,07/10/2020,,,-1,4,FALSE,3,1,17,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEW-UNK-86506a63-1,KEW-UNK-86506a63,COc1cc(C(COC(C)c2cccc(O)c2)c2ccc3c(c2)CCC3)ccc1C,,Kewei Ye,FALSE,FALSE,FALSE,FALSE,FALSE,Using Autodock.,,,,,,,,,,FALSE,FALSE,3.170377881,0.39887217,3,,07/10/2020,,,-1,4,FALSE,3,1,17,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-FNM-52fd7fdf-1,PRA-FNM-52fd7fdf,N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(=O)c1cccnc1)c1cccnc1,,Pratiksha Mishra,FALSE,FALSE,FALSE,FALSE,FALSE,AutoDock.,,,,,,,,,,FALSE,FALSE,3.123606775,0.3280662,2,,07/10/2020,,,-1,4,FALSE,3,1,11,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-FNM-00b4ace8-1,PRA-FNM-00b4ace8,N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(c1cccnc1)C1CCOCC1)c1cccnc1,,Pratiksha Mishra,FALSE,FALSE,FALSE,FALSE,FALSE,AutoDock.,,,,,,,,,,FALSE,FALSE,3.712479726,0.40463498,2,,07/10/2020,,,-1,4,FALSE,3,1,11,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANG-FNM-f7a22fbe-1,ANG-FNM-f7a22fbe,Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OC(=O)c2ccc(N)cc2)C[C@@H]2NCNC2=O)C(C)O)no1,,Angelica Camilo,FALSE,FALSE,FALSE,FALSE,FALSE,Utilized Vina Autodock through Chimera to bind it. Delta g of binding was –6. 9 kcal/mol.,,,,,,,,,,FALSE,FALSE,4.770186964,1,,,07/10/2020,,,-1,4,FALSE,3,1,90,17,17,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-FNM-be0c61ee-1,HAN-FNM-be0c61ee,C=C(Cc1cccc(C(=O)Cc2cc(Cl)cc(CNCC(F)(F)F)c2)n1)Nc1cnccc1C,,Hannah Salvucci,FALSE,FALSE,FALSE,FALSE,FALSE,Used Autodock Vina.,,,,,,,,,,FALSE,FALSE,2.996939959,0.37802967,5,,07/10/2020,,,-1,4,FALSE,3,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-FNM-eeb9c1b3-1,HAN-FNM-eeb9c1b3,COC1=CN(CCCc2ccccc2C)C=NC1,,Hannah Salvucci,FALSE,FALSE,FALSE,FALSE,FALSE,used Autodock vina.,,,,,,,,,,FALSE,FALSE,2.987400041,0.66429234,,,07/10/2020,,,-1,4,FALSE,3,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HAN-FNM-e3bd6a07-1,HAN-FNM-e3bd6a07,C=C(Cc1cccc(CCC2CCCCC2=O)c1)NC(=C)c1cccc2cc(Cl)ccc12,,Hannah Salvucci,FALSE,FALSE,FALSE,FALSE,FALSE,used Autodock vina.,,,,,,,,,,FALSE,FALSE,3.230866987,0.5038764,4,,07/10/2020,,,-1,4,FALSE,3,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANG-FNM-4baa7e20-1,ANG-FNM-4baa7e20,N#Cc1cc(O)cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)c1,,Angelica Camilo,FALSE,FALSE,FALSE,FALSE,FALSE,Used Vina Auto Dock to obtain a binding free energy change of -7. 1 kcal/mol.,,,,,,,,,,FALSE,FALSE,2.162130982,0.22250384,2,,07/10/2020,,,-1,4,FALSE,3,1,78,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-FNM-579d1514-1,PRA-FNM-579d1514,Cc1cc(C(=O)N[C@@H](C#N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C\C(=O)OCc2ccncc2)C[C@@H]2CCNC2=O)C(C)C)no1,,Pratiksha Mishra,FALSE,FALSE,FALSE,FALSE,FALSE,AutoDock.,,,,,,,,,,FALSE,FALSE,4.650209814,0.5638395,5,,07/10/2020,,,-1,4,FALSE,3,1,11,1,1,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANG-FNM-a90d6b06-1,ANG-FNM-a90d6b06,Nc1cc(C(OCc2cc(O)cc(CO)c2)=[SH]2=CN=CN=C2)ccc1S(N)(=O)=O,,Angelica Camilo,FALSE,FALSE,FALSE,FALSE,FALSE,Used Vina Autodock to obtain a binding free energy change of -7. 9.,,,,,,,,,,FALSE,FALSE,4.285903035,0.6065762,,,07/10/2020,,,-1,4,FALSE,3,1,68,13,13,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DOM-UNK-a98196c8-1,DOM-UNK-a98196c8,NC(=O)c1nc(F)c[nH]c1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Favipiravir is an antiviral.,,,,,,,,,,FALSE,FALSE,2.897472485,0,0,,07/10/2020,,,-1,4,FALSE,1878,1,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FNM-UNK-09aa97f7-1,FNM-UNK-09aa97f7,COC(=O)CC(CC(O)c1ccc(N)c(C(CCC(=O)O)C(N)C(CCCc2ccccc2)C(N)=O)c1)C(=O)OC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock Vina.,,,,,,,,,,FALSE,FALSE,4.275110473,0.93524384,,,07/10/2020,,,-1,4,FALSE,1878,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MDW-FNM-9af99d49-1,MDW-FNM-9af99d49,COC(=O)CCC(N)c1ccc(N)c(C(CCC(=O)O)C(N)CC(N)=O)c1,,MDW FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock Vina.,,,,,,,,,,FALSE,FALSE,3.763620565,0.8017609,,,08/10/2020,,,-1,4,FALSE,2,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MDW-FNM-a7fbf093-1,MDW-FNM-a7fbf093,COC(=O)C(CC(=O)Oc1ccccc1)CC(O)c1cc(C(CCC(=O)O)C(N)C(CCCc2ccccc2)C(N)=O)c(N)cc1CCc1ccccc1,,MDW FNM,FALSE,FALSE,FALSE,FALSE,FALSE,Autodock Vina.,,,,,,,,,,FALSE,FALSE,4.536404723,0.9540031,,,08/10/2020,,,-1,4,FALSE,2,1,16,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHL-FNM-5b866f78-1,CHL-FNM-5b866f78,C[C@@H]1CCC2CO[C@@](O)(CC(CC3C=CN=C3)C3=NC4N=CN=C4C=C3)C[C@@]21C,,Chloe Holod,FALSE,FALSE,FALSE,FALSE,FALSE,Docked using AutoDock Vina with a binding energy of -8. 0 kJ/mol,,,,,,,,,,FALSE,FALSE,6.1175582,1,,,08/10/2020,,,-1,4,FALSE,2,1,65,13,13,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHL-FNM-edb70837-1,CHL-FNM-edb70837,CC(C)(O)c1ccc(CNC(=O)C2COC3CCCC(N)C3C2)cc1,,Chloe Holod,FALSE,FALSE,FALSE,FALSE,FALSE,Docked using AutoDock Vina with a binding energy of -7. 9 kJ/mol,,,,,,,,,,FALSE,FALSE,3.771681352,0.80426764,,,08/10/2020,,,-1,4,FALSE,2,1,65,13,13,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-1,DAR-DIA-5d6f1b43,O=c1c(-c2cccc(Cl)c2)cccn1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.20693632,0.12876058,1,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-2,DAR-DIA-5d6f1b43,O=c1c(-c2cncc3ccccc23)cccn1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.165035881,0.13008358,1,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-3,DAR-DIA-5d6f1b43,Cc1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.370139698,0.16022012,2,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-4,DAR-DIA-5d6f1b43,O=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)ccn1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.519413192,0.16038376,2,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-5,DAR-DIA-5d6f1b43,O=c1c(-c2cccc(Cl)c2)c(Cl)ccn1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.408257005,0.16050184,2,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-6,DAR-DIA-5d6f1b43,O=c1c(-c2cccc(Cl)c2)c(CN2CCNCC2)ccn1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.642391616,0.24042803,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-7,DAR-DIA-5d6f1b43,CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.573240651,0.24025941,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-8,DAR-DIA-5d6f1b43,Cc1ncn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.417251236,0.16023499,2,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-9,DAR-DIA-5d6f1b43,Cc1ncc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.319445467,0.16015221,2,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-10,DAR-DIA-5d6f1b43,O=C1N(c2cncc3ccccc23)CCC2(CCCCC2)N1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.12564202,0.24615578,2,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-11,DAR-DIA-5d6f1b43,CC(C)(C)c1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.506147175,0.2403894,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-12,DAR-DIA-5d6f1b43,O=C1N(c2cccc(Cl)c2)CC2(CCCCC2)CN1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.078890888,0.25839207,2,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-13,DAR-DIA-5d6f1b43,O=c1c(-c2cccc(Cl)c2)c(CN2CCOCC2)ccn1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.564052816,0.24041045,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-14,DAR-DIA-5d6f1b43,Cc1c(-c2ccccc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.300799088,0.2405205,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-15,DAR-DIA-5d6f1b43,Cc1c(-c2ccncc2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.449234473,0.24039622,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-16,DAR-DIA-5d6f1b43,Cc1ccccc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.384667428,0.240634,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-17,DAR-DIA-5d6f1b43,Cc1c(N2CCN(C)CC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.531805388,0.24053568,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-18,DAR-DIA-5d6f1b43,CN1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.498679088,0.24020615,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-19,DAR-DIA-5d6f1b43,CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2C)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.570699253,0.24110952,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-20,DAR-DIA-5d6f1b43,CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.536735944,0.24083696,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-21,DAR-DIA-5d6f1b43,Cc1c(C2CCCCC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.506914473,0.24056384,3,,08/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-22,DAR-DIA-5d6f1b43,O=c1c(-c2cncc3ccccc23)cc(C2CCCCC2)cn1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.477110571,0.240605,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-23,DAR-DIA-5d6f1b43,Cc1cc(C)n(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.573949166,0.24047722,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-24,DAR-DIA-5d6f1b43,Cc1cc(C)n(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.699275859,0.24077521,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-25,DAR-DIA-5d6f1b43,Cc1nn(C)cc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.738439173,0.2404609,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-26,DAR-DIA-5d6f1b43,Cc1nn(C)cc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.606829892,0.24028382,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-27,DAR-DIA-5d6f1b43,CNc1nccc(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.743122341,0.2757307,4,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-28,DAR-DIA-5d6f1b43,CNc1nccc(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.60719946,0.24133499,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-29,DAR-DIA-5d6f1b43,Cc1c(-c2ccnc(NC3CC3)n2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.76875976,0.27505997,4,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-30,DAR-DIA-5d6f1b43,O=c1c(-c2cncc3ccccc23)cc(-c2ccnc(NC3CC3)n2)cn1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.637989484,0.24386066,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-31,DAR-DIA-5d6f1b43,Cc1ccccc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.478214752,0.24041767,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-32,DAR-DIA-5d6f1b43,Cc1c(-c2ccccc2Cl)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.491838164,0.24048027,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5d6f1b43-33,DAR-DIA-5d6f1b43,Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Use of pyridones and cyclic ureas and analogues to provide suitable vector for accessing P1' pocket,,,,,,,,,,FALSE,FALSE,2.526140627,0.24027401,3,,09/10/2020,,,-1,4,FALSE,837,33,101,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-c954e7ad-1,LOR-NOR-c954e7ad,Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submissions: LOR-NEU-c8f11034 and LOR-NOR-30067bb9. The suggested compounds are commercially available from Enamine and have been ordered for testing Z229837880=NEU-0006911=AA-001 Z56793418=NEU-0006912=AA-001 Z330905748=NEU-0006913=AA-001 Z111504232=NEU-0006914=AA-001 Z324552784=NEU-0006915=AA-001 Z352251436=NEU-0006916=AA-001",,,,,,,,,Isatins,FALSE,FALSE,2.280669843,0,0,,09/10/2020,,13/10/2020,4,4,FALSE,34,6,414,49,49,MANUAL_POSSIBLY,10.398125,16.32604375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-c954e7ad-2,LOR-NOR-c954e7ad,CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submissions: LOR-NEU-c8f11034 and LOR-NOR-30067bb9. The suggested compounds are commercially available from Enamine and have been ordered for testing Z229837880=NEU-0006911=AA-001 Z56793418=NEU-0006912=AA-001 Z330905748=NEU-0006913=AA-001 Z111504232=NEU-0006914=AA-001 Z324552784=NEU-0006915=AA-001 Z352251436=NEU-0006916=AA-001",,,,,,,,,Isatins,FALSE,FALSE,2.245332803,0,0,,09/10/2020,,13/10/2020,4,4,FALSE,34,6,414,49,49,MANUAL_POSSIBLY,10.398125,16.32604375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-c954e7ad-3,LOR-NOR-c954e7ad,CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submissions: LOR-NEU-c8f11034 and LOR-NOR-30067bb9. The suggested compounds are commercially available from Enamine and have been ordered for testing Z229837880=NEU-0006911=AA-001 Z56793418=NEU-0006912=AA-001 Z330905748=NEU-0006913=AA-001 Z111504232=NEU-0006914=AA-001 Z324552784=NEU-0006915=AA-001 Z352251436=NEU-0006916=AA-001",,,,,,,,,Isatins,FALSE,FALSE,2.110690997,0,0,,09/10/2020,,13/10/2020,4,4,FALSE,34,6,414,49,49,MANUAL_POSSIBLY,10.398125,16.32604375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-c954e7ad-4,LOR-NOR-c954e7ad,CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,TRUE,"These compounds have been chosen to further explore the SAR around our previous submissions: LOR-NEU-c8f11034 and LOR-NOR-30067bb9. The suggested compounds are commercially available from Enamine and have been ordered for testing Z229837880=NEU-0006911=AA-001 Z56793418=NEU-0006912=AA-001 Z330905748=NEU-0006913=AA-001 Z111504232=NEU-0006914=AA-001 Z324552784=NEU-0006915=AA-001 Z352251436=NEU-0006916=AA-001",,,,x12010,x12010,,Isatin,,Isatins,FALSE,FALSE,2.036168589,0,0,,09/10/2020,,13/10/2020,4,4,FALSE,34,6,414,49,49,MANUAL_POSSIBLY,10.398125,16.32604375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-c954e7ad-5,LOR-NOR-c954e7ad,O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submissions: LOR-NEU-c8f11034 and LOR-NOR-30067bb9. The suggested compounds are commercially available from Enamine and have been ordered for testing Z229837880=NEU-0006911=AA-001 Z56793418=NEU-0006912=AA-001 Z330905748=NEU-0006913=AA-001 Z111504232=NEU-0006914=AA-001 Z324552784=NEU-0006915=AA-001 Z352251436=NEU-0006916=AA-001",,,,,,,,,Isatins,FALSE,FALSE,2.135068311,0.029014299,0,,09/10/2020,,13/10/2020,4,4,FALSE,34,6,414,49,49,MANUAL_POSSIBLY,10.398125,16.32604375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LOR-NOR-c954e7ad-6,LOR-NOR-c954e7ad,O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21,,Lori Ferrins,FALSE,TRUE,TRUE,TRUE,FALSE,"These compounds have been chosen to further explore the SAR around our previous submissions: LOR-NEU-c8f11034 and LOR-NOR-30067bb9. The suggested compounds are commercially available from Enamine and have been ordered for testing Z229837880=NEU-0006911=AA-001 Z56793418=NEU-0006912=AA-001 Z330905748=NEU-0006913=AA-001 Z111504232=NEU-0006914=AA-001 Z324552784=NEU-0006915=AA-001 Z352251436=NEU-0006916=AA-001",,,,,,,,,Isatins,FALSE,FALSE,1.893842317,0,0,,09/10/2020,,13/10/2020,4,4,FALSE,34,6,414,49,49,MANUAL_POSSIBLY,10.398125,16.32604375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ecb6237-1,PET-UNK-5ecb6237,N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Target catalytic cysteine with nitrile warhead. This substituent on the amide nitrogen is less likely than sp3 C to 'flip' the cis/trans preference of the amide although some movement of the protein will be necessary in order to form the covalent bond I would anticipate that ADA-UCB-6c2cb422-1 could be substituted directly with a nitrile (e. g. with cyanogen bromide),,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.535490123,0.17024304,1,,10/10/2020,,,-1,4,FALSE,620,1,369,60,60,MANUAL_POSSIBLY,14.95848485,13.32781602,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e8933450-1,PET-UNK-e8933450,O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Transform two sp3 carbons of PET-UNK-abc197b8-1 to sp2 carbon. These two designs are likely to be less potent than starting point but may be more synthetically and they also lack the chiral center. The amide NH can be used as a vector for further elaboration,,,,,,,,,,FALSE,FALSE,2.419674313,0.084949784,1,,10/10/2020,,,-1,4,FALSE,620,2,260,45,45,MANUAL_POSSIBLY,10.40090909,10.63993182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e8933450-2,PET-UNK-e8933450,O=c1[nH]cc(-c2ccccc2)c(=O)n1-c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Transform two sp3 carbons of PET-UNK-abc197b8-1 to sp2 carbon. These two designs are likely to be less potent than starting point but may be more synthetically and they also lack the chiral center. The amide NH can be used as a vector for further elaboration,,,,,,,,,,FALSE,FALSE,2.308282255,0.084652826,1,,10/10/2020,,,-1,4,FALSE,620,2,260,45,45,MANUAL_POSSIBLY,10.40090909,10.63993182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-53907a1c-1,MAT-POS-53907a1c,COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds that were encountered as regioisomers, intermediates, or potential analogues in synthetic efforts",,,,,,,,,,FALSE,FALSE,2.262939734,0,0,,10/10/2020,,28/10/2020,4,4,FALSE,862,3,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-53907a1c-2,MAT-POS-53907a1c,Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC(C)C)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds that were encountered as regioisomers, intermediates, or potential analogues in synthetic efforts",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.58508634,0,0,,10/10/2020,,21/10/2020,4,4,FALSE,862,3,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-53907a1c-3,MAT-POS-53907a1c,O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Nc3cncc4ccccc34)c2)N1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds that were encountered as regioisomers, intermediates, or potential analogues in synthetic efforts",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.351144476,0,0,,10/10/2020,,09/12/2020,5,4,FALSE,862,3,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-0c8fa4a7-1,MAT-POS-0c8fa4a7,O=C(Nc1cncc2ccccc12)C1=CCCc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Regioisomers and other isolatable side products from synthetic efforts on related targets.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.442805551,0,0,,10/10/2020,,21/10/2020,4,4,FALSE,862,4,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-0c8fa4a7-2,MAT-POS-0c8fa4a7,COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Regioisomers and other isolatable side products from synthetic efforts on related targets.,,,,,,,,,,FALSE,FALSE,2.248959585,0,0,,10/10/2020,,13/10/2020,4,4,FALSE,862,4,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-0c8fa4a7-3,MAT-POS-0c8fa4a7,Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Regioisomers and other isolatable side products from synthetic efforts on related targets.,,,,,,,,,,FALSE,FALSE,2.161429156,0,0,,10/10/2020,,28/10/2020,4,4,FALSE,862,4,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-0c8fa4a7-4,MAT-POS-0c8fa4a7,Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cccc(F)c12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Regioisomers and other isolatable side products from synthetic efforts on related targets.,,,,,,,,,,FALSE,FALSE,2.36510907,0,0,,10/10/2020,,28/10/2020,4,4,FALSE,862,4,92,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-df8f33bc-1,PAU-WEI-df8f33bc,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,MAT-POS-f2460aef-1 most likely identified the potent Ugi enantiomer (non-covalent). Overlap of x3113 (typical Ugi structure) and x11498 shows possibility to extend aldehyde section of the Ugi product towards an isoquinoninyl system. Also added a simple methyl variant to test for a simple conformational lock effect Further increases cLogP,,,,,,,,,Ugi,FALSE,FALSE,3.112499376,0.18993947,1,,10/10/2020,,,-1,4,FALSE,24,2,341,48,48,MANUAL_POSSIBLY,15.43085561,13.76494563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-df8f33bc-2,PAU-WEI-df8f33bc,Cc1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,MAT-POS-f2460aef-1 most likely identified the potent Ugi enantiomer (non-covalent). Overlap of x3113 (typical Ugi structure) and x11498 shows possibility to extend aldehyde section of the Ugi product towards an isoquinoninyl system. Also added a simple methyl variant to test for a simple conformational lock effect Further increases cLogP,,,,,,,,,Ugi,FALSE,FALSE,3.062907765,0.3339829,3,,10/10/2020,,,-1,4,FALSE,24,2,341,48,48,MANUAL_POSSIBLY,15.43085561,13.76494563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-5b8d5051-1,PAU-WEI-5b8d5051,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1,,Paul Gehrtz,FALSE,TRUE,TRUE,TRUE,FALSE,"Racemic Ugi products, either with furanoyl or acryloyl attachment are nearly equipotent in the fluorescence assay (LON-WEI-2e27a2e5-1, LON-WEI-adc59df6-47). After id'ing the better enantiomer (MAT-POS-f2460aef-1), it would be interesting to see how potent electrophlic versions are. Given the high reactivity of the cat. MPro cysteine, I included a butynamide warhead too",,,,,,,,,Ugi,FALSE,FALSE,2.956457443,0,0,,10/10/2020,,17/02/2021,5,4,FALSE,24,2,376,51,51,MANUAL_POSSIBLY,12.70857456,13.10754386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-5b8d5051-2,PAU-WEI-5b8d5051,CC#CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,"Racemic Ugi products, either with furanoyl or acryloyl attachment are nearly equipotent in the fluorescence assay (LON-WEI-2e27a2e5-1, LON-WEI-adc59df6-47). After id'ing the better enantiomer (MAT-POS-f2460aef-1), it would be interesting to see how potent electrophlic versions are. Given the high reactivity of the cat. MPro cysteine, I included a butynamide warhead too",,,,,,,,,Ugi,FALSE,FALSE,3.106215093,0.16588622,1,,10/10/2020,,,-1,4,FALSE,24,2,376,51,51,MANUAL_POSSIBLY,12.70857456,13.10754386,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-ca14c437-1,PAU-WEI-ca14c437,C#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,"More potent Ugi enantiomer: MAT-POS-f2460aef-1. To reach the Aryl-chloride in MAT-POS-b3e365b9-1, changed Ugi aniline, adding a meta acetylene group. Based on Ugi structural data from LON-WEI-adc59df6-26. The acetylene group has been classified as a halide isostere (J. Med. Chem. 2020, 63, 11, 5625) Reduces cLogP by one unit",,,,,,,,,Ugi,FALSE,FALSE,3.041286745,0.1841721,1,,10/10/2020,,,-1,4,FALSE,24,1,326,48,48,MANUAL_POSSIBLY,6.185555556,14.02475185,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAU-WEI-d9f77348-1,PAU-WEI-d9f77348,CC#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1,,Paul Gehrtz,FALSE,FALSE,FALSE,FALSE,FALSE,Removed HBD from PAU-WEI-ca14c437.,,,,,,,,,Ugi,FALSE,FALSE,3.113093464,0.2614079,1,,10/10/2020,,,-1,4,FALSE,24,1,36,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-a17c93d1-1,PET-UNK-a17c93d1,O=C(Nc1cncc2ccccc12)N(OCC1CCCCC1)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"EDJ-MED-c314995a-1 appears to bind as a relatively unstable conformation (from examination of crystal structure X10236 for analog JOR-UNI-2fc98d0b-12). Substitution of oxygen for methylene is likely to stabilize the bound conformation While I believe that the cyclohexyl group can (and must) be improved upon, I recommend first synthesizing this compound, which forms a matched molecular pair with EDJ-MED-c314995a-1, so that the effect on potency for the [C(=O)NCH2CH2->C(=O)NOCH2] structural transformation can be accurately assessed. I'll provide analysis of Cambridge Structural Database (CSD) in support of this design by replying to this submission",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.661667998,0.19161798,2,,10/10/2020,,,-1,4,FALSE,620,1,655,96,96,MANUAL_POSSIBLY,18.52148148,14.04811852,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-1,DAR-DIA-2964957d,O=c1c(Nc2cccc(Cl)c2)c(Nc2cncc3ccccc23)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.264660852,0.16278215,2,,10/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-2,DAR-DIA-2964957d,Cc1ccncc1Nc1c(Nc2cccc(Cl)c2)c(=O)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.261704747,0.16151154,2,,10/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-3,DAR-DIA-2964957d,O=c1c(Nc2cccc(Cl)c2)c(Nc2n[nH]c3ccccc23)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.330019426,0.16388251,2,,10/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-4,DAR-DIA-2964957d,O=c1c(Oc2cccc(Cl)c2)c(On2nnc3ccccc32)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.643432135,0.47746283,,,10/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-5,DAR-DIA-2964957d,O=c1c(Nc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.353346067,0.16829969,2,,10/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-6,DAR-DIA-2964957d,O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.333581299,0.17008504,2,,10/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-7,DAR-DIA-2964957d,O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.607237486,0.16777612,2,,10/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-8,DAR-DIA-2964957d,Cc1ccncc1N(C)c1c(Nc2cccc(Cl)c2)c(=O)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.63383761,0.17004871,2,,11/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-2964957d-9,DAR-DIA-2964957d,CN(c1cccc(Cl)c1)c1c(Nc2cncc3ccccc23)c(=O)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide as bioisoteric replacement for urea in aminopyridine/isoquinoline/benzotriazole series,,,,,,,,,,FALSE,FALSE,2.525674396,0.16896495,2,,11/10/2020,,,-1,4,FALSE,837,9,99,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-1,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCC1CCCC1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.37393156,0.08844003,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-2,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCC1CCCO1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.882729753,0.20351036,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-3,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCc1ccccc1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.179017139,0.088741824,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-4,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCC2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.319150279,0.27308705,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-5,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CC2CCCCC2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.310618672,0.29600158,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-6,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1Cc2ccccc2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.470110396,0.1336979,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-7,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCc2ccccc2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.889853266,0.22975415,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-8,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC2CCCCC2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.438722863,0.30237478,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-9,MIC-UNK-cdc2493e,CC(=O)NC1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.492664464,0.1347016,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-10,MIC-UNK-cdc2493e,CC(=O)NC1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.245609187,0.29612014,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-11,MIC-UNK-cdc2493e,CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.513852387,0.16636714,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-12,MIC-UNK-cdc2493e,CN(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.273835222,0.28204635,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-13,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC(N2CCCCC2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.54170639,0.16265082,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-14,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(c1cccc(Cl)c1)C1CCC(N2CCCCC2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.264260075,0.27107012,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-15,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCC1CCCS1(=O)=O)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.316953132,0.2309608,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-16,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCc1ccco1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.410740378,0.16057,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-17,MIC-UNK-cdc2493e,CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.450509453,0.13352507,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-18,MIC-UNK-cdc2493e,CC(=O)N1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.920770402,0.20287968,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-19,MIC-UNK-cdc2493e,CC(C)CCCN(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.309730757,0.16298458,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-20,MIC-UNK-cdc2493e,CC(=O)N(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.608222943,0.20931186,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-21,MIC-UNK-cdc2493e,CC(=O)N(C)C1CCC(N(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.367792049,0.31924355,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-22,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCn1ccnn1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.57652443,0.13426167,1,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-23,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCn1cnnc1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.663623492,0.16053593,2,,11/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-cdc2493e-24,MIC-UNK-cdc2493e,O=C(Nc1cncc2ccccc12)N(CCn1cncn1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some replacements of cyclohexylethyl substituent. If I get everything correctly that pocket is rather nonpolar and the only polar interactions possible are with Ser46 and Thr25. Some amides like ALP-POS-c59291d4-2 seem to interact with the former Structures with two stereocentres are meant as trans- isomers,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.507199102,0.13402888,1,,12/10/2020,,,-1,4,FALSE,287,24,309,45,45,MANUAL_POSSIBLY,10.80333333,11.72656667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-1,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2ccc(Cl)cc2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,3.429523159,0.24641192,1,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-2,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2ccc(Cl)cc2c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,2.983359318,0.25747323,1,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-3,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2ccc(Cl)cc2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,3.364838021,0.32009497,2,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-4,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2ccc(Cl)cc2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,3.380910571,0.2492778,1,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-5,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2c(Cl)cccc2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,3.513170292,0.26304877,1,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-6,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2c(Cl)cccc2c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,3.004783094,0.27624384,1,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-7,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2cccc(Cl)c2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,3.410196468,0.33354345,2,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-8,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2c(Cl)cccc2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,3.426074208,0.3518198,3,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8686cf1d-9,MIC-UNK-8686cf1d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(CCc1cccc(Cl)c1)C(=O)c1ccco1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Potentially extremely mistaken attempt at merging aminoisoquinoine series and Ugi series. Rationale: phenyl ring in MAT-POS-916a2c5a-4 pushes side chain of Met49 in the same place as t-butylphenyl ring of Ugi compounds, unlike chlorophenyl ring of compounds of aminopyridine series. Linking these two structures in this way makes necessary use of longer linker than was used before (m-chlorobenzylamine derivatives, like NIR-WEI-f9286bb6-2 or MAT-POS-c0143b99-1) Assuming that chlorine in this case fills the same place as in aminopyridine series leads to compounds 1-4, assuming otherwise leads to compounds 5-8. Compound 9 fits either way If isoquinoline based Ugi compounds turn out to be more potent, isoquinoline analogues could be chosen instead",,,,,,,,,Ugi,FALSE,FALSE,2.888868316,0.27804598,2,,12/10/2020,,,-1,4,FALSE,287,9,752,108,108,MANUAL,16.18172414,12.42541724,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-OPA-3eee07c1-1,LAU-OPA-3eee07c1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)c1cc(O)ccc1O,,Laurent Pottier,FALSE,FALSE,FALSE,FALSE,FALSE,Docking on 6ynq.,,,,,,,,,,FALSE,FALSE,3.925710426,0.36439455,1,,12/10/2020,,,-1,4,FALSE,2,2,18,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-OPA-3eee07c1-2,LAU-OPA-3eee07c1,O=C(O)c1ccc(CN2CCCN(Cc3ccc(C(=O)O)c(O)c3)C2=O)cc1O,,Laurent Pottier,FALSE,FALSE,FALSE,FALSE,FALSE,Docking on 6ynq.,,,,,,,,,,FALSE,FALSE,2.380282998,0.3814191,4,,12/10/2020,,,-1,4,FALSE,2,2,18,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-55f647aa-1,PET-UNK-55f647aa,CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)nc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs are derived from PET-UNK-1901c25b-1 and explore ways in which the lipophilicity (ClogP = 5. 14) of the reference compound can be reduced. I would anticipate that all three structural modifications of the starting point will lead to some loss of potency and the design objective is to assess potential for managing lipophilicity It is possible that linking the heteroaromatic ring with CH2 (rather than NH) reduces the conformational advantages associated with having a fused heteroaromatic P1 substituent. I plan to investigate this using the Cambridge Structural Database,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.647338548,0.1311699,1,,12/10/2020,,,-1,4,FALSE,620,3,585,88,88,MANUAL,17.42715356,12.02718015,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-55f647aa-2,PET-UNK-55f647aa,CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs are derived from PET-UNK-1901c25b-1 and explore ways in which the lipophilicity (ClogP = 5. 14) of the reference compound can be reduced. I would anticipate that all three structural modifications of the starting point will lead to some loss of potency and the design objective is to assess potential for managing lipophilicity It is possible that linking the heteroaromatic ring with CH2 (rather than NH) reduces the conformational advantages associated with having a fused heteroaromatic P1 substituent. I plan to investigate this using the Cambridge Structural Database,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.630388548,0.13099144,1,,12/10/2020,,,-1,4,FALSE,620,3,585,88,88,MANUAL,17.42715356,12.02718015,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-55f647aa-3,PET-UNK-55f647aa,CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs are derived from PET-UNK-1901c25b-1 and explore ways in which the lipophilicity (ClogP = 5. 14) of the reference compound can be reduced. I would anticipate that all three structural modifications of the starting point will lead to some loss of potency and the design objective is to assess potential for managing lipophilicity It is possible that linking the heteroaromatic ring with CH2 (rather than NH) reduces the conformational advantages associated with having a fused heteroaromatic P1 substituent. I plan to investigate this using the Cambridge Structural Database,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.28822239,0.081807666,1,,12/10/2020,,,-1,4,FALSE,620,3,585,88,88,MANUAL,17.42715356,12.02718015,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-4,NAU-LAT-a5c7d7cb,O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1cccc(Cl)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.358035602,0.08554025,1,,12/10/2020,,,-1,4,FALSE,172,9,115,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-5,NAU-LAT-a5c7d7cb,CC(=O)N1CCN(C(C(=O)Cc2cncc3ccccc23)c2ccc(N(C)C)cc2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.965864982,0.2698865,2,,12/10/2020,,,-1,4,FALSE,172,9,115,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-6,NAU-LAT-a5c7d7cb,CC(=O)N1CCN(C(C(=O)Nc2cc[nH]c(=O)c2)c2cccc(Cl)c2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.853145834,0.15899464,1,,12/10/2020,,,-1,4,FALSE,172,9,115,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-7,NAU-LAT-a5c7d7cb,O=C(NCCOc1cccc(Cl)c1)c1cc(=O)[nH]c2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,quinolones,FALSE,FALSE,1.939060229,0.053684115,0,,12/10/2020,,,-1,4,FALSE,172,9,115,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-8,NAU-LAT-a5c7d7cb,O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,,FALSE,FALSE,1.980618533,0.08340487,1,,12/10/2020,,,-1,4,FALSE,172,9,115,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-9,NAU-LAT-a5c7d7cb,O=C(CCOc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,,FALSE,FALSE,2.018948523,0.087936126,1,,12/10/2020,,,-1,4,FALSE,172,9,115,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-11,NAU-LAT-a5c7d7cb,Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.976695159,0.052945327,0,,12/10/2020,,,-1,4,FALSE,172,9,115,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-a5c7d7cb-14,NAU-LAT-a5c7d7cb,O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1,,Nauris Narvaiss,FALSE,TRUE,FALSE,FALSE,FALSE,Combining several hits fragment-wise to increase affinity and decrease lipofilicity and bioisosteric replacements. Tetralone as potential replacements to the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.564228626,0.15392241,1,,12/10/2020,16/11/2020,,-1,4,FALSE,172,9,353,150,150,MANUAL_POSSIBLY,53.14706667,25.6033,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-97c1bf5c-1,EDJ-MED-97c1bf5c,COc1nnc2c(NC(=O)Cc3cccc(Cl)c3)c(O)ncn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Based on available bicyclic aminoheterocycles at Enamine - discussion with Oleg Michurin suggested that the heterocyclic Cl analogues are too reactive therefore replace the activated Cl with OMe as the methoxy isoquinoline is essentially equipotent with the isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.770523678,0.22901097,2,,12/10/2020,,,-1,4,FALSE,770,5,272,38,38,MANUAL_POSSIBLY,84.55736842,22.20207895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-97c1bf5c-2,EDJ-MED-97c1bf5c,COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Based on available bicyclic aminoheterocycles at Enamine - discussion with Oleg Michurin suggested that the heterocyclic Cl analogues are too reactive therefore replace the activated Cl with OMe as the methoxy isoquinoline is essentially equipotent with the isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.604292588,0.16625161,2,,12/10/2020,,,-1,4,FALSE,770,5,272,38,38,MANUAL_POSSIBLY,84.55736842,22.20207895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-97c1bf5c-3,EDJ-MED-97c1bf5c,COc1ncn2nnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Based on available bicyclic aminoheterocycles at Enamine - discussion with Oleg Michurin suggested that the heterocyclic Cl analogues are too reactive therefore replace the activated Cl with OMe as the methoxy isoquinoline is essentially equipotent with the isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.368777384,0.23864506,2,,12/10/2020,,,-1,4,FALSE,770,5,272,38,38,MANUAL_POSSIBLY,84.55736842,22.20207895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-97c1bf5c-4,EDJ-MED-97c1bf5c,COc1ncn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Based on available bicyclic aminoheterocycles at Enamine - discussion with Oleg Michurin suggested that the heterocyclic Cl analogues are too reactive therefore replace the activated Cl with OMe as the methoxy isoquinoline is essentially equipotent with the isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.380336999,0.23769979,2,,13/10/2020,,,-1,4,FALSE,770,5,272,38,38,MANUAL_POSSIBLY,84.55736842,22.20207895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-97c1bf5c-5,EDJ-MED-97c1bf5c,COc1ncn2c(O)nnc2c1NC(=O)C1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Based on available bicyclic aminoheterocycles at Enamine - discussion with Oleg Michurin suggested that the heterocyclic Cl analogues are too reactive therefore replace the activated Cl with OMe as the methoxy isoquinoline is essentially equipotent with the isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.51429202,0.2633971,2,,13/10/2020,,,-1,4,FALSE,770,5,272,38,38,MANUAL_POSSIBLY,84.55736842,22.20207895,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-a692de38-1,PET-UNK-a692de38,N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This design is intended to address the inversion of the amide cis/trans geometrical preference that results from using sp3 carbon to link a nitrile warhead, for targeting the catalytic cysteine, to the amide nitrogen The starting point for the design is the crystal structure (X10959) for the complex of MPro with ADA-UCB-6c2cb422-1. The pdb file for this submission includes the X10959 protein structure, a potential binding mode for the designed ligand and X10959 crystallographic ligand. I will provide additional information in support of this submission by replying to this post",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.700002704,0.19863403,2,,13/10/2020,,,-1,4,FALSE,620,1,583,91,91,MANUAL,15.34913978,13.15399247,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-c9f97604-1,RAL-THA-c9f97604,O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2[C@H]2CC[C@@H]1O2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"See EDJ-MED-e4b030d8 and RAL-THA-f8a0f917-3. Enforcing rigidity in the fused aliphatic ring and bias amide into axial position. NOTE: bicyclic acetal may be readily accessible via the corresponding acyclic aldehyde/diol. Such bridged bicyclic acetals can be remarkably stable, case in point: Pfizer's SGLT2 inhibitor ertugliflozin",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.234439352,0.49219695,3,,13/10/2020,,,-1,4,FALSE,217,2,333,46,46,MANUAL_POSSIBLY,13.2395,13.5697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-c9f97604-2,RAL-THA-c9f97604,O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2[C@@H]2OC[C@H]1O2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"See EDJ-MED-e4b030d8 and RAL-THA-f8a0f917-3. Enforcing rigidity in the fused aliphatic ring and bias amide into axial position. NOTE: bicyclic acetal may be readily accessible via the corresponding acyclic aldehyde/diol. Such bridged bicyclic acetals can be remarkably stable, case in point: Pfizer's SGLT2 inhibitor ertugliflozin",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.263162834,0.6274811,4,,13/10/2020,,,-1,4,FALSE,217,2,333,46,46,MANUAL_POSSIBLY,13.2395,13.5697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7bb79bc5-1,EDJ-MED-7bb79bc5,COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Corrected structure Cl--> OMe on pyrimidine ring.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.772981903,0.17184304,2,,13/10/2020,,,-1,4,FALSE,770,1,51,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-1,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(Cc1ccccc1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.121176775,0.08977705,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-2,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(CC1CCCCC1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.33686777,0.088511,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-3,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(CC1CCCC1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.324967831,0.088411696,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-4,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(CC1CCCO1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.802238965,0.23161766,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-5,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(Cc1ccco1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.317517198,0.0887573,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-6,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(CC1CCCS1(=O)=O)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.287248067,0.23450556,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-7,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(Cc1c[nH]nn1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.782069681,0.16135266,2,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-8,MIC-UNK-bcd487e9,O=C(Nc1cncc2ccccc12)N(Cc1ncn[nH]1)c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.546604443,0.13595907,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-9,MIC-UNK-bcd487e9,Cn1cc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)nn1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55944857,0.13425523,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-bcd487e9-10,MIC-UNK-bcd487e9,Cn1cnc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)n1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Replacements of cyclohexylethyl with shorter linker. Easier and cheaper to make than longer-chain homologues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.687660536,0.13431627,1,,13/10/2020,,,-1,4,FALSE,287,10,109,14,14,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-1,ADA-UCB-dc2b944c,O=C1CN(CC2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.867675408,0.43694168,3,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-2,ADA-UCB-dc2b944c,COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.483989857,0.16392744,1,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-3,ADA-UCB-dc2b944c,O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1O,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.560204006,0.09350451,1,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-4,ADA-UCB-dc2b944c,O=C(Nc1cncc2ccccc12)[C@]12C[C@H]1COc1ccc(Cl)cc12,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.438107642,0.37480292,2,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-5,ADA-UCB-dc2b944c,Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.720660271,0.1825628,1,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-6,ADA-UCB-dc2b944c,O=C(Nc1cncc2ccccc12)N(CCC12CCC(CC1)O2)c1cccc(Cl)c1,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.664549966,0.18475944,2,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-7,ADA-UCB-dc2b944c,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.741858732,0.16025928,1,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-8,ADA-UCB-dc2b944c,O=C(Nc1cncc2c(Cl)cccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.881083153,0.15794651,1,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-9,ADA-UCB-dc2b944c,O=C(Nc1c(Br)ncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.992644692,0.15821248,1,,13/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-10,ADA-UCB-dc2b944c,Cc1ncc2ccccc2c1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.86265623,0.16274348,1,,14/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-11,ADA-UCB-dc2b944c,O=C(Nc1cnc(Br)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.941010076,0.15789902,1,,14/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-12,ADA-UCB-dc2b944c,Cc1ncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2ccccc12,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.782669692,0.16060466,1,,14/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-15,ADA-UCB-dc2b944c,CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures. Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.045246074,0.31476247,2,,14/10/2020,,,-1,4,FALSE,29,17,371,159,159,MANUAL_POSSIBLY,50.86444444,24.37584444,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-16,ADA-UCB-dc2b944c,CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.93189098,0.2594713,1,,14/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-17,ADA-UCB-dc2b944c,O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.49814459,0.16452442,1,,14/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ADA-UCB-dc2b944c-18,ADA-UCB-dc2b944c,O=C(CC1CCOCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Adam Smalley,FALSE,FALSE,FALSE,FALSE,FALSE,Increase potency via readily available starting materials based on overlays with related crystal structures.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.624001354,0.16361624,1,,14/10/2020,,,-1,4,FALSE,29,17,110,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-1,JAG-UCB-706446eb,O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)(F)F,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.375075029,0.25266016,2,,14/10/2020,,,-1,4,FALSE,148,9,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-2,JAG-UCB-706446eb,CCCNC(=O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.223080031,0.26386315,2,,14/10/2020,,,-1,4,FALSE,148,9,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-3,JAG-UCB-706446eb,O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,Access P1' pocket. P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.193921653,0.18154587,1,,14/10/2020,23/11/2020,,-1,4,FALSE,148,9,103,36,36,MANUAL_POSSIBLY,10.01486486,19.98142973,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-4,JAG-UCB-706446eb,CCOC(=O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.210699082,0.2542463,2,,14/10/2020,,,-1,4,FALSE,148,9,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-5,JAG-UCB-706446eb,COCCN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCCOC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.843289033,0.33415738,2,,14/10/2020,,,-1,4,FALSE,148,9,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-6,JAG-UCB-706446eb,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn[nH]1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.470310462,0.27116543,2,,14/10/2020,,,-1,4,FALSE,148,9,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-7,JAG-UCB-706446eb,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCCOC1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.655018914,0.31117374,2,,14/10/2020,,,-1,4,FALSE,148,9,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-706446eb-8,JAG-UCB-706446eb,NCc1cccc(C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206949405,0.24374811,2,,14/10/2020,,,-1,4,FALSE,148,9,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-1,VLA-UCB-34f3ed0c,C=C(C#N)C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.4917219,0.2421036,2,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-2,VLA-UCB-34f3ed0c,O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.325103605,0.1322574,1,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-3,VLA-UCB-34f3ed0c,O=C(NCc1cc[nH]n1)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.679760943,0.23268254,2,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-4,VLA-UCB-34f3ed0c,O=C(Cc1cc[nH]n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,Ugi,FALSE,FALSE,3.637533059,0.280452,2,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-5,VLA-UCB-34f3ed0c,O=C(CCc1cc[nH]n1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.941495253,0.17327012,1,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-6,VLA-UCB-34f3ed0c,O=C(CC1CCCCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.518788091,0.164644,1,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-7,VLA-UCB-34f3ed0c,O=C(CN1CCNCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.603082521,0.19379857,1,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-8,VLA-UCB-34f3ed0c,O=C(CCc1cc[nH]n1)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.708402289,0.21598002,1,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-9,VLA-UCB-34f3ed0c,O=C(CCc1c[nH]c(=O)o1)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.745902374,0.25456053,1,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-10,VLA-UCB-34f3ed0c,O=C(Nc1cncc2ccccc12)[C@]1(CCCc2cc[nH]n2)CCOc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.62935843,0.3667957,3,,14/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-11,VLA-UCB-34f3ed0c,O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,ClC=1C=CC=2OCC[C@]3(NC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,TRUE,P1' exploration and reversible covalent ideas containing a HBA.,20.5,4.688246139,,P0143,P0143,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.51993092,0.16850786,1,15/10/2020,15/10/2020,12/01/2021,28/01/2021,5,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-12,VLA-UCB-34f3ed0c,O=C1NC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.662555567,0.39293593,3,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-13,VLA-UCB-34f3ed0c,O=C(Nc1cncc2ccccc12)N(CCN1CCNCC1)c1cccc(Cl)c1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.457391618,0.1680063,1,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-14,VLA-UCB-34f3ed0c,O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' exploration and reversible covalent ideas containing a HBA. Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.789243178,0.3273223,2,,15/10/2020,,,-1,4,FALSE,146,22,277,110,110,MANUAL_POSSIBLY,38.30495495,23.50957748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-15,VLA-UCB-34f3ed0c,O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CN1CCNCC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.936430591,0.41249385,3,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-16,VLA-UCB-34f3ed0c,O=C1CN(C(=O)Cc2cc[nH]n2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.263762364,0.44768205,3,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-17,VLA-UCB-34f3ed0c,O=C1CN(C(=O)C2CCCCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.868093873,0.4413468,3,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-18,VLA-UCB-34f3ed0c,O=C1CN(C(=O)N2CCNCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.013708813,0.45271537,3,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-19,VLA-UCB-34f3ed0c,O=C(c1ccco1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.220560621,0.1632298,1,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-20,VLA-UCB-34f3ed0c,O=C(c1c[nH]cn1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.527379082,0.16423373,1,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-34f3ed0c-21,VLA-UCB-34f3ed0c,O=C1CC(CCC(=O)[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CN1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,P1' exploration and reversible covalent ideas containing a HBA.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.836670177,0.28981975,1,,15/10/2020,,,-1,4,FALSE,146,22,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-7b680c2b-1,JAG-UCB-7b680c2b,CC(C)(C)OC(=O)NCc1cccc(C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Access P1' pocket.,,,,,,,,,,FALSE,FALSE,3.331537348,0.2514741,1,,15/10/2020,,,-1,4,FALSE,148,1,20,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-cd485364-1,ALP-POS-cd485364,Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccc(F)cc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Regioisomers isolated during synthesis,,,,,,,,,,FALSE,FALSE,2.292099944,0,0,,15/10/2020,,28/10/2020,4,4,FALSE,893,2,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-cd485364-2,ALP-POS-cd485364,Nc1cncc2c1CCCN2C(=O)Cc1cccc(Cl)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Regioisomers isolated during synthesis,,,,x12202,x12202,x12202,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.42938362,0.16673046,2,,15/10/2020,,28/10/2020,4,4,FALSE,893,2,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e2fddb0f-1,ALP-POS-e2fddb0f,COc1ccc2c(N)n(C(=O)C3CCOc4ccc(Cl)cc43)nc2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Regioisomers of JAG-UCB-52b62a6f-9 and JAG-UCB-52b62a6f-12.,,,,,,,,,,FALSE,FALSE,3.185600894,0.3141883,3,,15/10/2020,,,-1,4,FALSE,893,3,61,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e2fddb0f-2,ALP-POS-e2fddb0f,Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Regioisomers of JAG-UCB-52b62a6f-9 and JAG-UCB-52b62a6f-12. Byproducts in a synthesis that we're opportunistically testing,,,,,,,,,,FALSE,FALSE,3.131456689,0,0,,15/10/2020,,28/10/2020,4,4,FALSE,893,3,257,108,108,MANUAL_POSSIBLY,33.35367347,22.99832041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ANT-DIA-62e4526e-1,ANT-DIA-62e4526e,CC1CCN(C(=O)Cn2nnc3ccccc32)CC1,,Anthony Aimon,TRUE,TRUE,TRUE,FALSE,TRUE,Fragment very similar to original hit: x1093. For density check. Will be sent by Tatiana next week.,,,,x12204,x12204,x12204,Benzotriazole,,,FALSE,FALSE,1.995483629,0,0,,15/10/2020,,28/10/2020,4,4,FALSE,20,1,101,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-1,ALP-POS-b0bc6a46,CC1CC(CCN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CC(C)(C)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.722654929,0.35230327,2,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-2,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.734770877,0.20713302,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-3,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.05865858,0.19405238,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-4,ALP-POS-b0bc6a46,CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,4.118222246,0.318607,2,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-5,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.977450264,0.28141573,2,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-6,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2nonc2c1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.124236005,0.1995012,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-7,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.21556507,0.19042045,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-8,ALP-POS-b0bc6a46,COc1ccccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.853292991,0.17051515,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-9,ALP-POS-b0bc6a46,CCC1(CC)C(OC)C(C)C1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,4.110327648,0.2766719,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-10,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1C1CCC1)C(=O)c1ccco1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.013849807,0.28211728,2,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-11,ALP-POS-b0bc6a46,CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.196409123,0.17355663,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-12,ALP-POS-b0bc6a46,CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.295709954,0.18524595,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-13,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.287536181,0.18786757,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-14,ALP-POS-b0bc6a46,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1NC(=O)C1CCCCC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.13516182,0.1873218,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-15,ALP-POS-b0bc6a46,CCOC1CC(CO)(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1(C)C,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,4.086552749,0.2643464,1,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-16,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2n[nH]c3c2COCC3)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.397774474,0.29491585,2,,16/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-17,ALP-POS-b0bc6a46,COC(=O)CCSc1cc(Cl)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.271792868,0.16913186,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-18,ALP-POS-b0bc6a46,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OCCO,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.0367291,0.18767276,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-19,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ccco1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.188537582,0.29575723,2,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-20,ALP-POS-b0bc6a46,CSc1ccc(CN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1C#N,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.183767902,0.18468297,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-21,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.226043957,0.31135076,3,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-22,ALP-POS-b0bc6a46,COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.813128177,0.18784988,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-23,ALP-POS-b0bc6a46,CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.876430755,0.18519741,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-24,ALP-POS-b0bc6a46,N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.925904415,0.17126504,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-25,ALP-POS-b0bc6a46,COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.929820449,0.17101283,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-26,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.656887805,0.35289648,2,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-27,ALP-POS-b0bc6a46,N#Cc1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1Oc1ccc(C(F)(F)F)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.30368964,0.17767064,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-28,ALP-POS-b0bc6a46,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.99643458,0.21246974,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b0bc6a46-29,ALP-POS-b0bc6a46,COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumeration of Ugi compounds - varying amines. Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.574912381,0.22691861,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,58,137,53,53,MANUAL_POSSIBLY,16.17188679,20.86360189,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-6,ALP-POS-02c6a514,CC(=O)c1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,,FALSE,FALSE,2.98583471,0.17799997,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-9,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2snc3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.23477338,0.1844972,1,,17/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-10,ALP-POS-02c6a514,Nc1ccc2[nH]c(C(=O)N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.309762891,0.31673217,3,,17/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-11,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccccc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.802012115,0.27962038,2,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-12,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ncco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.167037598,0.19785984,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-13,ALP-POS-02c6a514,COc1cncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1C,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.219966129,0.1814645,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-17,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)C2CCCO2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.278847034,0.31950906,2,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-19,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2coc3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.133701316,0.19955847,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-22,ALP-POS-02c6a514,Cn1cncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.142059886,0.15354455,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-25,ALP-POS-02c6a514,COc1cccc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.893560393,0.17931685,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-26,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccncc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.93140314,0.27881724,2,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-31,ALP-POS-02c6a514,Cn1nc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c2ccccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,,FALSE,FALSE,3.202396102,0.18251452,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-32,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.112499376,0.19014053,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-33,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.993354402,0.1768323,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-34,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnc3ccccn23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.217240992,0.20543794,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-40,ALP-POS-02c6a514,COc1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.896718051,0.19262986,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-44,ALP-POS-02c6a514,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.062907765,0.33394435,3,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-45,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2cn3ccccc3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.157124228,0.27957952,2,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-46,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ncc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.123972103,0.18601437,1,,18/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-48,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2n[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.202866498,0.19307756,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-49,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.115184411,0.17381388,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-50,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.192191444,0.19837484,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-51,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)C2CCCN2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.302612308,0.3246338,2,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-52,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.084364191,0.1897039,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-53,ALP-POS-02c6a514,CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.989193983,0.19460349,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-54,ALP-POS-02c6a514,CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.940370872,0.17534985,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-55,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,3.010971009,0.19593315,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-56,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccccc2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.76560613,0.18026134,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-02c6a514-57,ALP-POS-02c6a514,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi enumeration,,,,,,,,,Ugi,FALSE,FALSE,2.799057441,0.17540038,1,,19/10/2020,,22/10/2020,4,4,FALSE,893,29,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8849923c-1,MIC-UNK-8849923c,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCc3ccncc32)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Stiffer analogues of MAT-POS-f2460aef-1.,,,,,,,,,Ugi,FALSE,FALSE,3.452181587,0.26370978,2,,19/10/2020,,,-1,4,FALSE,287,5,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8849923c-2,MIC-UNK-8849923c,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCCc3ccncc32)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Stiffer analogues of MAT-POS-f2460aef-1.,,,,,,,,,Ugi,FALSE,FALSE,3.463437753,0.40700665,3,,19/10/2020,,,-1,4,FALSE,287,5,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8849923c-3,MIC-UNK-8849923c,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCc3cccc4cncc2c34)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Stiffer analogues of MAT-POS-f2460aef-1.,,,,,,,,,,FALSE,FALSE,3.57607714,0.44669056,4,,19/10/2020,,,-1,4,FALSE,287,5,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8849923c-4,MIC-UNK-8849923c,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)Cc3cccc4cncc2c34)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Stiffer analogues of MAT-POS-f2460aef-1.,,,,,,,,,,FALSE,FALSE,3.564186191,0.78355247,,,19/10/2020,,,-1,4,FALSE,287,5,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8849923c-5,MIC-UNK-8849923c,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)COc3cccc4cncc2c34)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Stiffer analogues of MAT-POS-f2460aef-1.,,,,,,,,,,FALSE,FALSE,3.629808097,0.55589855,3,,19/10/2020,,,-1,4,FALSE,287,5,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-902f21bb-1,ALP-POS-902f21bb,Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cc(F)ccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,By products from a synthesis,,,,,,,,,,FALSE,FALSE,2.30508482,0,0,,19/10/2020,,28/10/2020,4,4,FALSE,893,2,30,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-902f21bb-2,ALP-POS-902f21bb,Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2ccncc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,By products from a synthesis,,,,,,,,,,FALSE,FALSE,3.25050718,0.31161243,3,,19/10/2020,,28/10/2020,4,4,FALSE,893,2,30,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-1,JAR-KUA-8c13982c,CC(c1cccc(F)c1)N1CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CC1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.921736145,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-2,JAR-KUA-8c13982c,Cc1nc(-c2ccccc2)cc(N2CCN(S(=O)(=O)c3cccs3)CC2)n1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.209236613,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-3,JAR-KUA-8c13982c,Cc1nc(C)c(Br)c(NCCc2cc(F)cc(F)c2)n1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.371422928,0.05465271,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-4,JAR-KUA-8c13982c,COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccccc2)cc1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.103346933,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-5,JAR-KUA-8c13982c,COc1ccc(Cl)cc1Nc1nc(-c2cccnc2)nc2ccccc12,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.036162485,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-6,JAR-KUA-8c13982c,Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.503709992,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-7,JAR-KUA-8c13982c,c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.255929523,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-8,JAR-KUA-8c13982c,COc1cc2c(cc1OC)CN(Cc1ccc(C(F)(F)F)cc1)CC2,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,1.999235192,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-9,JAR-KUA-8c13982c,COc1ccccc1CN(Cc1cccnc1)Cc1ccc(C(F)(F)F)nc1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.237865237,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-10,JAR-KUA-8c13982c,COc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.084874181,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-11,JAR-KUA-8c13982c,Clc1cccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,3.128253223,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-12,JAR-KUA-8c13982c,Cc1cccc(C2CC(c3ccc4c(c3)OCO4)=NN2S(C)(=O)=O)c1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.875757124,0.06931472,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-13,JAR-KUA-8c13982c,Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,3.909166169,0.16492061,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-14,JAR-KUA-8c13982c,COc1ccc(-n2c(-c3ccccc3)nc3nc4ccccc4nc32)cc1Cl,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.178212798,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-15,JAR-KUA-8c13982c,COc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2c2ccc3c(c2)OCO3)cc1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,3.064639615,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-16,JAR-KUA-8c13982c,COc1ccccc1N1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.190336029,0,0,,20/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-17,JAR-KUA-8c13982c,FC(F)(F)c1cscc1CN1CC2CC(C1)N(Cc1ccccc1)C2,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,4.057829326,0.21198754,0,,21/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-18,JAR-KUA-8c13982c,COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.290381491,0,0,,21/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-19,JAR-KUA-8c13982c,COc1cc2c(cc1OC)C(c1cccs1)N(S(N)(=O)=O)CC2,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.902847171,0,0,,21/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-8c13982c-20,JAR-KUA-8c13982c,COc1ccc(Cl)cc1C(=O)N1CCN(C(C)c2cccc(F)c2)CC1,,Jarryl D,FALSE,FALSE,FALSE,FALSE,FALSE,"We first trained baseline predictive models from curated inhibition data from the COVID Moonshot and other public sources, and used these to identify an optimal model, optimising over architectures and hyper-parameters. We ultimately converged on a graph-convolutional deep learning model trained on Moonshot data. In order to obtain the best possible generalisation properties the dataset was augmented using negative data (from XChem crystallographic screen) and the model was pre-trained on a dataset representing the area of chemical space we wished to explore for synthesis. In addition to this we built an out of distribution (OOD) classifier to generate an estimate of how reliable the predictive model is when applied to novel areas of chemical space. This was a key step, as it provides a handle on generalisability of deep learning models, which is especially problematic in scenarios like the present when training is performed on small datasets. This enabled us to gauge the reliability of the predictive models when applied to molecules away from the chemical space represented in the training set. This machinery was then used in conjunction with generative models and reinforcement learning (RL) in order to explore chemical space for optimal binders; the generative models were trained separately on subsets of large screening libraries. The molecules were filtered by synthesizability, physicochemical properties and using our transition state similarity metric. Finally, the molecules (or close analogues) were selected from the REAL library before being clustered (80 clusters, some have the same/similar cores) and representatives selected (20 compounds) for testing",,,,,,,,,,FALSE,FALSE,2.434455216,0,0,,21/10/2020,,,-1,4,FALSE,53,20,1695,252,252,DOCKING,19.1767947,11.20292961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-568d9d36-1,ALP-POS-568d9d36,C=CC(=O)N(c1ccc(I)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cncnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Intermediate en route to WIL-UNI-a125ac6f-1.,,,,,,,,,Ugi,FALSE,FALSE,3.043301764,0.17580926,1,,21/10/2020,,12/11/2020,4,4,FALSE,893,1,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-79636100-2,ALP-POS-79636100,COc1ccc2c(N)nn(C(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Byproducts in a synthesis that we're opportunistically testing,,,,,,,,,,FALSE,FALSE,3.085520504,0,0,,21/10/2020,,28/10/2020,4,4,FALSE,893,2,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-79636100-3,ALP-POS-79636100,Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)Cc1cccc(Cl)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Byproducts in a synthesis that we're opportunistically testing,,,,,,,,,,FALSE,FALSE,2.699008928,0,0,,21/10/2020,,28/10/2020,4,4,FALSE,893,2,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28ec730d-1,EDJ-MED-28ec730d,COCCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Ether and pyrazole substituents into P1' pocket designed to interact with Ser 46cf x10871. Synthesis via allyl bromide alkylation of alpha anion on benzopyran ester followed by oxidation or hydroboration. Alternative could be chlorination of AKOS014744595 Enamine building block for first compound. Alpha hydroxy benzopyran acid is Enamine building block,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.197407003,0.16027197,1,,21/10/2020,,,-1,4,FALSE,770,7,355,50,50,MANUAL_POSSIBLY,12.95,13.99822308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28ec730d-2,EDJ-MED-28ec730d,COCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Ether and pyrazole substituents into P1' pocket designed to interact with Ser 46cf x10871. Synthesis via allyl bromide alkylation of alpha anion on benzopyran ester followed by oxidation or hydroboration. Alternative could be chlorination of AKOS014744595 Enamine building block for first compound. Alpha hydroxy benzopyran acid is Enamine building block,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.202594376,0.16073225,1,,21/10/2020,,,-1,4,FALSE,770,7,355,50,50,MANUAL_POSSIBLY,12.95,13.99822308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28ec730d-3,EDJ-MED-28ec730d,O=C(Nc1cncc2ccccc12)[C@]1(OC2CCOCC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Ether and pyrazole substituents into P1' pocket designed to interact with Ser 46cf x10871. Synthesis via allyl bromide alkylation of alpha anion on benzopyran ester followed by oxidation or hydroboration. Alternative could be chlorination of AKOS014744595 Enamine building block for first compound. Alpha hydroxy benzopyran acid is Enamine building block,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.41538784,0.32643074,2,,21/10/2020,,,-1,4,FALSE,770,7,355,50,50,MANUAL_POSSIBLY,12.95,13.99822308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28ec730d-4,EDJ-MED-28ec730d,O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn[nH]c2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Ether and pyrazole substituents into P1' pocket designed to interact with Ser 46cf x10871. Synthesis via allyl bromide alkylation of alpha anion on benzopyran ester followed by oxidation or hydroboration. Alternative could be chlorination of AKOS014744595 Enamine building block for first compound. Alpha hydroxy benzopyran acid is Enamine building block. P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.524315988,0.32617694,2,,21/10/2020,,,-1,4,FALSE,770,7,975,407,407,MANUAL_POSSIBLY,148.5664589,38.09542668,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28ec730d-5,EDJ-MED-28ec730d,O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Ether and pyrazole substituents into P1' pocket designed to interact with Ser 46cf x10871. Synthesis via allyl bromide alkylation of alpha anion on benzopyran ester followed by oxidation or hydroboration. Alternative could be chlorination of AKOS014744595 Enamine building block for first compound. Alpha hydroxy benzopyran acid is Enamine building block. FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.535798201,0.32621023,2,,21/10/2020,28/02/2021,,-1,4,FALSE,770,7,995,414,414,MANUAL_POSSIBLY,148.5664589,38.21355636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-1,NAU-LAT-0543f7f2,CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.194426401,0.14331293,1,,21/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-2,NAU-LAT-0543f7f2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.312064105,0.16062635,2,,21/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-3,NAU-LAT-0543f7f2,CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(Cl)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed. Combining multiple hits with covalent inhibitor DUN-NEW-f8ce3686-24",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.516655516,0.32687905,3,,21/10/2020,,,-1,4,FALSE,172,11,999,418,418,MANUAL_POSSIBLY,148.9465174,37.99094876,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-4,NAU-LAT-0543f7f2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc2c(CCNS(C)(=O)=O)c[nH]c12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.622883284,0.27647638,3,,21/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-5,NAU-LAT-0543f7f2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.512060776,0.16127034,2,,22/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-6,NAU-LAT-0543f7f2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCS(N)(=O)=O)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.51270693,0.16580246,1,,22/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-7,NAU-LAT-0543f7f2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(N)(=O)=O)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.367425112,0.17464133,2,,22/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-8,NAU-LAT-0543f7f2,Cc1ccncc1NC(=O)Cc1cc(Cl)cc2oc(S(N)(=O)=O)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.595154246,0.25384748,3,,22/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-9,NAU-LAT-0543f7f2,CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.254503122,0.14989275,1,,22/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-0543f7f2-10,NAU-LAT-0543f7f2,CC(=O)NCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"1) Combining (in Fragalysis) TRY-UNI-2EDDB1FF-7 and AAR-POS-D2A4D1DF-2 by swapping the beta lactam to amide/sulfonamide moieties and introducing the indole moiety to increase flexibilty and potentially adding the interaction with the acidic proton and Glu166 carbonyl. 2) Swapping beta lactam to sulfonamide from AAR-POS-D2A4D1DF-15, potentially sp2 center is needed, so both sp3 linkers and sp2 (as benzofuran) are proposed",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.096427864,0.16049898,1,,22/10/2020,,,-1,4,FALSE,172,11,427,59,59,MANUAL,27.64159204,16.77538557,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-1,ALP-POS-6495d03e,Cc1nn(C)c2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,3.448844026,0.33776554,3,,22/10/2020,,,-1,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-2,ALP-POS-6495d03e,NC1=NN(C(=O)C2CCOc3ccc(Cl)cc32)C2C=CC=C(F)C12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,4.277682837,0.39430448,2,,22/10/2020,,,-1,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-3,ALP-POS-6495d03e,CC1=CC(C(F)(F)F)=NC2C1C(N)=NN2C(=O)Cc1cccc(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,4.080853969,0.98308206,,,22/10/2020,,,-1,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-4,ALP-POS-6495d03e,Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cccnc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,3.224149138,0.31130695,3,,22/10/2020,,,-1,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-5,ALP-POS-6495d03e,Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cccc(F)c12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,3.183536554,0.31072727,3,,22/10/2020,,,-1,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-6,ALP-POS-6495d03e,Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,3.437413912,0,0,,22/10/2020,,28/10/2020,4,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-7,ALP-POS-6495d03e,Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cccnc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,2.406622678,0,0,,22/10/2020,,28/10/2020,4,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6495d03e-8,ALP-POS-6495d03e,COC1=CC2C(C=C1)C(N)=NN2C(=O)C1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Side products,,,,,,,,,,FALSE,FALSE,4.256429859,1,,,22/10/2020,,,-1,4,FALSE,893,8,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ENA-ENA-cf881d10-1,ENA-ENA-cf881d10,Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnn[nH]2)c1,,Enamine Chemistry Team,FALSE,FALSE,FALSE,FALSE,FALSE,Tetrazole as synthetically accessible beta-lactam replacement,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.573739074,0.18103664,2,,22/10/2020,,,-1,4,FALSE,1,1,63,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-29afea89-1,PET-UNK-29afea89,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs are for two linker prototypes that might be used to provide access the S1' subsite from the C4 (chiral center) of the dihydrobenzopyran of MAT-POS-b3e365b9-1. If a compounds with the linker prototype is significantly less potent than the parent compound then the linker can eliminated (in computer-speak, the decision tree is pruned) and synthetic resource can be focused more productively. The alkyne linker is of particular interest because rotation around the carbon-carbon triple bond is essentially free and the linked group can 'find' the best contacts with the protein without having to 'worry' about constraints imposed by torsional preferences I'm guessing that these designs would be synthesized as racemates which may well provide the required information (even for a racemate, a large reduction in potency relative to parent compound would eliminate the linker from consideration) without the need to resolve the enantiomers",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.341083945,0.41544592,3,,22/10/2020,,,-1,4,FALSE,620,3,950,145,145,MANUAL,24.15949772,12.32310639,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-29afea89-2,PET-UNK-29afea89,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"These designs are for two linker prototypes that might be used to provide access the S1' subsite from the C4 (chiral center) of the dihydrobenzopyran of MAT-POS-b3e365b9-1. If a compounds with the linker prototype is significantly less potent than the parent compound then the linker can eliminated (in computer-speak, the decision tree is pruned) and synthetic resource can be focused more productively. The alkyne linker is of particular interest because rotation around the carbon-carbon triple bond is essentially free and the linked group can 'find' the best contacts with the protein without having to 'worry' about constraints imposed by torsional preferences I'm guessing that these designs would be synthesized as racemates which may well provide the required information (even for a racemate, a large reduction in potency relative to parent compound would eliminate the linker from consideration) without the need to resolve the enantiomers. Enantiomers and diCl analogues of EDG-MED-0e5afe9d-3.",0.084,7.075720714,,P0157,P0157,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.198079022,0,0,23/10/2020,23/10/2020,12/01/2021,28/01/2021,5,4,FALSE,620,3,2017,838,,MANUAL_POSSIBLY,311.5986265,59.60524699,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d935700b-1,MIC-UNK-d935700b,Cc1c(NC(=O)Cc2cccc(Cl)c2)cn[nH]c1=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Yet another attempt at forming hydrogen bond with Phe140.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.226643719,0.14397494,1,,23/10/2020,,,-1,4,FALSE,287,2,59,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d935700b-2,MIC-UNK-d935700b,O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c(=O)c1C1CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Yet another attempt at forming hydrogen bond with Phe140.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.367751573,0.16081016,2,,23/10/2020,,,-1,4,FALSE,287,2,59,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-1,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/n1c(=O)[nH]c2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.955007605,0.4358854,5,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-2,DAR-DIA-8b715a25,COc1cc(Cl)cc2c1nnn2/C=C1/N=C(c2cccs2)OC1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.110723774,0.4416112,6,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-3,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/n1ccc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.92201254,0.40781537,5,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-4,DAR-DIA-8b715a25,COc1cc(Cl)cc2c1[nH]c(=O)n2/C=C1/N=C(c2cccs2)OC1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.125927293,0.795757,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-5,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/n1nnc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.967384655,0.40869272,5,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-6,DAR-DIA-8b715a25,COc1cc(Cl)cc2c1ccn2/C=C1/N=C(c2cccs2)OC1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.98831374,0.39695075,5,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-7,DAR-DIA-8b715a25,COc1cccc2nnn(C3=N/C(=C/c4ccc(N5CCOCC5)s4)C(=O)O3)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.184554152,0.7657854,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-8,DAR-DIA-8b715a25,O=C1OC(n2nnc3cccc(F)c32)=N/C1=C/c1ccc(N2CCOCC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.2291764,0.7016874,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-9,DAR-DIA-8b715a25,O=C1OC(n2nnc3ccc(Cl)cc32)=N/C1=C/c1ccc(N2CCOCC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.153731747,0.6653714,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-10,DAR-DIA-8b715a25,O=C1OC(c2cccc3ccccc23)=N/C1=C/c1ccc(N2CCOCC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.604632753,0.33458903,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-11,DAR-DIA-8b715a25,Cc1ccccc1C1=N/C(=C/c2ccc(N3CCOCC3)s2)C(=O)O1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.625390541,0,0,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-12,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/c1nc(N2CCOCC2)co1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.082524388,0.45131,4,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-13,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/C1COc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.426993015,0.4576057,4,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-14,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/C1CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.423458229,0.47443467,3,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-15,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/n1nnc2c(-c3ccccc3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.941144318,0.8157143,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-16,DAR-DIA-8b715a25,O=C1OC(c2cccs2)=N/C1=C/n1cc(N2CCOCC2)c2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.021764393,0.60617894,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-17,DAR-DIA-8b715a25,O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(N2CCOCC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.629864935,0,0,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-18,DAR-DIA-8b715a25,O=C1OC(c2ccccn2)=N/C1=C/c1ccc(N2CCOCC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.80102327,0.36555234,3,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-19,DAR-DIA-8b715a25,O=C1OC(c2cccnc2)=N/C1=C/c1ccc(N2CCOCC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,2.743686542,0.056313496,0,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-8b715a25-20,DAR-DIA-8b715a25,O=C1OC(n2cnc3ccccc32)=N/C1=C/c1ccc(N2CCOCC2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Common features from other series added to covalent core of MAT-POS-fa06b69f-6 to explore P1, P2 and P3",,,,,,,,,,FALSE,FALSE,3.038571346,0.715212,,,23/10/2020,,,-1,4,FALSE,837,20,105,17,17,MANUAL_POSSIBLY,39.52,19.6495,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-1,MIC-UNK-50cce87d,O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",1.31,5.882728704,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.146356324,0.09559378,1,24/10/2020,24/10/2020,23/03/2021,15/06/2021,7,4,FALSE,287,16,819,343,343,MANUAL_POSSIBLY,124.2419881,35.01718961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-2,MIC-UNK-50cce87d,O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Cl)c12,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder.",0.594,6.226213555,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.140118962,0.09682313,1,24/10/2020,24/10/2020,07/08/2021,12/09/2021,8,4,FALSE,287,16,509,208,208,MANUAL_POSSIBLY,72.92326733,28.58584851,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-3,MIC-UNK-50cce87d,Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,Michal K,FALSE,TRUE,TRUE,TRUE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",0.331,6.480172006,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.10065083,0,0,24/10/2020,24/10/2020,23/03/2021,28/04/2021,6,4,FALSE,287,16,819,343,343,MANUAL_POSSIBLY,124.2419881,35.01718961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-4,MIC-UNK-50cce87d,COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,Michal K,FALSE,TRUE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder. Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.108724388,0.16319269,1,,24/10/2020,23/03/2021,,-1,4,FALSE,287,16,819,343,343,MANUAL_POSSIBLY,124.2419881,35.01718961,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-5,MIC-UNK-50cce87d,O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(F)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.999546577,0.24254848,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-6,MIC-UNK-50cce87d,O=C1C(c2cccc(Cl)c2)CCN1c1cncc2cccc(Cl)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.976323166,0.241319,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-7,MIC-UNK-50cce87d,Cc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.975343902,0.24199174,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-8,MIC-UNK-50cce87d,COc1cccc2cncc(N3CCC(c4cccc(Cl)c4)C3=O)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.969073538,0.28228453,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-9,MIC-UNK-50cce87d,O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(F)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.966602384,0.21154064,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-10,MIC-UNK-50cce87d,O=C1C(c2cccc(Cl)c2)CCCN1c1cncc2cccc(Cl)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.944346615,0.21044073,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-11,MIC-UNK-50cce87d,Cc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.943408153,0.21164244,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-50cce87d-12,MIC-UNK-50cce87d,COc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Similiar reasoning to one in EDJ-MED-6af13d92 - bending amide out of plane with peri- substituent. It would work much better with N-substituent that does not catastrophically compromise activity, but synthesis of such compound will be much harder",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.941297483,0.24992727,1,,24/10/2020,,,-1,4,FALSE,287,16,248,37,37,MANUAL_POSSIBLY,16.62754386,11.02453509,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-1,NAU-LAT-3f5f3993,CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.298298097,0.086611554,1,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-2,NAU-LAT-3f5f3993,CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.10022074,0.054356433,0,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-3,NAU-LAT-3f5f3993,CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.361094146,0.089453235,1,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-4,NAU-LAT-3f5f3993,CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,,FALSE,FALSE,2.213518962,0.09245791,1,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-6,NAU-LAT-3f5f3993,CC(=O)c1cc(Cl)cc(NC(=O)Cc2cnccc2C)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.132416565,0.114938475,1,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-7,NAU-LAT-3f5f3993,Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(N)=O)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.147819217,0.08916445,1,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-8,NAU-LAT-3f5f3993,Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(=O)O)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.093840703,0.055194173,0,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-9,NAU-LAT-3f5f3993,Cc1ccncc1CC(=O)Nc1cc(Cl)cc2c1CNCC2=O,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.706620483,0.21736427,2,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-3f5f3993-10,NAU-LAT-3f5f3993,CC(=O)N1CCN(C(CCNS(C)(=O)=O)C(=O)Nc2cnccc2C)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Early hit BEN-DND-93268d01-8 is promising for development due to relatively high LE and LLE (if used calculated logP). Short SAR proposed for this hit, based on merging with other hits (Fragalysis) or bioisosteric replacements",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.991076226,0.25072208,2,,24/10/2020,,,-1,4,FALSE,172,9,228,34,34,MANUAL,12.16972973,11.38220811,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-1,MIC-UNK-5a93dd5f,O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CC2CCCC2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.36081405,0.30006665,2,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-2,MIC-UNK-5a93dd5f,O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CC2CCCCC2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.356759545,0.3007369,2,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-3,MIC-UNK-5a93dd5f,O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CCC2CCCCC2C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.324971384,0.29999346,2,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-4,MIC-UNK-5a93dd5f,CC(=O)NC1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.812188106,0.20357756,1,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-5,MIC-UNK-5a93dd5f,CC(=O)NC1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.109871799,0.2444332,1,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-6,MIC-UNK-5a93dd5f,CC(=O)N(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.935529733,0.20382145,1,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-7,MIC-UNK-5a93dd5f,CC(=O)N(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.225038203,0.27223545,2,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-8,MIC-UNK-5a93dd5f,CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.835955458,0.2009467,1,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-9,MIC-UNK-5a93dd5f,CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.111763489,0.24201408,1,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-11,MIC-UNK-5a93dd5f,O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CCC(N2CCCCC2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.870255774,0.2019659,1,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5a93dd5f-12,MIC-UNK-5a93dd5f,O=C(Nc1cncc2ccccc12)C(c1cccc(Cl)c1)N1CCC(N2CCCCC2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in MIC-UNK-cdc2493e but this time as Ugi compounds (from several amines, m-chlorobenzaldehyde and single isoquinoline isocyanide).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.15172767,0.2419216,1,,25/10/2020,,,-1,4,FALSE,287,11,145,19,19,MANUAL_POSSIBLY,9.752380952,10.92444286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-1,DAR-DIA-0d514e7d,COc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.313789757,0.36899754,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-2,DAR-DIA-0d514e7d,COc1cc(Cl)cc2c1OC[C@@H](C)[C@H]2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.313789757,0.36899754,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-4,DAR-DIA-0d514e7d,C[C@H]1COc2c(OC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.470580826,0.4463574,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-5,DAR-DIA-0d514e7d,C[C@H]1COc2c(NC3CCCC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.481353133,0.69724065,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-6,DAR-DIA-0d514e7d,C[C@H]1COc2c(OC3CC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.461670811,0.4480148,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-7,DAR-DIA-0d514e7d,C[C@H]1COc2c(NC3CC3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.47918703,0.69648236,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-8,DAR-DIA-0d514e7d,C[C@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.273432458,0.36519048,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-9,DAR-DIA-0d514e7d,C[C@H]1COc2c(-c3ccccc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.266151595,0.6417204,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-10,DAR-DIA-0d514e7d,C[C@H]1COc2c(Nc3cnn(C)c3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.633019433,0.4453443,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-11,DAR-DIA-0d514e7d,C[C@@H]1COc2ccc(C#N)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.273432458,0.36519048,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-12,DAR-DIA-0d514e7d,C[C@H]1COc2c(-c3ccc(F)cc3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.437789788,0.6527075,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-13,DAR-DIA-0d514e7d,C[C@H]1COc2c(-c3ccc(F)cc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.322606724,0.64663,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-14,DAR-DIA-0d514e7d,C[C@H]1COc2c(-c3cccc(F)c3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.470061637,0.65912324,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-15,DAR-DIA-0d514e7d,C[C@H]1COc2c(-c3cc(F)ccc3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.446779477,0.6565051,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-16,DAR-DIA-0d514e7d,C[C@H]1COc2c(-c3ccccc3F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.361743179,0.64895713,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-17,DAR-DIA-0d514e7d,C[C@H]1COc2c(-c3cc(F)cc(F)c3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.483969657,0.6554316,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-18,DAR-DIA-0d514e7d,C[C@H]1COc2c(OC(F)(F)F)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.521308957,0.4578869,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-19,DAR-DIA-0d514e7d,C[C@H]1COc2c(OC(C)(C)C)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.512610605,0.5286417,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-20,DAR-DIA-0d514e7d,C[C@H]1COc2c(cc(Cl)cc2N2CCOCC2)[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.457762364,0.44724858,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-21,DAR-DIA-0d514e7d,C[C@H]1COc2c(cc(Cl)cc2N2CCNCC2)[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.529888518,0.70126164,,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-22,DAR-DIA-0d514e7d,C[C@H]1COc2c(cc(Cl)cc2N2CCN(C)CC2)[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.458378797,0.4416127,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-23,DAR-DIA-0d514e7d,C[C@H]1COc2c(cc(Cl)cc2N2CCCC2)[C@@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.40485837,0.4487612,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-24,DAR-DIA-0d514e7d,CC(C)Cc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.459025496,0.44430742,4,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-25,DAR-DIA-0d514e7d,COc1cc(Cl)cc2c1OC[C@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.569095007,0.40132275,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-26,DAR-DIA-0d514e7d,COc1cc(Cl)cc2c1OC[C@@H](C)[C@@]2(C)C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.569095007,0.40132275,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-27,DAR-DIA-0d514e7d,COc1cc(Cl)cc2c1OCC(C)(C)[C@@]2(C)C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.377427822,0.3719313,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-28,DAR-DIA-0d514e7d,C[C@H]1COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.42343605,0.38951606,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-29,DAR-DIA-0d514e7d,C[C@@H]1COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.42343605,0.38951606,3,,25/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-30,DAR-DIA-0d514e7d,CC1(C)COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.23805798,0.36200485,3,,26/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-31,DAR-DIA-0d514e7d,CC1CCOC2C=CC(Cl)=CC2C1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,,FALSE,FALSE,4.033681495,1,,,26/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-32,DAR-DIA-0d514e7d,O=C(Nc1cncc2ccccc12)C1C2C=C(Cl)C=CC2OCC2CC21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,,FALSE,FALSE,4.243780411,1,,,26/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-33,DAR-DIA-0d514e7d,O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2OC2CC21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.459903532,0.44333157,3,,26/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-34,DAR-DIA-0d514e7d,C[C@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.095022769,0.29316345,1,,26/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-35,DAR-DIA-0d514e7d,C[C@@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.095022769,0.29316345,1,,26/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0d514e7d-36,DAR-DIA-0d514e7d,CC1(C)Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-8a69d52e-5/MAT-POS-8a69d52e-6/MAT-POS-f7918075-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.994562974,0.31648952,3,,26/10/2020,,,-1,4,FALSE,837,35,72,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-67d4a29a-1,MIC-UNK-67d4a29a,CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(Cl)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Simplified versions of MIC-UNK-50cce87d as N-methyl substituent shouldn't decrease potency in this case.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.336538353,0.096660376,1,,26/10/2020,,,-1,4,FALSE,287,4,106,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-67d4a29a-2,MIC-UNK-67d4a29a,CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(F)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Simplified versions of MIC-UNK-50cce87d as N-methyl substituent shouldn't decrease potency in this case.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.367604862,0.09582901,1,,26/10/2020,,,-1,4,FALSE,287,4,106,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-67d4a29a-3,MIC-UNK-67d4a29a,Cc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Simplified versions of MIC-UNK-50cce87d as N-methyl substituent shouldn't decrease potency in this case.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.341912791,0.090583,1,,26/10/2020,,,-1,4,FALSE,287,4,106,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-67d4a29a-4,MIC-UNK-67d4a29a,COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Simplified versions of MIC-UNK-50cce87d as N-methyl substituent shouldn't decrease potency in this case.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.341526695,0.16772299,1,,26/10/2020,,,-1,4,FALSE,287,4,106,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-1,ERI-UCB-d6de1f3c,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,TRUE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,15.8,4.801342913,,x12679,x12679,,Quinolone,,quinolones,FALSE,FALSE,2.192006082,0,0,27/10/2020,27/10/2020,02/11/2020,09/12/2020,5,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-2,ERI-UCB-d6de1f3c,O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1,,Eric Jnoff,FALSE,TRUE,TRUE,TRUE,TRUE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,9.19,5.036684489,,P0018,P0018,,Isoquinoline,,,FALSE,FALSE,2.191372259,0,0,27/10/2020,27/10/2020,02/11/2020,09/12/2020,5,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-3,ERI-UCB-d6de1f3c,O=C(c1cc(=O)[nH]c2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CC2CCCCC2)C1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,,,,,,,,,quinolones,FALSE,FALSE,3.057663755,0.3278654,2,,27/10/2020,,,-1,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-4,ERI-UCB-d6de1f3c,O=C(c1cc(=O)[nH]c2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CN2CCCCC2)C1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,,,,,,,,,quinolones,FALSE,FALSE,3.007150725,0.33844045,3,,27/10/2020,,,-1,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-5,ERI-UCB-d6de1f3c,O=C(c1cncc2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CC2CCCCC2)C1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,,,,,,,,,,FALSE,FALSE,3.053812386,0.3278834,2,,27/10/2020,,,-1,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-6,ERI-UCB-d6de1f3c,O=C(c1cncc2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CN2CCCCC2)C1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,,,,,,,,,,FALSE,FALSE,3.002247001,0.33705923,3,,27/10/2020,,,-1,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-7,ERI-UCB-d6de1f3c,CC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,,,,,,,,,,FALSE,FALSE,2.807827434,0.20172301,1,,27/10/2020,,,-1,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-d6de1f3c-8,ERI-UCB-d6de1f3c,CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CC(=O)N1c1cccc(Cl)c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine scaffold.,,,,,,,,,quinolones,FALSE,FALSE,2.80516748,0.20564546,1,,27/10/2020,,,-1,4,FALSE,117,8,101,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-d1255a91-1,MAR-UCB-d1255a91,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)c2cnoc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine series.,,,,,,,,,quinolones,FALSE,FALSE,2.78988635,0.2581404,2,,27/10/2020,,,-1,4,FALSE,120,2,99,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-d1255a91-2,MAR-UCB-d1255a91,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)c2cn[nH]c21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine series.,,,,,,,,,quinolones,FALSE,FALSE,2.723278108,0.25087392,2,,27/10/2020,,,-1,4,FALSE,120,2,99,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-eb340134-1,VLA-UCB-eb340134,O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine series.,,,,,,,,,quinolones,FALSE,FALSE,2.793788693,0.25736395,1,,27/10/2020,,,-1,4,FALSE,146,4,99,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-eb340134-2,VLA-UCB-eb340134,C[C@@]1(c2cccc(Cl)c2)CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine series.,,,,,,,,,quinolones,FALSE,FALSE,2.97655879,0.2614237,2,,27/10/2020,,,-1,4,FALSE,146,4,99,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-eb340134-3,VLA-UCB-eb340134,O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine series.,,,,,,,,,quinolones,FALSE,FALSE,2.776274387,0.21277101,1,,27/10/2020,,,-1,4,FALSE,146,4,99,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-eb340134-4,VLA-UCB-eb340134,O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Pick up Glu166 interaction via linker to replicate interaction seen in the amino pyridine series.,,,,,,,,,quinolones,FALSE,FALSE,2.300505997,0.09290143,1,,27/10/2020,,,-1,4,FALSE,146,4,99,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SKY-OHS-790853a8-1,SKY-OHS-790853a8,CCC(C)C(NC(=O)c1cc(C(C)(C)C)c[nH]1)C(=O)NC(CCC(=O)N1CC1c1ccc(F)cc1)C(=O)C(C)O,,Skylar Ferrara,FALSE,FALSE,FALSE,FALSE,FALSE,This structure is based on the new Pfizer lead of ketone-based inhibitors of the 3CL proteases. By eye from their crystal structure,,,,,,,,,,FALSE,FALSE,4.285967258,0.6337272,5,,27/10/2020,,,-1,4,FALSE,2,1,133,22,22,MANUAL_POSSIBLY,7.249565217,10.38559565,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SKY-OHS-b36f3c04-1,SKY-OHS-b36f3c04,CN1CCN(CCC(=O)c2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)CC1,,Skylar Ferrara,FALSE,FALSE,FALSE,FALSE,FALSE,Based on Opaganib,,,,,,,,,,FALSE,FALSE,2.312851246,0.20327443,1,,27/10/2020,,,-1,4,FALSE,2,1,19,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-1,NAU-LAT-2fed8305,CC(C)(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.205519655,0.08478802,1,,27/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-2,NAU-LAT-2fed8305,O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.204516696,0.053461973,0,,27/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-3,NAU-LAT-2fed8305,O=C(CN1CCC=C(Cl)C1)Nc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55681386,0.12945789,1,,27/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-4,NAU-LAT-2fed8305,O=C(CN1CCC=C(F)C1)Nc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.548083974,0.12975669,1,,27/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-5,NAU-LAT-2fed8305,O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.372901472,0.08579929,1,,27/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-6,NAU-LAT-2fed8305,O=C(Cc1ccc(Cl)s1)Nc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.145898554,0.054272987,0,,28/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-7,NAU-LAT-2fed8305,O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)COC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.449527787,0.08690914,1,,28/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-8,NAU-LAT-2fed8305,O=C(Cc1cncc2ccccc12)Nc1ccc(Cl)s1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.291782108,0.08577886,1,,28/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-2fed8305-9,NAU-LAT-2fed8305,O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,"Activities of compounds MAT-POS-0c8fa4a7-1; VLA-UCB-1dbca3b4-15; ALP-POS-477dc5b7-1 suggest that electronics at 2 and 3 positions (para and meta to Cl) are not that significant and the activity could be improved by restricting the conformations and the position of the aromatic ring plane and/or improving on the C-Cl direction Simplifying the Cl-Aryl moiety can also be useful in future designs as it reduces the molecules to achiral (easier synthesis, no need for racemate/one stereoisomer testing etc)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.490326405,0.21523036,2,,28/10/2020,,,-1,4,FALSE,172,9,504,76,76,MANUAL_POSSIBLY,36.29195122,15.21357805,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-a69c159d-1,JOH-SUS-a69c159d,Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12,,John Sussex University,FALSE,FALSE,FALSE,FALSE,FALSE,"Aldehyde oxidase is a hard-to-predict metabolic fate of many pyridine, quinoline-type systems (C=N usually oxidised). Many compound withdrawn after marketing due to adverse events, hard to show in cross-species models. Baran litmus test, by adding CHF2 (simple LC-MS test) predicts A. O. liability. https://pubs. acs. org/doi/10. 1021/jm4017976. We do this in our lab. Send us some model substrates and we can check and, to boot, we also then make the CHF2 compound, which can be sent back for assay, if you like!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.782669692,0.16060466,1,,28/10/2020,,,-1,4,FALSE,7,7,556,87,87,MANUAL_POSSIBLY,7.681979346,11.07328898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-a69c159d-2,JOH-SUS-a69c159d,O=C(Nc1cnc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21,,John Sussex University,FALSE,FALSE,FALSE,FALSE,FALSE,"Aldehyde oxidase is a hard-to-predict metabolic fate of many pyridine, quinoline-type systems (C=N usually oxidised). Many compound withdrawn after marketing due to adverse events, hard to show in cross-species models. Baran litmus test, by adding CHF2 (simple LC-MS test) predicts A. O. liability. https://pubs. acs. org/doi/10. 1021/jm4017976. We do this in our lab. Send us some model substrates and we can check and, to boot, we also then make the CHF2 compound, which can be sent back for assay, if you like!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.952938922,0.20661639,1,,28/10/2020,,,-1,4,FALSE,7,7,556,87,87,MANUAL_POSSIBLY,7.681979346,11.07328898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-a69c159d-3,JOH-SUS-a69c159d,O=C(Nc1cnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21,,John Sussex University,FALSE,FALSE,FALSE,FALSE,FALSE,"Aldehyde oxidase is a hard-to-predict metabolic fate of many pyridine, quinoline-type systems (C=N usually oxidised). Many compound withdrawn after marketing due to adverse events, hard to show in cross-species models. Baran litmus test, by adding CHF2 (simple LC-MS test) predicts A. O. liability. https://pubs. acs. org/doi/10. 1021/jm4017976. We do this in our lab. Send us some model substrates and we can check and, to boot, we also then make the CHF2 compound, which can be sent back for assay, if you like!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.044807055,0.20656636,1,,28/10/2020,,,-1,4,FALSE,7,7,556,87,87,MANUAL_POSSIBLY,7.681979346,11.07328898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-a69c159d-4,JOH-SUS-a69c159d,O=C(Nc1cnc(C(F)(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21,,John Sussex University,FALSE,FALSE,FALSE,FALSE,FALSE,"Aldehyde oxidase is a hard-to-predict metabolic fate of many pyridine, quinoline-type systems (C=N usually oxidised). Many compound withdrawn after marketing due to adverse events, hard to show in cross-species models. Baran litmus test, by adding CHF2 (simple LC-MS test) predicts A. O. liability. https://pubs. acs. org/doi/10. 1021/jm4017976. We do this in our lab. Send us some model substrates and we can check and, to boot, we also then make the CHF2 compound, which can be sent back for assay, if you like!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.035576244,0.2567826,1,,28/10/2020,,,-1,4,FALSE,7,7,556,87,87,MANUAL_POSSIBLY,7.681979346,11.07328898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-a69c159d-5,JOH-SUS-a69c159d,O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,,John Sussex University,FALSE,FALSE,FALSE,FALSE,FALSE,"Aldehyde oxidase is a hard-to-predict metabolic fate of many pyridine, quinoline-type systems (C=N usually oxidised). Many compound withdrawn after marketing due to adverse events, hard to show in cross-species models. Baran litmus test, by adding CHF2 (simple LC-MS test) predicts A. O. liability. https://pubs. acs. org/doi/10. 1021/jm4017976. We do this in our lab. Send us some model substrates and we can check and, to boot, we also then make the CHF2 compound, which can be sent back for assay, if you like!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.085130481,0.34057233,2,,28/10/2020,,,-1,4,FALSE,7,7,556,87,87,MANUAL_POSSIBLY,7.681979346,11.07328898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-a69c159d-6,JOH-SUS-a69c159d,O=C(Nc1c(F)nc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21,,John Sussex University,FALSE,FALSE,FALSE,FALSE,FALSE,"Aldehyde oxidase is a hard-to-predict metabolic fate of many pyridine, quinoline-type systems (C=N usually oxidised). Many compound withdrawn after marketing due to adverse events, hard to show in cross-species models. Baran litmus test, by adding CHF2 (simple LC-MS test) predicts A. O. liability. https://pubs. acs. org/doi/10. 1021/jm4017976. We do this in our lab. Send us some model substrates and we can check and, to boot, we also then make the CHF2 compound, which can be sent back for assay, if you like!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.120247321,0.27241883,2,,28/10/2020,,,-1,4,FALSE,7,7,556,87,87,MANUAL_POSSIBLY,7.681979346,11.07328898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-a69c159d-7,JOH-SUS-a69c159d,O=C(Nc1c(F)nc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,,John Sussex University,FALSE,FALSE,FALSE,FALSE,FALSE,"Aldehyde oxidase is a hard-to-predict metabolic fate of many pyridine, quinoline-type systems (C=N usually oxidised). Many compound withdrawn after marketing due to adverse events, hard to show in cross-species models. Baran litmus test, by adding CHF2 (simple LC-MS test) predicts A. O. liability. https://pubs. acs. org/doi/10. 1021/jm4017976. We do this in our lab. Send us some model substrates and we can check and, to boot, we also then make the CHF2 compound, which can be sent back for assay, if you like!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.234073567,0.5647345,,,28/10/2020,,,-1,4,FALSE,7,7,556,87,87,MANUAL_POSSIBLY,7.681979346,11.07328898,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-1b27fa5e-1,JOH-UNI-1b27fa5e,O=C(Nc1cnnc2ccccc12)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Cut down aryl group, change heterocycle.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.820576095,0.15800989,1,,28/10/2020,,,-1,4,FALSE,251,7,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-1b27fa5e-2,JOH-UNI-1b27fa5e,O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Cut down aryl group, change heterocycle.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.898391479,0.15811427,1,,28/10/2020,,,-1,4,FALSE,251,7,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-1b27fa5e-3,JOH-UNI-1b27fa5e,O=C(Nc1nnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Cut down aryl group, change heterocycle.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.140965896,0.24278758,2,,28/10/2020,,,-1,4,FALSE,251,7,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-1b27fa5e-4,JOH-UNI-1b27fa5e,O=C(Nc1c(F)nnc2ccccc12)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Cut down aryl group, change heterocycle.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.995288922,0.25953662,2,,28/10/2020,,,-1,4,FALSE,251,7,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-1b27fa5e-5,JOH-UNI-1b27fa5e,Cc1c(C(F)F)ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1Cl,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Cut down aryl group, change heterocycle.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.31594628,0.31610745,1,,28/10/2020,,,-1,4,FALSE,251,7,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-1b27fa5e-6,JOH-UNI-1b27fa5e,O=C(Nc1cnc(C(F)F)c(Cl)c1Cl)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Cut down aryl group, change heterocycle.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.264215846,0.28396034,1,,28/10/2020,,,-1,4,FALSE,251,7,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-1b27fa5e-7,JOH-UNI-1b27fa5e,O=C(Nc1cnc(C(F)F)cc1Cl)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Cut down aryl group, change heterocycle.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.123459411,0.21596284,1,,28/10/2020,,,-1,4,FALSE,251,7,42,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8d5af1ef-1,MAT-POS-8d5af1ef,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Quick analog to test since Br analog is in stock. One step,1.12,5.950781977,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.841152384,0,0,30/10/2020,30/10/2020,30/10/2020,25/11/2020,4,4,FALSE,862,1,60,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAL-UNK-89ac5983-1,CAL-UNK-89ac5983,Oc1c(Cl)cc(Cl)c2cccnc12,,Caleb Thomas,FALSE,FALSE,FALSE,FALSE,FALSE,"Hello COVID Moonshot, you've probably already seen this paper (""Repositioning of 8565 Existing Drugs for COVID-19"", Gao et al. , https://www. ncbi. nlm. nih. gov/pmc/articles/PMC7313673/), but some researchers used machine learning to predict the binding affinities for lots of pre-approved drugs to the SARS-CoV-2 3CL protease. They used this to come up with a list of candidate drugs that they predict will bind to the protease with high affinity. I've submitted ""chloroxine"" as an example drug, but there are many more listed in the paper. I'm not affiliated with these researchers in any way, but just wanted to bring this paper to your attention in case you hadn't seen it :) Cheers, Caleb.",,,,,,,,,,FALSE,FALSE,2.070312827,0,0,,30/10/2020,,,-1,4,FALSE,1,1,692,119,119,DOCKING,12.77128364,10.48676915,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c2bc0d80-1,BEN-BAS-c2bc0d80,O=C(Nc1cncc2ccccc12)C1CC=Nc2ccc(Cl)cc21,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,3D Modeling (MOE). Decreasing conformational strain and rotatable bonds while increasing H-bonding potential,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.156624227,0.73465484,,,30/10/2020,,,-1,4,FALSE,26,8,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c2bc0d80-2,BEN-BAS-c2bc0d80,O=C(Nc1cncc2ccccc12)C1OC=Nc2ccc(Cl)cc21,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,3D Modeling (MOE). Decreasing conformational strain and rotatable bonds while increasing H-bonding potential,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.317583787,0.7847657,,,30/10/2020,,,-1,4,FALSE,26,8,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c2bc0d80-3,BEN-BAS-c2bc0d80,O=C1N(c2cncc3ccccc23)NCC12CCOc1ccc(Cl)cc12,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,3D Modeling (MOE). Decreasing conformational strain and rotatable bonds while increasing H-bonding potential,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.801451623,0.33320382,2,,30/10/2020,,,-1,4,FALSE,26,8,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c2bc0d80-4,BEN-BAS-c2bc0d80,O=C(Nc1cncc2ccccc12)C1CC=Nc2c1[nH]c(Cl)cc2=O,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,3D Modeling (MOE). Decreasing conformational strain and rotatable bonds while increasing H-bonding potential,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.672679307,0.76906633,,,30/10/2020,,,-1,4,FALSE,26,8,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c2bc0d80-5,BEN-BAS-c2bc0d80,O=C(Nc1cncc2ccccc12)C1CCOc2c1[nH]c(Cl)cc2=O,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,3D Modeling (MOE). Decreasing conformational strain and rotatable bonds while increasing H-bonding potential,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.373936999,0.40257052,4,,30/10/2020,,,-1,4,FALSE,26,8,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c2bc0d80-6,BEN-BAS-c2bc0d80,O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Benjamin Merget,FALSE,TRUE,TRUE,TRUE,TRUE,3D Modeling (MOE). Decreasing conformational strain and rotatable bonds while increasing H-bonding potential. Cyclization side product from Enamine synthesis.,,,,P0207,P0207,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.525504885,0.3382426,2,,30/10/2020,,11/02/2021,5,4,FALSE,26,8,327,135,135,MANUAL_POSSIBLY,47.44007407,24.83590741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-c2bc0d80-7,BEN-BAS-c2bc0d80,CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12,,Benjamin Merget,FALSE,TRUE,TRUE,TRUE,TRUE,3D Modeling (MOE). Decreasing conformational strain and rotatable bonds while increasing H-bonding potential,0.563,6.249491605,,P0765,P0765,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.71461811,0.32842278,2,30/10/2020,30/10/2020,17/11/2020,10/03/2021,6,4,FALSE,26,8,110,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-5c03e89e-1,BEN-BAS-5c03e89e,CC(C)(O)C1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,3D Modeling. Tertiary alcohol mediates H-bond from amide NH to backbone carbonyl,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.376936682,0.48582634,3,,30/10/2020,,,-1,4,FALSE,26,2,82,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-BAS-5c03e89e-2,BEN-BAS-5c03e89e,CC(C)(O)C1C=Nc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,Benjamin Merget,FALSE,FALSE,FALSE,FALSE,FALSE,3D Modeling. Tertiary alcohol mediates H-bond from amide NH to backbone carbonyl,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.638693839,0.84261316,,,30/10/2020,,,-1,4,FALSE,26,2,82,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9ffaa625-1,MIC-UNK-9ffaa625,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CC2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinoline decreases activity, but maybe something smaller will work, like abandoned 4-cyclopropylpyridine.",,,,,,,,,Ugi,FALSE,FALSE,3.189771284,0.24711551,1,,30/10/2020,,,-1,4,FALSE,287,2,108,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9ffaa625-2,MIC-UNK-9ffaa625,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CCC2)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinoline decreases activity, but maybe something smaller will work, like abandoned 4-cyclopropylpyridine.",,,,,,,,,,FALSE,FALSE,3.219511619,0.24652807,1,,30/10/2020,,,-1,4,FALSE,287,2,108,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-40a53a3c-1,BRU-THA-40a53a3c,CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"reference standard, Ugi co-crystal structure 6W63 published in March from NIH.",,,,,,,,,Ugi,FALSE,FALSE,3.184856249,0,0,,30/10/2020,,,-1,4,FALSE,113,1,80,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-f51e3bbc-1,JOH-UNI-f51e3bbc,O=C(Nc1c[nH]c(=O)c2ccccc12)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,Tautomers and locked tautomers of possible A. O. metabolites of VLA-UCB3b415.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.801723538,0,0,31/10/2020,31/10/2020,04/11/2020,25/11/2020,4,4,FALSE,251,4,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-f51e3bbc-2,JOH-UNI-f51e3bbc,COc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,Tautomers and locked tautomers of possible A. O. metabolites of VLA-UCB3b415.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.848122099,0.16104172,1,,31/10/2020,,,-1,4,FALSE,251,4,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-f51e3bbc-3,JOH-UNI-f51e3bbc,O=C(Nc1c(O)ncc2ccccc12)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,Tautomers and locked tautomers of possible A. O. metabolites of VLA-UCB3b415.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.978461999,0.20659216,1,,31/10/2020,,,-1,4,FALSE,251,4,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-f51e3bbc-4,JOH-UNI-f51e3bbc,COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,Tautomers and locked tautomers of possible A. O. metabolites of VLA-UCB3b415.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.906702407,0.23182188,2,,31/10/2020,,,-1,4,FALSE,251,4,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fede743-1,JOH-UNI-6fede743,O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"As suggested by PWK, look at AO metabolism on an easier substrate rather than having to resolve enantiomers Happy to try these out in our lab and report results back (LC MS)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.248348189,0.09173096,1,,31/10/2020,,,-1,4,FALSE,251,4,174,32,32,MANUAL_POSSIBLY,64.63121212,18.04080303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fede743-2,JOH-UNI-6fede743,O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"As suggested by PWK, look at AO metabolism on an easier substrate rather than having to resolve enantiomers Happy to try these out in our lab and report results back (LC MS)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.299334614,0.16885431,2,,01/11/2020,,,-1,4,FALSE,251,4,174,32,32,MANUAL_POSSIBLY,64.63121212,18.04080303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fede743-4,JOH-UNI-6fede743,O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"As suggested by PWK, look at AO metabolism on an easier substrate rather than having to resolve enantiomers Happy to try these out in our lab and report results back (LC MS)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.158217863,0.09033053,1,,01/11/2020,,,-1,4,FALSE,251,4,174,32,32,MANUAL_POSSIBLY,64.63121212,18.04080303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6fede743-5,JOH-UNI-6fede743,O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccc(F)cc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"As suggested by PWK, look at AO metabolism on an easier substrate rather than having to resolve enantiomers Happy to try these out in our lab and report results back (LC MS)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.422945302,0.18608333,2,,01/11/2020,,,-1,4,FALSE,251,4,174,32,32,MANUAL_POSSIBLY,64.63121212,18.04080303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-4b8a177c-1,ALP-UNI-4b8a177c,O=C(Nc1cncc2ccccc12)C1CCOc2c(O)ccc(Cl)c21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Side product.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.037413922,0,0,,01/11/2020,,12/11/2020,4,4,FALSE,893,1,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8922bd3c-1,PET-UNK-8922bd3c,O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,SAR reference to establish whether potency benefit of 4-quinolinyl over 3-(4-methylpyridyl) is maintained when amide is 'flipped'. I'll provide the notes for this submission as a reply since this allows links to compounds to be inserted into text,6.47,5.189095719,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.846034037,0,0,02/11/2020,02/11/2020,03/11/2020,17/11/2020,4,4,FALSE,620,1,247,40,40,MANUAL,17.93857143,13.2675,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-1,ALP-POS-780445ae,Cc1ccncc1C(C(=O)NCCN1CCOCC1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.392492543,0.33438513,3,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-2,ALP-POS-780445ae,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCOCC2)c2cncc3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.409218918,0.19096899,1,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-3,ALP-POS-780445ae,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cc[nH]n1)c1csc(C(C)(C)C)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.720940252,0.336941,3,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-4,ALP-POS-780445ae,CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1csc(C(C)(C)C)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.411890693,0.28646034,2,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-5,ALP-POS-780445ae,N#Cc1ccc(N(C(=O)c2cc[nH]n2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.107962386,0.17127697,1,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-6,ALP-POS-780445ae,N#Cc1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.111589563,0.16645409,1,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-7,ALP-POS-780445ae,O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1c(O)ccc2c1CCCC2)C(=O)c1ncc[nH]1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.239041041,0.30393478,2,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-8,ALP-POS-780445ae,O=C(Nc1ccccc1)C(c1cccnc1)N(C(=O)c1ncc[nH]1)c1ccc(-c2n[nH]c3c2COCC3)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.427550359,0.3263178,3,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-9,ALP-POS-780445ae,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)C1CCCO1)c1ccc(-c2n[nH]c3c2COCC3)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,,FALSE,FALSE,3.72564042,0.33312362,2,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-780445ae-10,ALP-POS-780445ae,CC(=O)c1ccc(N(C(=O)C2CCCO2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Merging the Ugis to get data on the interactions,,,,,,,,,Ugi,FALSE,FALSE,3.220616561,0.32276684,2,,02/11/2020,,,-1,4,FALSE,893,10,50,9,9,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-0732ac76-1,WIL-UNI-0732ac76,COc1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCN(C)C)c2nn(C)c3ccccc23)cc1OCCO,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,GP modelling of the Ugi data,,,,,,,,,,FALSE,FALSE,3.329855741,0.19666308,1,,02/11/2020,,,-1,4,FALSE,104,2,30,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-0732ac76-2,WIL-UNI-0732ac76,COC(=O)C(C)(CN(C(=O)c1ccncc1)C(C(=O)Nc1ccccc1)c1cncc2ccccc12)c1ccccc1F,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,GP modelling of the Ugi data,,,,,,,,,,FALSE,FALSE,3.566239896,0.33029154,2,,02/11/2020,,,-1,4,FALSE,104,2,30,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-a1f3a927-1,FRA-DIA-a1f3a927,C=C(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"Naive suggestion for covalentising the current best 3-aminopyridine, MAT-POS-b3e365b9-1, by dangling a ketone next to Cys145, where there appears to be space. https://fragalysis. diamond. ac. uk/viewer/react/projects/302/242.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.107867769,0.27119577,3,,02/11/2020,,,-1,4,FALSE,18,1,225,32,32,MANUAL_POSSIBLY,11.1352381,12.5583619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-1,EDG-MED-21720aac,COC(=O)C1(O)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.042955043,0.17843902,0,,03/11/2020,02/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-2,EDG-MED-21720aac,COC(=O)C1(N)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.110785462,0.17922533,0,,03/11/2020,02/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-3,EDG-MED-21720aac,COC(=O)C1(C=O)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.372323172,0.28649002,2,,03/11/2020,02/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-4,EDG-MED-21720aac,C=CCC1(C(=O)OC)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.236766497,0.21371159,1,,03/11/2020,02/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-5,EDG-MED-21720aac,COC(=O)C1(CO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.122488474,0.21008636,1,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-6,EDG-MED-21720aac,COC(=O)C1(CCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.186853882,0.29294893,2,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-7,EDG-MED-21720aac,COC(=O)C1(CCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.139507312,0.25062263,2,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-8,EDG-MED-21720aac,COC(=O)C1(CN)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.169692075,0.2881533,2,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-9,EDG-MED-21720aac,COC(=O)C1(CCN)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.220162189,0.24908048,1,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-10,EDG-MED-21720aac,COC(=O)C1(CCCN)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.165592943,0.23946646,1,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-11,EDG-MED-21720aac,COC(=O)C1(CC(=O)O)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.079142251,0.250764,2,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-21720aac-12,EDG-MED-21720aac,COC(=O)C1(CCC(=O)O)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediates for exploration of P1' through benzopyran extension libraries.,,,,,,,,,,FALSE,FALSE,3.092207118,0.24032035,2,,03/11/2020,17/11/2020,,-1,4,FALSE,770,12,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a1bdc92a-1,ALP-POS-a1bdc92a,CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Breadcrumbs from a synthetic route,,,,,,,,,,FALSE,FALSE,2.245679868,0,0,,03/11/2020,,17/11/2020,4,4,FALSE,893,1,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a96089-1,ALP-POS-c3a96089,Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Benzotriazole series, with isoquinoline and getting rid of thiophene and 1,4-dianiline.",8.09,5.092051478,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.417116614,0,0,04/11/2020,04/11/2020,04/11/2020,25/11/2020,4,4,FALSE,893,5,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a96089-2,ALP-POS-c3a96089,Cc1ccc(N(Cc2cscn2)C(=O)Cc2cncc3ccccc23)nc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Benzotriazole series, with isoquinoline and getting rid of thiophene and 1,4-dianiline.",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.625744852,0.13037668,1,04/11/2020,04/11/2020,04/11/2020,21/12/2020,5,4,FALSE,893,5,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a96089-3,ALP-POS-c3a96089,CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Benzotriazole series, with isoquinoline and getting rid of thiophene and 1,4-dianiline.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.420140672,0.13349274,1,,04/11/2020,04/11/2020,,-1,4,FALSE,893,5,89,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a96089-4,ALP-POS-c3a96089,CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Benzotriazole series, with isoquinoline and getting rid of thiophene and 1,4-dianiline. Attempts to improve synthetic ease of.",0.669,6.174573882,,P0186,P0186,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.44110104,0,0,04/11/2020,04/11/2020,14/12/2020,03/02/2021,5,4,FALSE,893,5,265,106,106,MANUAL_POSSIBLY,36.4009434,23.79032642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-25b4df59-1,ALP-POS-25b4df59,Cc1ccc(N(Cc2cc[nH]n2)C(=O)Cc2cncc3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Benzotriazole series, now varying P2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.683202885,0.0856279,1,,04/11/2020,,,-1,4,FALSE,893,2,39,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-25b4df59-2,ALP-POS-25b4df59,Cc1ccc(N(Cc2c[nH]cn2)C(=O)Cc2cncc3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Benzotriazole series, now varying P2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55645975,0.08563108,1,,04/11/2020,,,-1,4,FALSE,893,2,39,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b3306dea-1,ALP-POS-b3306dea,Cc1nnc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)s1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Fragment merge with x0395A.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.448216092,0.12991095,1,,04/11/2020,,,-1,4,FALSE,893,1,29,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-43fe65f4-1,MAT-POS-43fe65f4,COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Other enantiomer of EDJ-MED-e4b030d8-7 that was also synthesized.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.924663637,0.16261673,1,,04/11/2020,,04/11/2020,4,4,FALSE,862,1,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-1e03c142-1,NIR-THE-1e03c142,O=C1C(c2cncc3ccccc23)=CCCC12CCOc1ccc(Cl)cc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,Covalent variant that might also stabilize the active binding conformation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.712020127,0.44071493,5,,04/11/2020,,,-1,4,FALSE,491,1,76,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-bbe8e3da-1,EDJ-MED-bbe8e3da,COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3Oc3ccn[nH]3)c12,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Potency improvements on EDJ-MED-6af13d92-3 see crystal structure x2910.,,,,,,,,,quinolones,FALSE,FALSE,2.632183704,0.32203376,3,,04/11/2020,07/11/2020,,-1,4,FALSE,770,4,73,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-bbe8e3da-2,EDJ-MED-bbe8e3da,COc1cccc2[nH]c(=O)cc(C(=O)NCCOc3ccccc3OCC3CC3)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Potency improvements on EDJ-MED-6af13d92-3 see crystal structure x2910.,2.99,5.524328812,,,,,,,quinolones,FALSE,FALSE,2.271972959,0,0,05/11/2020,05/11/2020,07/11/2020,14/01/2021,5,4,FALSE,770,4,73,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-bbe8e3da-3,EDJ-MED-bbe8e3da,COc1ccc(F)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potency improvements on EDJ-MED-6af13d92-3 see crystal structure x2910.,,,,,,,,,quinolones,FALSE,FALSE,2.192510758,0.24146146,2,,05/11/2020,,,-1,4,FALSE,770,4,73,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-bbe8e3da-4,EDJ-MED-bbe8e3da,CNC(=O)COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potency improvements on EDJ-MED-6af13d92-3 see crystal structure x2910.,,,,,,,,,quinolones,FALSE,FALSE,2.290516116,0.32296407,3,,05/11/2020,,,-1,4,FALSE,770,4,73,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-4f474d93-1,BEN-DND-4f474d93,O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"lowering of LogD by introduction of additional N; previous SAR suggests may take slight (5 fold) hit on potency, but probably worth it given the logD gains (approx 1. 3 unit LogD gain based on Calc LogD).",3.1,5.508638306,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.967736974,0,0,05/11/2020,05/11/2020,07/11/2020,02/12/2020,5,4,FALSE,270,3,205,37,37,MANUAL_POSSIBLY,13.66720721,13.27421171,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-4f474d93-2,BEN-DND-4f474d93,O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"lowering of LogD by introduction of additional N; previous SAR suggests may take slight (5 fold) hit on potency, but probably worth it given the logD gains (approx 1. 3 unit LogD gain based on Calc LogD).",7.46,5.127261173,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.962077853,0,0,05/11/2020,05/11/2020,07/11/2020,14/01/2021,5,4,FALSE,270,3,205,37,37,MANUAL_POSSIBLY,13.66720721,13.27421171,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-4f474d93-3,BEN-DND-4f474d93,O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"lowering of LogD by introduction of additional N; previous SAR suggests may take slight (5 fold) hit on potency, but probably worth it given the logD gains (approx 1. 3 unit LogD gain based on Calc LogD).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.967736974,0.124176115,0,,05/11/2020,,,-1,4,FALSE,270,3,205,37,37,MANUAL_POSSIBLY,13.66720721,13.27421171,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f2e727cd-1,BEN-DND-f2e727cd,O=C(Nc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Lowering LogD of MAT-POS-b3e365b9-1 like componuds via a) urea instead of amide and b) moving ether / amine atom in semi-saturated ring further out.,11.4,4.943095149,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.289835222,0,0,05/11/2020,05/11/2020,07/11/2020,21/12/2020,5,4,FALSE,270,9,150,23,23,MANUAL_POSSIBLY,8.865384615,13.39091538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f2e727cd-2,BEN-DND-f2e727cd,O=C(Nc1cncc2ccccc12)N1CCNc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Lowering LogD of MAT-POS-b3e365b9-1 like componuds via a) urea instead of amide and b) moving ether / amine atom in semi-saturated ring further out.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.418903134,0.095213145,1,,05/11/2020,,,-1,4,FALSE,270,9,150,23,23,MANUAL_POSSIBLY,8.865384615,13.39091538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f2e727cd-3,BEN-DND-f2e727cd,CN1CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Lowering LogD of MAT-POS-b3e365b9-1 like componuds via a) urea instead of amide and b) moving ether / amine atom in semi-saturated ring further out.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.381008928,0.08853184,1,,05/11/2020,,,-1,4,FALSE,270,9,150,23,23,MANUAL_POSSIBLY,8.865384615,13.39091538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f2e727cd-4,BEN-DND-f2e727cd,O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Lowering LogD of MAT-POS-b3e365b9-1 like componuds via a) urea instead of amide and b) moving ether / amine atom in semi-saturated ring further out. Compounds that Khriesto made,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.925102688,0.31427017,3,,05/11/2020,16/11/2020,,-1,4,FALSE,270,9,369,146,146,MANUAL_POSSIBLY,50.10352113,25.02413662,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f2e727cd-5,BEN-DND-f2e727cd,O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,TRUE,Lowering LogD of MAT-POS-b3e365b9-1 like componuds via a) urea instead of amide and b) moving ether / amine atom in semi-saturated ring further out. Isolated intermediates / side products from synthesis at Enamine,1.95,5.709965389,,P0240,P0240,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.891559391,0.15674515,1,05/11/2020,05/11/2020,16/11/2020,17/02/2021,5,4,FALSE,270,9,439,176,176,MANUAL_POSSIBLY,61.51511628,26.58066512,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f2e727cd-6,BEN-DND-f2e727cd,CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Lowering LogD of MAT-POS-b3e365b9-1 like componuds via a) urea instead of amide and b) moving ether / amine atom in semi-saturated ring further out. Very simple library probing new position of N in the ring.,2.01,5.696803943,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.918988922,0,0,05/11/2020,05/11/2020,18/12/2020,17/03/2021,6,4,FALSE,270,9,427,168,168,MANUAL_POSSIBLY,58.47243902,26.40553415,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-1,BEN-DND-c852c98b,N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",2.75,5.560667306,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.984829791,0,0,05/11/2020,05/11/2020,16/11/2020,08/01/2021,5,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-2,BEN-DND-c852c98b,O=C(Nc1cncc2ccc(OC(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.033379812,0.26267868,2,,05/11/2020,,,-1,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-3,BEN-DND-c852c98b,CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.076992018,0.25686038,2,,05/11/2020,,,-1,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-4,BEN-DND-c852c98b,O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",0.176,6.754487332,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.923775461,0,0,05/11/2020,05/11/2020,07/11/2020,07/04/2021,6,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-5,BEN-DND-c852c98b,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,TRUE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",0.964,6.015922966,,P0124,P0124,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.970536127,0.33969715,3,05/11/2020,05/11/2020,07/11/2020,20/01/2021,5,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-6,BEN-DND-c852c98b,O=C(Nc1cncc2ccc(OC(F)F)cc12)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.017716962,0.15677476,1,,05/11/2020,,,-1,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-7,BEN-DND-c852c98b,O=C(Nc1cncc2ccc(C(F)F)cc12)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.085138923,0.30405924,2,,05/11/2020,,,-1,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-8,BEN-DND-c852c98b,O=C(Nc1cncc2c1COCC2)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.231885985,0.25092673,1,,05/11/2020,,,-1,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-9,BEN-DND-c852c98b,CN1CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.148752384,0.2504825,1,,05/11/2020,,,-1,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-c852c98b-10,BEN-DND-c852c98b,O=C(Nc1cncc2c1CNCC2)C1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,TRUE,"Based on structure the 6 position of the isoquinoline seems most amenable to functionalization - the ideas here are either bulletproofing this position for metabolism, or lowering log D, or both. Note some (e. g. phenol) could preempt 2nd phase metabolism, but experience suggests this occurs on case by case basis so still worth checking experimentally",6.16,5.210419288,,P0031,P0031,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.252975655,0.21650437,1,05/11/2020,05/11/2020,16/11/2020,08/01/2021,5,4,FALSE,270,10,354,56,56,MANUAL_POSSIBLY,14.94344156,11.66618831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-eff36d94-1,EDJ-MED-eff36d94,O=C(Nc1c[n+]([O-])cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"N oxide of MAT-POS-8e4737f4-2, potential active metabolite.",99.5,4.002176919,,x12723,x12723,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.123613922,0,0,05/11/2020,05/11/2020,07/11/2020,14/01/2021,5,4,FALSE,770,1,61,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fb4b7746-1,EDJ-MED-fb4b7746,Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Learning from MAT-POS-f7918075-8 aiming to reduce logP and metabolism on isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.147118484,0,0,,05/11/2020,17/11/2020,,-1,4,FALSE,770,4,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fb4b7746-2,EDJ-MED-fb4b7746,O=C(Nc1cncc2nc[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Learning from MAT-POS-f7918075-8 aiming to reduce logP and metabolism on isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.197813452,0.15855303,1,,05/11/2020,17/11/2020,,-1,4,FALSE,770,4,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fb4b7746-3,EDJ-MED-fb4b7746,O=C(Nc1cncc2[nH]c(=O)[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Learning from MAT-POS-f7918075-8 aiming to reduce logP and metabolism on isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.259545239,0,0,,05/11/2020,17/11/2020,,-1,4,FALSE,770,4,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fb4b7746-4,EDJ-MED-fb4b7746,Cn1c(=O)[nH]c2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Learning from MAT-POS-f7918075-8 aiming to reduce logP and metabolism on isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.208729822,0,0,,05/11/2020,17/11/2020,,-1,4,FALSE,770,4,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea1df7a8-1,JOH-UNI-ea1df7a8,O=C(Cc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"I like the design of BEN-DND-f2e727cd! Just an alternative, takes out one NH and is a ""flip"" of the lead molecule",6.05,5.218244625,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.272454342,0,0,05/11/2020,05/11/2020,07/11/2020,25/11/2020,4,4,FALSE,251,1,115,21,21,MANUAL_POSSIBLY,4.264,10.5725,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-966f8da6-2,ALP-POS-966f8da6,CC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,target GLN189. Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,0.936,6.028724151,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.85432174,0.2589115,1,06/11/2020,06/11/2020,07/11/2020,21/12/2020,5,4,FALSE,893,2,221,87,87,MANUAL_POSSIBLY,27.25487805,22.7234561,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-UNL-7577488f-1,CHR-UNL-7577488f,CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1,,Christopher Elliot Goe,FALSE,FALSE,FALSE,FALSE,FALSE,"Molecular Formula : C16H21NO3. MDPV acts as a stimulant and has been reported to produce effects similar to those of cocaine, methylphenidate, and amphetamines. [11] It was manufactured here in the states, under names such as ""White Lightning,"" which was the best. If you guys could create ""White Lightning,"" I'd like to sample it in bulk, if you don't mind, just email me, and I'll give you my shipping address. I'm a student from UNLV and Cardinal Stritch University, UNLV ID 2001073132. I won't advertise or tell anybody, I'm just curious actually as I was a former user and found that it help me with innovations and the like. https://pubchem. ncbi. nlm. nih. gov/compound/20111961",,,,,,,,,,FALSE,FALSE,2.689033986,0,0,,07/11/2020,,,-1,4,FALSE,1,1,681,122,122,MANUAL_POSSIBLY,9.117953281,10.14544828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b536971-1,MAT-POS-3b536971,COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"ERI-UCB-a0b0dbcb-2 and ALP-POS-05819dc4-1 with methoxy that was seen in EDJ-MED-6af13d92-3. Improve ALP-POS-05819dc4, 400nM permeability and potency. 5 position OMe adds ~ 3 fold potency, Me on chain amide to improve permeability. Makes matched square of compounds",0.874,6.058488567,,,,,,,quinolones,FALSE,FALSE,2.183391576,0,0,08/11/2020,08/11/2020,07/11/2020,02/12/2020,5,4,FALSE,862,3,543,223,223,MANUAL_POSSIBLY,74.44417476,28.41769223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b536971-2,MAT-POS-3b536971,COc1cccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,ERI-UCB-a0b0dbcb-2 and ALP-POS-05819dc4-1 with methoxy that was seen in EDJ-MED-6af13d92-3.,4.68,5.329754147,,,,,,,quinolones,FALSE,FALSE,2.177876775,0,0,08/11/2020,08/11/2020,07/11/2020,09/12/2020,5,4,FALSE,862,3,93,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-54c4bf04-1,MAT-POS-54c4bf04,O=C(NCC1COc2ccccc2O1)c1cc(=O)[nH]c2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Simple explorations of quinolone structures trying to pick up some potency, building off ideas in ERI-UCB-d6de1f3c.",,,,,,,,,quinolones,FALSE,FALSE,2.592573064,0.123111926,0,,08/11/2020,,,-1,4,FALSE,862,4,117,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-54c4bf04-2,MAT-POS-54c4bf04,COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Simple explorations of quinolone structures trying to pick up some potency, building off ideas in ERI-UCB-d6de1f3c.",,,,,,,,,,FALSE,FALSE,1.990207005,0.085583754,1,,08/11/2020,,,-1,4,FALSE,862,4,117,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-54c4bf04-3,MAT-POS-54c4bf04,O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Simple explorations of quinolone structures trying to pick up some potency, building off ideas in ERI-UCB-d6de1f3c.",1.6,5.795880017,,,,,,,,FALSE,FALSE,1.989273575,0,0,08/11/2020,08/11/2020,07/11/2020,25/11/2020,4,4,FALSE,862,4,117,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-54c4bf04-4,MAT-POS-54c4bf04,CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Simple explorations of quinolone structures trying to pick up some potency, building off ideas in ERI-UCB-d6de1f3c.",14.7,4.832682665,,,,,,,quinolones,FALSE,FALSE,2.648067994,0,0,08/11/2020,08/11/2020,07/11/2020,25/11/2020,4,4,FALSE,862,4,117,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-35d3f55a-1,MAT-POS-35d3f55a,COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Ring modifications on canonical quinolone hit.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.50355623,0,0,08/11/2020,08/11/2020,16/11/2020,02/12/2020,5,4,FALSE,862,2,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-35d3f55a-2,MAT-POS-35d3f55a,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2c1CCCC2,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Ring modifications on canonical quinolone hit.,,,,,,,,,,FALSE,FALSE,2.251055082,0.054771464,0,,08/11/2020,,,-1,4,FALSE,862,2,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4aa06b95-1,RAL-THA-4aa06b95,NC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,0.998,6.000869459,,P0056,P0056,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.947207854,0,0,08/11/2020,08/11/2020,01/12/2020,08/01/2021,5,4,FALSE,217,7,91,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4aa06b95-2,RAL-THA-4aa06b95,O=C(Nc1cncc2ccccc12)C1CCN(C(=O)CO)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.960641385,0.32801735,2,,08/11/2020,,,-1,4,FALSE,217,7,91,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4aa06b95-3,RAL-THA-4aa06b95,CNC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.978295231,0.32615367,2,,08/11/2020,,,-1,4,FALSE,217,7,91,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4aa06b95-4,RAL-THA-4aa06b95,CN(C)C(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.000684315,0.3287681,2,,08/11/2020,,,-1,4,FALSE,217,7,91,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4aa06b95-5,RAL-THA-4aa06b95,COCC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.929016371,0.3262698,2,,08/11/2020,,,-1,4,FALSE,217,7,91,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4aa06b95-6,RAL-THA-4aa06b95,O=C(Nc1cncc2ccccc12)C1CCN(CCO)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.910042642,0.32629484,2,,08/11/2020,,,-1,4,FALSE,217,7,91,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-4aa06b95-7,RAL-THA-4aa06b95,COCCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Follow up of ALP-POS-477dc5b7-2. Attempt to form hydrogen bond interaction(s) with Gln189,0.564,6.248720896,,P0578,P0578,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.895346513,0.32609954,2,08/11/2020,08/11/2020,18/12/2020,03/02/2021,5,4,FALSE,217,7,91,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-1,RAL-THA-8416115c,O=C(Nc1cncc2ccccc12)C1CCN(Cc2ccccc2)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,1.06,5.974694135,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.765933233,0.3260639,2,08/11/2020,08/11/2020,14/12/2020,20/01/2021,5,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-3,RAL-THA-8416115c,CCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.848319637,0.32599378,2,,08/11/2020,,,-1,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-4,RAL-THA-8416115c,CCCN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.856866311,0.32591707,2,,08/11/2020,,,-1,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-5,RAL-THA-8416115c,O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncc[nH]2)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,0.78,6.107905397,,P0122,P0122,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.131408048,0.32582572,2,08/11/2020,08/11/2020,18/12/2020,20/01/2021,5,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-6,RAL-THA-8416115c,O=C(Nc1cncc2ccccc12)C1CCN(Cc2ccn[nH]2)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,0.803,6.095284455,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.13582623,0.32602295,2,08/11/2020,08/11/2020,18/12/2020,20/01/2021,5,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-7,RAL-THA-8416115c,O=C(O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.899567731,0.32667652,2,,08/11/2020,,,-1,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-8,RAL-THA-8416115c,NC(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.933982346,0.32645613,2,,08/11/2020,,,-1,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-9,RAL-THA-8416115c,CN(C)C(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,2.54,5.595166283,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.983172217,0.317914,2,08/11/2020,08/11/2020,18/12/2020,03/02/2021,5,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-10,RAL-THA-8416115c,CNC(=O)CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.945811922,0.3268016,2,,08/11/2020,,,-1,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-12,RAL-THA-8416115c,O=C(Nc1cncc2ccccc12)C1CCN(Cc2nnn[nH]2)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.30199109,0.3258014,2,,08/11/2020,,,-1,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-13,RAL-THA-8416115c,O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncn[nH]2)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,1.4,5.853871964,,P0091,P0091,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.162415565,0,0,08/11/2020,08/11/2020,18/12/2020,20/01/2021,5,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8416115c-14,RAL-THA-8416115c,O=C(Nc1cncc2ccccc12)C1CCN(Cc2cnn[nH]2)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of ALP-POS-477dc5b7-2: Opportunistic SAR based on (likely) ease of synthesis from a common intermediate PLUS additional ideas to form hydrogen bond interaction(s) with Gln189,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.429048432,0.3258283,2,,08/11/2020,,,-1,4,FALSE,217,12,186,27,27,MANUAL_POSSIBLY,16.74483871,14.3424871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-45817b9b-1,MIC-UNK-45817b9b,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1,,Michal K,FALSE,TRUE,TRUE,TRUE,TRUE,Another attempt at interaction with Gln189.,,,,P0060,P0060,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.796485076,0,0,,08/11/2020,,14/01/2021,5,4,FALSE,287,2,45,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-45817b9b-2,MIC-UNK-45817b9b,CN1C(=O)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Another attempt at interaction with Gln189.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.851083704,0.17253458,1,,08/11/2020,,,-1,4,FALSE,287,2,45,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-1,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCOC1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.569313256,0.32015786,2,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-2,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CC2C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.87943661,0.36164597,2,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-3,BRU-THA-92256091,COC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.798600264,0.38054025,3,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-4,BRU-THA-92256091,COCC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.821671461,0.3544383,2,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-5,BRU-THA-92256091,CO[C@H]1CC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.798600264,0.35226536,2,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-6,BRU-THA-92256091,C[C@@H](c1ccccc1)N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.434785077,0.3185368,2,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-7,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1c[nH]cn1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.008098149,0.2346022,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-8,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccccc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.036483059,0.2843603,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-9,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCC1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.176300366,0.27998954,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-10,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCOC1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.57210509,0.32471213,2,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-11,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1c[nH]cn1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.140751296,0.27872145,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-12,BRU-THA-92256091,COCc1csc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.425847903,0.17476645,1,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-13,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCCC1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.185163884,0.28743666,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-14,BRU-THA-92256091,CC(C)S(=O)(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.305246078,0.18923157,1,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-15,BRU-THA-92256091,CS(=O)(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.200571664,0.28260452,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-16,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(OC(F)F)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.238676503,0.20000145,1,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-17,BRU-THA-92256091,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,TRUE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,P0053,P0053,,Ugi,,Ugi,FALSE,FALSE,3.18448318,0,0,,08/11/2020,,08/01/2021,5,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-18,BRU-THA-92256091,CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.114434145,0.17895621,1,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-19,BRU-THA-92256091,COc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.081074559,0.2786236,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-20,BRU-THA-92256091,CS(=O)(=O)Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.270608269,0.2791351,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-21,BRU-THA-92256091,C[C@H](C#N)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.615266723,0.21877289,1,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-22,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)F)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.278090203,0.28289175,2,,08/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-23,BRU-THA-92256091,COCc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.159335624,0.18320745,1,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-24,BRU-THA-92256091,Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.077852295,0.27814546,2,,08/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-25,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CC[C@H](OC(F)F)CC1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.513705531,0.3145729,3,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-26,BRU-THA-92256091,Cc1ccccc1[C@H](C)N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.563417756,0.31834608,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-27,BRU-THA-92256091,Cc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.101288573,0.18584895,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-28,BRU-THA-92256091,COc1ccccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.106621719,0.17163685,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-29,BRU-THA-92256091,CC1CC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.852142493,0.35464883,2,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-30,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(OC(F)F)nc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.430533252,0.21485662,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-31,BRU-THA-92256091,CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.301944352,0.18440844,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-32,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(F)(F)F)nc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.378836279,0.28344962,2,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-33,BRU-THA-92256091,CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.544708481,0.32594654,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-34,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,4.165959119,0.3205018,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-35,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1Cc2ccccc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.581076977,0.3219203,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-36,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CCC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,4.172660729,0.32274303,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-37,BRU-THA-92256091,COC1CC2(C1)CC(N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,4.021598093,0.28168687,2,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-38,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CCCC2C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.872764549,0.35391295,2,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-39,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2COCC2C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,4.053872241,0.38128847,3,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-40,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COC2(CCC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,4.271030112,0.32220793,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-41,BRU-THA-92256091,COc1c(C)cccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.230631365,0.1833846,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-42,BRU-THA-92256091,Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OC(F)F,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.337499294,0.20968017,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-43,BRU-THA-92256091,COc1cc(C)ccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.183643267,0.18478546,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-44,BRU-THA-92256091,COc1cc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1S(=O)(=O)N(C)C,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,,FALSE,FALSE,3.398155111,0.16357586,1,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-45,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCc2ccccc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.549981264,0.32556856,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-46,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCC2(CCC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,4.15922245,0.32619733,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-47,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2OCCC2C1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,4.108341511,0.40521348,3,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-48,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COC2(CCCC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,4.297062357,0.3229753,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-49,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CCO2)CC1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.946893133,0.3117487,3,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-50,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CC1)COC2,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.986201565,0.28064686,2,,09/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-51,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2ncsc2c1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.359348972,0.27941838,2,,09/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-52,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2scnc2c1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.3765604,0.27926388,2,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-53,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCc2cc(F)ccc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.633664333,0.32144874,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-54,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)COCC2,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.390074375,0.27907008,2,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-55,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCOC2,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.390634631,0.27897018,2,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-56,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CCOCC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,4.286162778,0.3228686,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-57,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1COc2cc(F)ccc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.729083743,0.32167047,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-58,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COc2ccccc2C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.613116118,0.3524426,3,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-59,BRU-THA-92256091,Cn1ncc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.385875573,0.18878397,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-60,BRU-THA-92256091,Cn1ncc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.366756234,0.18833481,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-61,BRU-THA-92256091,Cn1cnc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.365365149,0.18877198,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-62,BRU-THA-92256091,Cn1cnc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.370388585,0.1892573,1,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-63,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2nc(C(F)(F)F)[nH]c2c1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,,FALSE,FALSE,3.500921963,0.21078034,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-64,BRU-THA-92256091,Cn1ccc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.355401094,0.18473804,1,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-65,BRU-THA-92256091,Cn1ccc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.331634883,0.18232352,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-66,BRU-THA-92256091,Cc1nc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2s1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.338477729,0.2017182,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-67,BRU-THA-92256091,Cc1nc2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.360198074,0.28127748,2,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-68,BRU-THA-92256091,Cc1nc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2o1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.358007277,0.282076,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-69,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC(C2CC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.803879839,0.36148137,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-70,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1COC(C2CC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.972856381,0.35631084,2,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-71,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCC(C2CC2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.821689287,0.3522252,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-72,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](n2cccn2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.537729707,0.28313482,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-73,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](Cn2cccn2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.528437902,0.31220978,3,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-74,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](n2cccn2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.537729707,0.2820766,2,,10/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-75,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cnc(C2CCC2)nc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.468365005,0.2505915,2,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-76,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCCS2(=O)=O,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.576564677,0.18473881,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-77,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc2c(c1)CCC(=O)N2CC(F)F,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,,FALSE,FALSE,3.593106191,0.28510088,2,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-78,BRU-THA-92256091,CN1C(=O)CCc2cc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.393561792,0.20301019,1,,10/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-79,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(C2COC2)c1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.360516407,0.28381214,2,,11/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-80,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2COC2)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.314360835,0.27966633,2,,11/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-81,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](Oc2ccccc2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.323339038,0.28774518,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-82,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](Oc2ccccc2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.323339038,0.28359526,2,,11/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-83,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(S(=O)(=O)C2CCCC2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,,FALSE,FALSE,3.388846924,0.28394485,2,,11/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-84,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(O[C@H]2CCOC2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.608610736,0.32722384,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-85,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cccn2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.283819495,0.28466195,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-86,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Cn2cccn2)cc1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.291709883,0.28044534,2,,11/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-87,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1-n1cccn1)C(=O)c1c[nH]cn1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.323812313,0.28604823,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-88,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cn(Cc2ccccc2)cn1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.461654418,0.21998055,1,,11/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-89,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.496980781,0.3213603,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-90,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2F)C1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.566031674,0.32220462,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-91,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc([C@@H]2COCCO2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.669730574,0.3238431,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-92,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(Oc2cccnn2)c1,,Bruce Lefker,FALSE,TRUE,TRUE,TRUE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP. Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.422267027,0.2876837,2,,11/11/2020,,,-1,4,FALSE,113,145,289,112,112,MANUAL_POSSIBLY,38.68571429,23.57187857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-92256091-93,BRU-THA-92256091,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Oc2cccnn2)cc1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up Ugi library for parallel synthesis at Weizmann. Goal is to get improve LogP.,,,,,,,,,Ugi,FALSE,FALSE,3.3897475,0.28928757,2,,11/11/2020,,,-1,4,FALSE,113,145,88,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-1,NAU-LAT-56d5284e,O=C(c1cc(=O)[nH]c2ccccc12)C1CCN(c2cccc(Cl)c2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,,FALSE,FALSE,2.141886105,0.24944918,3,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-2,NAU-LAT-56d5284e,O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,quinolones,FALSE,FALSE,2.079266413,0.08371971,1,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-3,NAU-LAT-56d5284e,O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2cccc(Cl)c2)CC1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,quinolones,FALSE,FALSE,2.114479216,0.0843973,1,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-4,NAU-LAT-56d5284e,O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,quinolones,FALSE,FALSE,2.078915903,0.053638995,0,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-5,NAU-LAT-56d5284e,O=C(c1cc(=O)[nH]c2ccccc12)N1CC2(C1)CN(c1cccc(Cl)c1)C2,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,quinolones,FALSE,FALSE,2.814966887,0.13361217,1,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-6,NAU-LAT-56d5284e,O=C(NCC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,quinolones,FALSE,FALSE,2.170754437,0.17739451,1,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-7,NAU-LAT-56d5284e,O=C(NC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,quinolones,FALSE,FALSE,2.116505624,0.15454164,1,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-56d5284e-8,NAU-LAT-56d5284e,O=C(c1cc(=O)[nH]c2ccccc12)N1CC(Nc2cccc(Cl)c2)C1,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Changing the diamine linker in ERI-UCB-a0b0dbcb-2,,,,,,,,,quinolones,FALSE,FALSE,2.159502807,0.13168058,1,,11/11/2020,,,-1,4,FALSE,172,8,51,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c5a20098-1,MIC-UNK-c5a20098,O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Reversible covalent inhibitors based on some of quinolones; quinoline can remove some electron density from ketone, especially considering that it is bound by hydrogen bond donor when docked. Fluorinated ketones will be probably stable as hydrates",,,,,,,,,,FALSE,FALSE,2.120686853,0.18103448,1,,11/11/2020,,,-1,4,FALSE,287,3,248,36,36,DOCKING,19.72666667,13.27421171,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c5a20098-2,MIC-UNK-c5a20098,O=C(c1cncc2ccccc12)C(F)(F)C1CN(c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Reversible covalent inhibitors based on some of quinolones; quinoline can remove some electron density from ketone, especially considering that it is bound by hydrogen bond donor when docked. Fluorinated ketones will be probably stable as hydrates",,,,,,,,,,FALSE,FALSE,2.60154245,0.20500033,2,,11/11/2020,,,-1,4,FALSE,287,3,248,36,36,DOCKING,19.72666667,13.27421171,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-c5a20098-3,MIC-UNK-c5a20098,O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Reversible covalent inhibitors based on some of quinolones; quinoline can remove some electron density from ketone, especially considering that it is bound by hydrogen bond donor when docked. Fluorinated ketones will be probably stable as hydrates",,,,,,,,,,FALSE,FALSE,2.65317495,0.21170934,2,,11/11/2020,,,-1,4,FALSE,287,3,248,36,36,DOCKING,19.72666667,13.27421171,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-EST-30179844-1,ALE-EST-30179844,COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1,,Alejandra Hernandez Sosa,FALSE,FALSE,FALSE,FALSE,FALSE,"The 4', 7-O-dimethylnaringenin was isolated by column chromatography from the aerial parts of Croton mazapensis Lundell, structure of the compound was elucidated based on the nuclear magnetic resonance data and the literature. The qualitative in silico evaluation of the flavonoid, of molecular docking showed interactions with non-polar residues of the protein, mainly. Also, the interaction of flavonoid 4',7-di-O-methylnarynaringenin with the residues His41 and Cys145 and which are the catalytic diane formed by residues of amino acids cysteine 145 (Cys145) and histidine 41 (His41). In addition to this, the affinity energy (bindig energy) results with interesting values, this being a negative value of -8. 41 kal/mol and a moderate inhibition constant of 695 nM.",,,,,,,,,,FALSE,FALSE,2.621150001,0,0,,11/11/2020,,,-1,4,FALSE,1,1,770,115,115,DOCKING,16.32831405,13.18855554,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KHR-WEI-75c61062-1,KHR-WEI-75c61062,CCN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Khriesto Shurrush,FALSE,TRUE,TRUE,TRUE,FALSE,Ugi compounds.,,,,,,,,,Ugi,FALSE,FALSE,2.794440096,0.29643565,2,,11/11/2020,,,-1,4,FALSE,2,2,16,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KHR-WEI-75c61062-2,KHR-WEI-75c61062,CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Khriesto Shurrush,FALSE,TRUE,TRUE,TRUE,FALSE,Ugi compounds.,,,,,,,,,Ugi,FALSE,FALSE,2.717381769,0.20192333,1,,12/11/2020,,,-1,4,FALSE,2,2,16,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-696356e4-1,ALP-POS-696356e4,O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Breadcrumbs from synthesis. Side products from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.861950461,0,0,,12/11/2020,,09/12/2020,5,4,FALSE,893,2,127,49,49,MANUAL_POSSIBLY,15.0212,21.5907,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-1,DAR-DIA-bd041b9b,CC1COc2ccc(Cl)cc2C1Cn1c(C(=O)CCl)cnc1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.763102888,0.5509358,4,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-2,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.779964819,0.2596033,3,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-3,DAR-DIA-bd041b9b,Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.858329435,0.25717592,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-4,DAR-DIA-bd041b9b,CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.010651246,0.2533322,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-5,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.957153922,0.27794245,3,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-6,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.515349321,0.20325564,1,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-7,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.894665427,0.4759729,3,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-8,DAR-DIA-bd041b9b,Cn1c(C(=O)CCl)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.6017819,0.30409402,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-9,DAR-DIA-bd041b9b,CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.979057735,0.58268595,4,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-10,DAR-DIA-bd041b9b,CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1ccc(=O)[nH]n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,4.079719639,0.5846649,4,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-11,DAR-DIA-bd041b9b,CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.87718348,0.5492156,4,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-12,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1ccc(=O)[nH]n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.993995391,0.5579516,4,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-13,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.784861941,0.5048884,4,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-14,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.391267089,0.3006635,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-15,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1ccc(=O)[nH]n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.606766352,0.32981524,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-16,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1ccc(=O)[nH]n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.060342037,0.284019,3,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-17,DAR-DIA-bd041b9b,Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.81951642,0.2767895,3,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-18,DAR-DIA-bd041b9b,Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.957972633,0.25766957,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-19,DAR-DIA-bd041b9b,Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.71701665,0.24096562,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-20,DAR-DIA-bd041b9b,CN(C(=O)c1cccnc1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.885276775,0.24676841,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-21,DAR-DIA-bd041b9b,CN(C(=O)c1ccc(=O)[nH]n1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.117787998,0.27333,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-22,DAR-DIA-bd041b9b,CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1N(C)C(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,4.000408268,0.5641814,5,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-23,DAR-DIA-bd041b9b,Cc1cc(C#N)c(C)n1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.724964773,0.2178204,2,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-24,DAR-DIA-bd041b9b,Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.775546504,0.15940294,1,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-25,DAR-DIA-bd041b9b,Cc1nc(C#N)n(C)c1NC(=O)c1ccc(=O)[nH]n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.040190364,0.14633897,1,,12/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-26,DAR-DIA-bd041b9b,Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.706165272,0.16122782,1,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-27,DAR-DIA-bd041b9b,Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.778707698,0.24801594,3,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-28,DAR-DIA-bd041b9b,Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.892675854,0.25008667,3,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-29,DAR-DIA-bd041b9b,Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.637263371,0.24371712,2,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-30,DAR-DIA-bd041b9b,CC1COc2ccc(Cl)cc2C1Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.818633779,0.55389917,4,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-31,DAR-DIA-bd041b9b,Cn1c(C#N)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.421138706,0.32750663,2,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-32,DAR-DIA-bd041b9b,Cc1c(C#N)cc(Cc2cccc(Cl)c2)n1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,2.798429508,0.35309827,3,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-33,DAR-DIA-bd041b9b,Cc1c(C#N)cc(CC2CCOc3ccc(Cl)cc32)n1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.532026431,0.37758288,3,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-bd041b9b-34,DAR-DIA-bd041b9b,Cc1c(C#N)cc(CC2c3cc(Cl)ccc3OCC2C)n1NC(=O)c1n[nH]c(=O)c2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Based on structure of TAT-ENA-80bfd3e5-37 with features from benzopyran series to target S2 and substitution of chloroacetamide with nitrile to produce reversible inhibitors,,,,,,,,,,FALSE,FALSE,3.914536499,0.5378758,5,,13/11/2020,,,-1,4,FALSE,837,34,175,23,23,MANUAL_POSSIBLY,57.41,19.80142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-1,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@H]1C)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.652121931,0.4313641,3,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-2,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.652121931,0.4313641,3,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-3,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@H]1C)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.723793534,0.425498,3,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-4,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.723793534,0.425498,3,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-5,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)C1=CCCc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.971076199,0.092029326,1,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-6,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)C1=CCCc2ccc(Cl)cc21)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.049598489,0.26964647,2,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-7,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)C1=CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.013291391,0.27086228,2,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-8,DAR-DIA-5ff57136,C=CC(=O)N(C(=O)C1=CCOc2ccc(Cl)cc21)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.097844423,0.26964957,2,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-9,DAR-DIA-5ff57136,COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.34173937,0,0,,13/11/2020,,20/01/2021,5,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-10,DAR-DIA-5ff57136,N#CC#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.583414889,0.5431576,,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-11,DAR-DIA-5ff57136,C=C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.518462154,0.23757455,2,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-12,DAR-DIA-5ff57136,O=C([C@@H]1CCOc2ccc(Cl)cc21)N(C#CC1CCCN1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.938976413,0.6926019,,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-13,DAR-DIA-5ff57136,C#CCN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.24565211,0.2038879,1,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-14,DAR-DIA-5ff57136,C#CC(C)(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.429339287,0.20231606,1,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-15,DAR-DIA-5ff57136,C#CC1(N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.508422858,0.20245408,1,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-16,DAR-DIA-5ff57136,C#CC(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.631561974,0.24290287,1,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-17,DAR-DIA-5ff57136,O=C([C@@H]1CCOc2ccc(Cl)cc21)N(CC#CBr)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.44184224,0.2297441,2,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-18,DAR-DIA-5ff57136,O=C([C@@H]1CCOc2ccc(Cl)cc21)N(N=C=S)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.522392346,0.5352247,,,13/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5ff57136-19,DAR-DIA-5ff57136,CN(C)C/C=C/C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Various covalent warheads (alkynes, fumarates, allenamides, propiolonitriles) attached to central amide of isoquinoline series. Some analogues predicted to further explore S1' pocket to improve molecular recognition. (DOI: 10. 1021/acs. jmedchem. 8b01153) Warheads described in DOI: 10. 1021/acs. jmedchem. 8b01153 and DOI: 10. 1002/cmdc. 201900107",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.421220857,0.21018776,1,,14/11/2020,,,-1,4,FALSE,837,19,341,47,47,MANUAL_POSSIBLY,12.51060606,16.20646667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-30527ac5-1,NAU-LAT-30527ac5,O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining multiple hits with covalent inhibitor DUN-NEW-f8ce3686-24,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.433202255,0.17239608,1,,14/11/2020,,,-1,4,FALSE,172,5,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-30527ac5-2,NAU-LAT-30527ac5,Cc1ccncc1NC(=O)Cc1cc(Cl)cc2cc[nH]c12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining multiple hits with covalent inhibitor DUN-NEW-f8ce3686-24,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.431172082,0.16354713,1,,14/11/2020,,,-1,4,FALSE,172,5,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-30527ac5-3,NAU-LAT-30527ac5,O=C(Cc1cc(Cl)cc2cc[nH]c12)Nc1cc(=O)[nH]c2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining multiple hits with covalent inhibitor DUN-NEW-f8ce3686-24,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.479157005,0.1810035,1,,14/11/2020,,,-1,4,FALSE,172,5,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-30527ac5-4,NAU-LAT-30527ac5,CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cncc4ccccc34)cc(Cl)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining multiple hits with covalent inhibitor DUN-NEW-f8ce3686-24,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.549802476,0.2866428,3,,14/11/2020,,,-1,4,FALSE,172,5,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-30527ac5-6,NAU-LAT-30527ac5,CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cc(=O)[nH]c4ccccc34)cc(Cl)cc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Combining multiple hits with covalent inhibitor DUN-NEW-f8ce3686-24,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.595734123,0.27156088,3,,14/11/2020,,,-1,4,FALSE,172,5,69,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-64a6e87e-1,ALP-POS-64a6e87e,O=C(NC1CCOc2ccc(Cl)cc21)c1cc[nH]c(=O)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Building on Ed's design, to follow the ""quinolone"" logic",,,,,,,,,,FALSE,FALSE,2.794815922,0.12348093,0,,14/11/2020,,,-1,4,FALSE,893,1,58,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12f7f543-1,EDJ-MED-12f7f543,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Lower logP, reduce metabolism avoid 2 Cl pyridine analogue to EDJ-MED-e4b030d8-9. Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.042078952,0.31286013,3,,14/11/2020,,,-1,4,FALSE,770,2,875,355,355,MANUAL_POSSIBLY,126.1423977,35.46630819,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-4ce8bf23-1,NAU-LAT-4ce8bf23,CC(=O)NCC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Many chloro-acetamide hits have the interaction of acetamide carbonyl with Gly143. Attempting to add this interaction to isoquinoline hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.708685367,0.24504952,2,,14/11/2020,,,-1,4,FALSE,172,3,139,19,19,MANUAL_POSSIBLY,13.12380952,11.67634762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-4ce8bf23-2,NAU-LAT-4ce8bf23,NC(=O)CCN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Many chloro-acetamide hits have the interaction of acetamide carbonyl with Gly143. Attempting to add this interaction to isoquinoline hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.323819926,0.13771601,1,,14/11/2020,,,-1,4,FALSE,172,3,139,19,19,MANUAL_POSSIBLY,13.12380952,11.67634762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-4ce8bf23-3,NAU-LAT-4ce8bf23,CC(=O)NC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12,,Nauris Narvaiss,FALSE,FALSE,FALSE,FALSE,FALSE,Many chloro-acetamide hits have the interaction of acetamide carbonyl with Gly143. Attempting to add this interaction to isoquinoline hit,,,,,,,,,Ugi,FALSE,FALSE,2.623538706,0.26042968,1,,14/11/2020,,,-1,4,FALSE,172,3,139,19,19,MANUAL_POSSIBLY,13.12380952,11.67634762,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAL-CSI-dcae516d-1,MAL-CSI-dcae516d,C=CC(=O)N1CCC(c2cc3c(cc2F)NC(=O)OC3(C#CC2CC2)C(F)(F)F)CC1,,Malleswara Rao Kuram,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent inhibitor. Inspired by Efavirenz,,,,,,,,,,FALSE,FALSE,3.850808403,0.45064092,4,,14/11/2020,,,-1,4,FALSE,1,1,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-2,DAR-DIA-076fb6ea,C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.568897632,0.090911284,1,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-3,DAR-DIA-076fb6ea,COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.629084621,0.14168638,1,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-4,DAR-DIA-076fb6ea,COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.650421797,0.13988757,1,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-5,DAR-DIA-076fb6ea,N#CC#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.906101236,0.4735542,,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-6,DAR-DIA-076fb6ea,Cc1ccncc1N(C#CC#N)C(=O)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.012876459,0.47342002,,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-7,DAR-DIA-076fb6ea,C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.900376071,0.16433638,2,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-8,DAR-DIA-076fb6ea,C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.818816184,0.16332477,2,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-9,DAR-DIA-076fb6ea,O=C(Cc1cccc(Cl)c1)N(C#CC1CCCN1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.455369527,0.672093,,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-10,DAR-DIA-076fb6ea,Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.538590846,0.67534673,,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-11,DAR-DIA-076fb6ea,CN(C)C/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.717289687,0.14100103,1,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-12,DAR-DIA-076fb6ea,O=C(/C=C/CN1CCCCC1)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.685142884,0.16615571,2,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-13,DAR-DIA-076fb6ea,Cc1ccncc1N(C(=O)/C=C/CN(C)C)C(=O)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.750877566,0.14003977,1,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-14,DAR-DIA-076fb6ea,Cc1ccncc1N(C(=O)/C=C/CN1CCCCC1)C(=O)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.68504064,0.16567023,2,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-15,DAR-DIA-076fb6ea,O=C(Cc1cccc(Cl)c1)N(N=C=S)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.816918423,0.46578813,,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-076fb6ea-16,DAR-DIA-076fb6ea,Cc1ccncc1N(N=C=S)C(=O)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Chlorobenzyl analogues of entries from DAR-DIA-5ff57136.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.924338796,0.46617463,,,14/11/2020,,,-1,4,FALSE,837,15,58,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-752bebd6-1,PET-UNK-752bebd6,COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,"Move pyridone nitrogen of BEN-DND-7e92b6ca-1 will increase the hydrogen bond basicity of the carbonyl oxygen and the methyl group on nitrogen will help push the pyridone ring and amide out of coplanarity toward the conformation observed for EDJ-MED-6af13d92-3 in the X11294 crystal structure A bulkier group (e. g. cyclopropyl) could be subsituted for the N-methyl of this design which might be expected to stabilize the bound conformation to a greater extent",99.5,4.002176919,,,,,,,,FALSE,FALSE,2.124654623,0,0,15/11/2020,15/11/2020,17/11/2020,20/01/2021,5,4,FALSE,620,1,465,71,71,MANUAL_POSSIBLY,18.484,13.0757,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-82544c07-1,PET-UNK-82544c07,Cn1ccc(=O)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,,Peter Kenny,FALSE,TRUE,FALSE,FALSE,FALSE,This applies the quinolone to pyridone transformation (used in PET-UNK-752bebd6-1 design) to ERI-UCB-a0b0dbcb-2. The carbonyl oxygen of 4-pyridone is expected to be a significantly stronger hydrogen bond acceptor than quinolone carbonyl oxygen. The isoquinolone NH (which does not appear to donate a hydrogen bond to the protein) is deleted in the design. Having a tertiary amide (piperazine N) adjacent to the pyridone ring will favor the bound conformation (in which pyridone and amide planes are orthogonal) to a greater extent than a secondary amide linker (as in PET-UNK-752bebd6-1).,,,,,,,,,,FALSE,FALSE,2.225924625,0.08183294,1,,16/11/2020,17/11/2020,,-1,4,FALSE,620,1,590,88,88,MANUAL,12.84766667,12.9772575,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-450cb4f9-1,MAT-POS-450cb4f9,O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"partial hydrogenation of quinolone ring in ERI-UCB-a0b0dbcb-2.",20.9,4.679853714,,,,,,,,FALSE,FALSE,2.600419945,0,0,17/11/2020,17/11/2020,16/11/2020,21/12/2020,5,4,FALSE,862,2,67,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-450cb4f9-2,MAT-POS-450cb4f9,O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCN(c2cccc(Cl)c2)CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"partial hydrogenation of quinolone ring in ERI-UCB-a0b0dbcb-2.",,,,,,,,,,FALSE,FALSE,2.329355643,0.054782435,0,,17/11/2020,,,-1,4,FALSE,862,2,67,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-23a8a11a-1,MAT-POS-23a8a11a,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Based on assay result from 2009 screen https://pubchem. ncbi. nlm. nih. gov/substance/49677939.,0.281,6.55129368,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.942134346,0.053229094,0,17/11/2020,17/11/2020,16/11/2020,09/12/2020,5,4,FALSE,862,1,93,15,15,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8fd29122-1,MAT-POS-8fd29122,COc1ccccc1OCCNC(=O)c1cc(=O)cc[nH]1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,PET-UNK-752bebd6-1 and PET-UNK-82544c07-1 -Me which will be made on the way to those compounds,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.130417467,0,0,17/11/2020,17/11/2020,17/11/2020,09/12/2020,5,4,FALSE,862,2,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8fd29122-2,MAT-POS-8fd29122,O=C(c1cc(=O)cc[nH]1)N1CCN(c2cccc(Cl)c2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,PET-UNK-752bebd6-1 and PET-UNK-82544c07-1 -Me which will be made on the way to those compounds,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.217026654,0,0,17/11/2020,17/11/2020,17/11/2020,09/12/2020,5,4,FALSE,862,2,96,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UCB-29506327-1,VLA-UCB-29506327,O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas UCB,FALSE,TRUE,TRUE,TRUE,TRUE,Racemate of VLA-UCB-34f3ed0c-11.,1.32,5.879426069,,x12686,x12686,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.51993092,0.16844797,1,17/11/2020,17/11/2020,17/11/2020,09/12/2020,5,4,FALSE,7,1,34,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-1,DAR-DIA-9e4459de,O=C1CCC(N2CC3C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.152627197,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-2,DAR-DIA-9e4459de,O=C1CCC(N2CC3C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.279263713,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-3,DAR-DIA-9e4459de,O=C1CCC(N2CC3C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.136575456,0.9639323,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-4,DAR-DIA-9e4459de,O=C1CCC(N2CC3C(NCCOCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.318941101,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-5,DAR-DIA-9e4459de,O=C1CCC(N2CC3C(NCCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.203377654,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-6,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.189647203,0.99720603,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-7,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.315583875,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-8,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.173240801,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-9,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NCCOCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.354063169,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-10,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NCCOCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.238999214,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-11,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NCOCCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.785556138,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-12,DAR-DIA-9e4459de,O=C1CCC(N2CC3C(NCOCCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)=CC=CC3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.75153993,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-13,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.708112257,0.99448967,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-14,DAR-DIA-9e4459de,O=C1CCC(N2CC3C=CC=C(NCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.70003435,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-15,DAR-DIA-9e4459de,O=C1CCC(N2C(=O)C3C=CC=C(NC(=O)CCC(=O)Nc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.61430404,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-16,DAR-DIA-9e4459de,O=C1CCC(N2CC3C=CC=C(NC(=O)CCC(=O)Nc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.602934425,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-17,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.400881699,1,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-18,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.412255149,0.9468597,,,17/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-19,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.317791503,1,,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-20,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.304151545,0.99290323,,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-21,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.312212929,1,,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-22,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.325885198,0.9847474,,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-23,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.385196281,1,,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-24,DAR-DIA-9e4459de,COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.424093114,1,,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-25,DAR-DIA-9e4459de,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.125115311,0.29152018,2,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-26,DAR-DIA-9e4459de,CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.102454858,0.33797404,2,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-27,DAR-DIA-9e4459de,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCC(=O)NCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.065148985,0.28507718,2,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-28,DAR-DIA-9e4459de,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.113520112,0.29178405,2,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-29,DAR-DIA-9e4459de,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC(=O)NCCCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.050156488,0.3685327,3,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9e4459de-30,DAR-DIA-9e4459de,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Conjugation of Mpro inhibitors to ligands that recruit the CRL4 CRBN ligase complex with the aim of producing compounds that can both inhibit protease activity and induce protein degradation. Linkers would require significant optimisation and combining with selective covalent inhibitors could be effective See https://doi. org/10. 1038/s41467-019-11429-w for an example of a small molecule degrader of a viral protease,,,,,,,,,,FALSE,FALSE,4.094011206,0.3259743,2,,18/11/2020,,,-1,4,FALSE,837,30,417,62,62,MANUAL,18.01275862,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ce760d3f-1,ALP-POS-ce760d3f,O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Side products from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.011167769,0,0,,18/11/2020,,08/01/2021,5,4,FALSE,893,7,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ce760d3f-2,ALP-POS-ce760d3f,O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Side products from synthesis.,,,,P0012,P0012,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.967736974,0,0,,18/11/2020,,02/12/2020,5,4,FALSE,893,7,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ce760d3f-3,ALP-POS-ce760d3f,O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Side products from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.962077853,0,0,,18/11/2020,,28/01/2021,5,4,FALSE,893,7,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ce760d3f-4,ALP-POS-ce760d3f,O=C(Nc1c[n+]([O-])cc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Side products from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.123613922,0,0,,18/11/2020,,14/01/2021,5,4,FALSE,893,7,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ce760d3f-5,ALP-POS-ce760d3f,O=C(Nc1cncc2ccc(F)cc12)C1=CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Side products from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.619058928,0.1932114,1,,18/11/2020,,02/12/2020,5,4,FALSE,893,7,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ce760d3f-6,ALP-POS-ce760d3f,COc1ccc2cncc(NC(=O)C3=CCOc4ccc(Cl)cc43)c2c1,,Alpha Lee,TRUE,TRUE,TRUE,FALSE,FALSE,Side products from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.581076874,0.19351445,1,,18/11/2020,,02/12/2020,5,4,FALSE,893,7,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ce760d3f-8,ALP-POS-ce760d3f,O=C1C(c2ccc(Cl)cc2)CCCN1c1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Side products from synthesis.,,,,P0017,P0017,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.691173897,0,0,,18/11/2020,,02/12/2020,5,4,FALSE,893,7,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-1,EDG-MED-971238d3,O=C(Nc1cncc2ccccc12)[C@]1(O)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,P1' library intermediates.,0.988,6.005243055,,P0125,P0125,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.064579307,0.25217944,1,19/11/2020,19/11/2020,23/11/2020,20/01/2021,5,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-2,EDG-MED-971238d3,O=C(Nc1cncc2ccccc12)[C@]1(CO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.156536868,0.23223074,2,,19/11/2020,23/11/2020,,-1,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-3,EDG-MED-971238d3,O=C(Nc1cncc2ccccc12)[C@]1(CCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.218929033,0.16657549,1,,19/11/2020,23/11/2020,,-1,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-4,EDG-MED-971238d3,N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,P1' library intermediates.,47.5,4.32330639,,P0208,P0208,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.131975461,0.21001972,1,19/11/2020,19/11/2020,23/11/2020,11/02/2021,5,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-5,EDG-MED-971238d3,NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,NC[C@]1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,P1' library intermediates.,5.02,5.299296283,,P0039,P0039,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.186117791,0,0,19/11/2020,19/11/2020,23/11/2020,21/12/2020,5,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-6,EDG-MED-971238d3,NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.240280512,0.23921505,2,,19/11/2020,23/11/2020,,-1,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-7,EDG-MED-971238d3,NCCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.225662752,0.23539907,2,,19/11/2020,23/11/2020,,-1,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-8,EDG-MED-971238d3,O=C(Nc1cncc2ccccc12)[C@]1(CCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.208594376,0.16891128,1,,19/11/2020,23/11/2020,,-1,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-10,EDG-MED-971238d3,O=C(O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.166956,0.23822308,1,,19/11/2020,23/11/2020,,-1,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-971238d3-11,EDG-MED-971238d3,O=C(O)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' library intermediates.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.163695167,0.2304896,1,,19/11/2020,23/11/2020,,-1,4,FALSE,770,10,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-1,BEN-DND-a7517465,Cc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.926800461,0.16772601,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-2,BEN-DND-a7517465,O=C(Nc1cncc2cccc(O)c12)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.97555623,0.21201976,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-3,BEN-DND-a7517465,O=C(Nc1cncc2cccc(Cl)c12)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.961335076,0.21125759,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-5,BEN-DND-a7517465,O=C(Nc1cncc2cccc(F)c12)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.966792769,0.21122143,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-6,BEN-DND-a7517465,COc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.925354099,0.24783807,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-7,BEN-DND-a7517465,O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.66574673,0,0,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-8,BEN-DND-a7517465,O=C(Nc1cncc2c1CNCC2)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.252975655,0.21650998,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-9,BEN-DND-a7517465,CN1CCc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.148752384,0.2504825,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-10,BEN-DND-a7517465,O=C(Nc1cncc2c1COCC2)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.231885985,0.25108433,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a7517465-11,BEN-DND-a7517465,Cc1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)cncc1-c1ccccc1F,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed to disrupt planarity of the current lead componuds, thus positively impacting solubility",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.911293693,0.19948947,1,,19/11/2020,,,-1,4,FALSE,270,10,99,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-1,JOH-UNI-a38a7bdd,O=C(Cc1cccc(Cl)c1)N(C(=O)C(F)(F)F)c1cncc2ccccc12,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.534993654,0.08884947,1,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-2,JOH-UNI-a38a7bdd,O=C(Cc1cccc(Cl)c1)N(CC(F)(F)F)c1cncc2ccccc12,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.416834758,0.13281775,1,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-3,JOH-UNI-a38a7bdd,Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C(F)(F)F,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.564827597,0.08504717,1,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-4,JOH-UNI-a38a7bdd,Cc1ccncc1N(CC(F)(F)F)C(=O)Cc1cccc(Cl)c1,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.437280432,0.13088465,1,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-5,JOH-UNI-a38a7bdd,O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1F)c1cncc2ccccc12,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.360686363,0.2513426,1,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-6,JOH-UNI-a38a7bdd,O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.548791924,0.2704146,1,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-7,JOH-UNI-a38a7bdd,Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.597213188,0.2692363,1,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-8,JOH-UNI-a38a7bdd,Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.534285842,0.29391518,2,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-a38a7bdd-9,JOH-UNI-a38a7bdd,Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1,,John Uni of Sussex,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by DAR-DIA-076fb6ea; rather than a covalent bond to Cys, can we have a more subtle electrostatic SH------F interaction to aid potency? CF3 had best balance of binding with 220CySH in p53-Y220C binding in an earlier study of ours and lowest desolvation penalties so gave most potent binder. See Spencer et al. DOI: 10. 1021/acschembio. 6b00315; ACS Chem. Biol. 2016, 11, 2265−2274 As pointed out earlier; CH2FCH2-N can give FCH2CO2H after oxid metabolism. Adding a CF3CH2 group to an amine can be problematic; we've observed loss of HF and formation of an iodoalkene with CF3CH2I !!! CF3CH2OTs was a good alkylating agent!",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.353179058,0.2943841,2,,19/11/2020,,,-1,4,FALSE,9,9,680,104,104,MANUAL_POSSIBLY,6.259059633,12.71431835,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-12d8d43f-1,PET-UNK-12d8d43f,O=CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Each of these two designs attaches a carbonyl-based warhead directly to the amide nitrogen of ADA-UCB-6c2cb422-1. As such, the designs are analogous to PET-UNK-5ecb6237-1 and NIR-WEI-75ed5c39-1. It is intended that the carbonyl oxygen of each warhead should function as a hydrogen bond acceptor in a similar manner to the amide carbonyl oxygen of the quinolone EDJ-MED-6af13d92-3. This would be expected to make the warheads more electrophilic when bound to target. I would anticipate that the first design (N-formyl) has the better chance of adopting the desired conformation. Covalent bond formation with warheads may lead to the designs functioning as substrates (benefits may result from slow dissociation of products) I am assuming that each design can be synthesized directly from ADA-UCB-6c2cb422-1. The pdb file associated with the submission contains the following: (1) X10959 protein (2) X10959 ligand ADA-UCB-6c2cb422-1 (3) EDJ-MED-6af13d92-3 (4) first design (with formyl warhead) (5) second design (with methoxycarbonyl warhead)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.478897116,0.09431193,1,,20/11/2020,,,-1,4,FALSE,620,2,1041,151,151,MANUAL_POSSIBLY,13.03380952,13.22697619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-12d8d43f-2,PET-UNK-12d8d43f,COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Each of these two designs attaches a carbonyl-based warhead directly to the amide nitrogen of ADA-UCB-6c2cb422-1. As such, the designs are analogous to PET-UNK-5ecb6237-1 and NIR-WEI-75ed5c39-1. It is intended that the carbonyl oxygen of each warhead should function as a hydrogen bond acceptor in a similar manner to the amide carbonyl oxygen of the quinolone EDJ-MED-6af13d92-3. This would be expected to make the warheads more electrophilic when bound to target. I would anticipate that the first design (N-formyl) has the better chance of adopting the desired conformation. Covalent bond formation with warheads may lead to the designs functioning as substrates (benefits may result from slow dissociation of products) I am assuming that each design can be synthesized directly from ADA-UCB-6c2cb422-1. The pdb file associated with the submission contains the following: (1) X10959 protein (2) X10959 ligand ADA-UCB-6c2cb422-1 (3) EDJ-MED-6af13d92-3 (4) first design (with formyl warhead) (5) second design (with methoxycarbonyl warhead)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.385509091,0.092130594,1,,20/11/2020,,,-1,4,FALSE,620,2,1041,151,151,MANUAL_POSSIBLY,13.03380952,13.22697619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-75715966-1,ALP-POS-75715966,CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)nc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by ALP-POS-6d04362c-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.461122691,0.12889352,1,,20/11/2020,,,-1,4,FALSE,893,5,33,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-75715966-2,ALP-POS-75715966,CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by ALP-POS-6d04362c-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.294370428,0.054219324,0,,20/11/2020,,,-1,4,FALSE,893,5,33,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-75715966-3,ALP-POS-75715966,CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cc(=O)[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by ALP-POS-6d04362c-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.324232241,0.086880475,1,,20/11/2020,,,-1,4,FALSE,893,5,33,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-75715966-4,ALP-POS-75715966,Cc1ccncc1CC(=O)N(Cc1cccc(Cl)c1)c1ccc(N(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by ALP-POS-6d04362c-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.290455646,0.09014199,1,,20/11/2020,,,-1,4,FALSE,893,5,33,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-75715966-5,ALP-POS-75715966,CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by ALP-POS-6d04362c-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.444566877,0.12877841,1,,20/11/2020,,,-1,4,FALSE,893,5,33,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-1,JUR-SOU-0920801e,C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@]4(O)[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@]67O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,,FALSE,FALSE,6.768984142,1,,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-2,JUR-SOU-0920801e,CC1(O)CCC23COC(=O)C4OC45CCO/C(=C/C/C=C\C(=O)OC4CC6OC2C1CC6(O)C43C)C5O,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,,FALSE,FALSE,7.177410233,1,,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-3,JUR-SOU-0920801e,O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c1,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,,FALSE,FALSE,3.757097335,0,0,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-4,JUR-SOU-0920801e,COc1cccc2c1C(=O)c1ccc3cc(C)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c1C2=O,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,,FALSE,FALSE,4.038107663,0.39645588,2,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-5,JUR-SOU-0920801e,Cc1cc2c(c(=O)[nH]1)C(=O)[C@]1(O)c3c(O)c4c(c5c3[C@@H](C[C@@H]1C2=O)OCO5)O[C@@H]1[C@H](O)C=CC[C@H]1C4=O,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,,FALSE,FALSE,5.320960026,1,,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-6,JUR-SOU-0920801e,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2(N1)C(=O)C(c1c[nH]c3ccccc13)=C(c1c[nH]c3ccccc13)C2=O,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.033732524,0.6957377,,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-7,JUR-SOU-0920801e,O=C1C[C@H](c2c(O)cc(C(=O)O)c3nc4cccc(O)c4nc23)Cc2nc3cccc(O)c3nc21,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,,FALSE,FALSE,3.66939056,0.785011,,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUR-SOU-0920801e-8,JUR-SOU-0920801e,C/C1=C/C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1,,Jurica Novak,FALSE,FALSE,FALSE,FALSE,FALSE,"Virtual screening of Natural Products Atlas, followed by ADMET properties prediction, molecular similarity with approved drugs from DrugBank, and 100 ns molecular dynamics simulation. Revision of the manuscript 'Can natural products stop the SARS-CoV-2 virus? A docking and molecular dynamics study of a natural product database' has been submitted to the Future Medicinal Chemistry Natural Products Atlas ID npa013652 npa001702 npa002809 npa005589 npa022742 npa013618 npa015941 npa010921",,,,,,,,,,FALSE,FALSE,6.913458177,1,,,20/11/2020,,,-1,4,FALSE,8,8,562,66,66,DOCKING,14.54515152,15.98307316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-1,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.060030274,0.15382263,1,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-2,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.060030274,0.15381885,1,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-3,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(OCCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.067685025,0.1539703,1,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-4,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(OCCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.067685025,0.15396199,1,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-5,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.087418308,0.23468903,2,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-6,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.087418308,0.23468903,2,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-7,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(CCCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.0885103,0.16171272,1,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-8,LAU-MED-88a3970a,O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCCO)cc(Cl)cc21,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.0885103,0.16171272,1,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-9,LAU-MED-88a3970a,CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.199343258,0.1987597,1,,20/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-10,LAU-MED-88a3970a,CS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.199343258,0.1987597,1,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-11,LAU-MED-88a3970a,CNCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.126254256,0.24236326,2,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-12,LAU-MED-88a3970a,CNCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.126254256,0.242462,2,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-13,LAU-MED-88a3970a,COCCCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.073919091,0.16342059,1,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-14,LAU-MED-88a3970a,COCCCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.073919091,0.16342059,1,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-15,LAU-MED-88a3970a,NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.25180552,0.28397378,3,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-16,LAU-MED-88a3970a,NS(=O)(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.25180552,0.28397378,3,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-17,LAU-MED-88a3970a,CNC(=O)CCc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.114936138,0.24277551,2,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAU-MED-88a3970a-18,LAU-MED-88a3970a,CNC(=O)CCc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12,,Lauren Reid,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to grow H-bond acceptors/donors into the P4 pocket to interact with Gln192. Compounds chosen by observing the Mpro-x11498 crystal structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.114936138,0.24301492,2,,21/11/2020,,,-1,4,FALSE,18,18,149,22,22,MANUAL_POSSIBLY,10.26266667,14.14383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fab80cf2-1,ALP-POS-fab80cf2,O=C(Cc1cc(Cl)cc(C(F)(F)C2CC(=O)N2)c1)Nc1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Better version of beta lactam.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.214612437,0.37545797,3,,21/11/2020,,,-1,4,FALSE,893,1,32,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TER-UNK-b9d4d16f-1,TER-UNK-b9d4d16f,Cc1ccc(C(=O)Nc2c(-c3cc(=O)oc4cc5c(cc34)CCC5)oc3ccccc23)cc1,,Teresa Augustin,FALSE,FALSE,FALSE,FALSE,FALSE,"We performed a fragment-guided approach using ZINCPharmer, where the 17 active fragments from the XChem Mpro screen were used as the pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinized the poses, scores, and protein-ligand interactions and selected a number of hits. The scaffolds of our seven hits were structurally distinct from the known inhibitor scaffolds, thus indicating scaffold novelty. You can find our manuscript on this work at: https://www. mdpi. com/900426.",,,,,,,,,,FALSE,FALSE,2.463057872,0,0,,21/11/2020,,,-1,4,FALSE,7,7,710,109,109,DOCKING,12.08256894,11.20191655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TER-UNK-b9d4d16f-2,TER-UNK-b9d4d16f,COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(C)cn4)c(C)c13)CCC(C)(C)O2,,Teresa Augustin,FALSE,FALSE,FALSE,FALSE,FALSE,"We performed a fragment-guided approach using ZINCPharmer, where the 17 active fragments from the XChem Mpro screen were used as the pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinized the poses, scores, and protein-ligand interactions and selected a number of hits. The scaffolds of our seven hits were structurally distinct from the known inhibitor scaffolds, thus indicating scaffold novelty. You can find our manuscript on this work at: https://www. mdpi. com/900426.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.800555403,0,0,,21/11/2020,,,-1,4,FALSE,7,7,710,109,109,DOCKING,12.08256894,11.20191655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TER-UNK-b9d4d16f-3,TER-UNK-b9d4d16f,COc1cc2c(c3oc(=O)c(CC(=O)Nc4cc(C)ccc4C)c(C)c13)CCC(C)(C)O2,,Teresa Augustin,FALSE,FALSE,FALSE,FALSE,FALSE,"We performed a fragment-guided approach using ZINCPharmer, where the 17 active fragments from the XChem Mpro screen were used as the pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinized the poses, scores, and protein-ligand interactions and selected a number of hits. The scaffolds of our seven hits were structurally distinct from the known inhibitor scaffolds, thus indicating scaffold novelty. You can find our manuscript on this work at: https://www. mdpi. com/900426.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.680897407,0,0,,21/11/2020,,,-1,4,FALSE,7,7,710,109,109,DOCKING,12.08256894,11.20191655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TER-UNK-b9d4d16f-4,TER-UNK-b9d4d16f,Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(C)c1,,Teresa Augustin,FALSE,FALSE,FALSE,FALSE,FALSE,"We performed a fragment-guided approach using ZINCPharmer, where the 17 active fragments from the XChem Mpro screen were used as the pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinized the poses, scores, and protein-ligand interactions and selected a number of hits. The scaffolds of our seven hits were structurally distinct from the known inhibitor scaffolds, thus indicating scaffold novelty. You can find our manuscript on this work at: https://www. mdpi. com/900426.",,,,,,,,,,FALSE,FALSE,2.339482182,0,0,,21/11/2020,,,-1,4,FALSE,7,7,710,109,109,DOCKING,12.08256894,11.20191655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TER-UNK-b9d4d16f-5,TER-UNK-b9d4d16f,O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccccc2O)cc1,,Teresa Augustin,FALSE,FALSE,FALSE,FALSE,FALSE,"We performed a fragment-guided approach using ZINCPharmer, where the 17 active fragments from the XChem Mpro screen were used as the pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinized the poses, scores, and protein-ligand interactions and selected a number of hits. The scaffolds of our seven hits were structurally distinct from the known inhibitor scaffolds, thus indicating scaffold novelty. You can find our manuscript on this work at: https://www. mdpi. com/900426.",,,,,,,,,,FALSE,FALSE,2.326130856,0.09391575,1,,21/11/2020,,,-1,4,FALSE,7,7,710,109,109,DOCKING,12.08256894,11.20191655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TER-UNK-b9d4d16f-6,TER-UNK-b9d4d16f,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1,,Teresa Augustin,FALSE,FALSE,FALSE,FALSE,FALSE,"We performed a fragment-guided approach using ZINCPharmer, where the 17 active fragments from the XChem Mpro screen were used as the pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinized the poses, scores, and protein-ligand interactions and selected a number of hits. The scaffolds of our seven hits were structurally distinct from the known inhibitor scaffolds, thus indicating scaffold novelty. You can find our manuscript on this work at: https://www. mdpi. com/900426.",,,,,,,,,,FALSE,FALSE,2.943120779,0,0,,21/11/2020,,,-1,4,FALSE,7,7,710,109,109,DOCKING,12.08256894,11.20191655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TER-UNK-b9d4d16f-7,TER-UNK-b9d4d16f,CC(=O)OC[C@@H]1O[C@@H](n2nc(N3C(=O)c4ccccc4C3=O)c3ccccc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O,,Teresa Augustin,FALSE,FALSE,FALSE,FALSE,FALSE,"We performed a fragment-guided approach using ZINCPharmer, where the 17 active fragments from the XChem Mpro screen were used as the pharmacophore queries to search the ZINC databases of natural compounds and natural derivatives. This search yielded 134 hits that were then subjected to multiple rounds of in silico analyses, including blind and focused docking against the 3D structure of the main protease. We scrutinized the poses, scores, and protein-ligand interactions and selected a number of hits. The scaffolds of our seven hits were structurally distinct from the known inhibitor scaffolds, thus indicating scaffold novelty. You can find our manuscript on this work at: https://www. mdpi. com/900426.",,,,,,,,,,FALSE,FALSE,3.878630429,0.2739965,0,,21/11/2020,,,-1,4,FALSE,7,7,710,109,109,DOCKING,12.08256894,11.20191655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-08fa0751-1,MIC-UNK-08fa0751,O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)cc2C(F)(F)CO,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Shorter, harder to oxidize analogue.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.334229719,0.3392548,3,,21/11/2020,,,-1,4,FALSE,287,2,38,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-08fa0751-2,MIC-UNK-08fa0751,O=C(Cc1cc(Cl)cc(C(F)(F)CO)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Shorter, harder to oxidize analogue.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.51114224,0.18969548,2,,21/11/2020,,,-1,4,FALSE,287,2,38,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-3,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCc2cc(F)ccc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.544973894,0.32248697,2,,21/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-4,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COc2ccccc2C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.525246887,0.32436183,2,,21/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-14,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCOC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.473252206,0.35313764,3,,21/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-23,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCc2ccccc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.459601484,0.3527495,3,,21/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-26,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2F)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.482050462,0.3244316,2,,21/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-29,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1Cc2ccccc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.488038968,0.32332072,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-31,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.411486394,0.3245233,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-32,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(OC2CCOC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.524118833,0.3299866,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-33,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COc2cc(F)ccc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.640393304,0.32079652,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-45,ALP-POS-e980f4ea,CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.447873002,0.32970494,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-54,ALP-POS-e980f4ea,CC(c1ccccc1)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.339397415,0.31860882,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-57,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COC2(CCCC2)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,4.206682577,0.32260647,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-58,ALP-POS-e980f4ea,Cc1ccccc1C(C)N(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.469882282,0.31868067,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-61,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCC2(CCC2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,4.067973634,0.32384345,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e980f4ea-66,ALP-POS-e980f4ea,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCOC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi library - varying amine. Target log P reduction,,,,,,,,,Ugi,FALSE,FALSE,3.467271569,0.321243,2,,22/11/2020,,,-1,4,FALSE,893,15,53,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-56cf811e-1,DAR-DIA-56cf811e,C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of DAR-DIA-076fb6ea-1 and DAR-DIA-076fb6ea-3 based on suggestions from pwkenny.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.648268138,0.116204344,1,,22/11/2020,,,-1,4,FALSE,837,6,91,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-56cf811e-2,DAR-DIA-56cf811e,C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of DAR-DIA-076fb6ea-1 and DAR-DIA-076fb6ea-3 based on suggestions from pwkenny.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.715955135,0.116176456,1,,22/11/2020,,,-1,4,FALSE,837,6,91,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-56cf811e-3,DAR-DIA-56cf811e,N#C/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of DAR-DIA-076fb6ea-1 and DAR-DIA-076fb6ea-3 based on suggestions from pwkenny.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.784090997,0.21412084,2,,22/11/2020,,,-1,4,FALSE,837,6,91,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-56cf811e-4,DAR-DIA-56cf811e,Cc1ccncc1N(C(=O)/C=C/C#N)C(=O)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of DAR-DIA-076fb6ea-1 and DAR-DIA-076fb6ea-3 based on suggestions from pwkenny.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.847559096,0.2139716,2,,22/11/2020,,,-1,4,FALSE,837,6,91,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-56cf811e-5,DAR-DIA-56cf811e,O=C(/C=C/C(F)(F)F)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of DAR-DIA-076fb6ea-1 and DAR-DIA-076fb6ea-3 based on suggestions from pwkenny.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.805083725,0.14093484,1,,22/11/2020,,,-1,4,FALSE,837,6,91,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-56cf811e-6,DAR-DIA-56cf811e,Cc1ccncc1N(C(=O)/C=C/C(F)(F)F)C(=O)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of DAR-DIA-076fb6ea-1 and DAR-DIA-076fb6ea-3 based on suggestions from pwkenny.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.852784852,0.13762225,1,,22/11/2020,,,-1,4,FALSE,837,6,91,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-1,ED_-GRI-5b13fbe2,O=C(O)c1cc(CNCCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)on1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.579905479,0.40760767,3,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-2,ED_-GRI-5b13fbe2,CC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCc1cc(C(=O)O)no1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.921730393,0.44828638,3,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-3,ED_-GRI-5b13fbe2,NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.050485379,0.379321,2,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-4,ED_-GRI-5b13fbe2,N[C@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.050485379,0.37876683,2,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-5,ED_-GRI-5b13fbe2,N[C@@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.050485379,0.37876683,2,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-6,ED_-GRI-5b13fbe2,CN(C)CC(=O)NC[C@@H](O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.769063915,0.41050753,3,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-7,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CC3CNCCO3)nn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.020331193,0.37466496,2,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-8,ED_-GRI-5b13fbe2,NCCNCCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.49287717,0.3293259,2,,22/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-9,ED_-GRI-5b13fbe2,NCC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.117088844,0.37912908,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-10,ED_-GRI-5b13fbe2,CC(N)(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.167278183,0.37193,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-11,ED_-GRI-5b13fbe2,NC(=O)CN1CCN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.424432582,0.33048654,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-12,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCN(CCO)CCOCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.595167305,0.40804276,3,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-13,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CN[C@@H](CO)CN2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.206307514,0.5187079,3,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-14,ED_-GRI-5b13fbe2,O=C(O)CCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.355049746,0.32795912,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-15,ED_-GRI-5b13fbe2,CN(CCN)CCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.549588649,0.32893264,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-16,ED_-GRI-5b13fbe2,NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.989106748,0.37906703,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-17,ED_-GRI-5b13fbe2,N[C@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.989106748,0.37878865,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-18,ED_-GRI-5b13fbe2,N[C@@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.989106748,0.37825152,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-19,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCNCCOCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.550316682,0.338161,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-20,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OC[C@H]2CNC[C@H](CO)O2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.12727115,0.50366706,4,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-21,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CNC[C@H](CO)O2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.12727115,0.46908373,4,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-22,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CNC[C@@H](CO)O2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.12727115,0.46880952,4,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-23,ED_-GRI-5b13fbe2,NCc1cnn2c1CN(CCO[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.812378331,0.33870703,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-24,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CC3CNC3)nn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.699568752,0.3323776,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-25,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCOCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.474695352,0.33652195,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-26,ED_-GRI-5b13fbe2,NC1CC(Cn2cc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nn2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.734383265,0.33539122,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-27,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCn2cc(CN3CCNCC3)cn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.618339523,0.32903296,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-28,ED_-GRI-5b13fbe2,NCc1nnn(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1C(F)F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.854779406,0.3416553,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-29,ED_-GRI-5b13fbe2,NCCOCCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.481879968,0.3266658,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-30,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.402252928,0.3294177,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-31,ED_-GRI-5b13fbe2,O=C1CN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCN1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.507573674,0.33113816,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-32,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C3CNC3)nn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.717517134,0.3291061,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-33,ED_-GRI-5b13fbe2,CN(C)CCNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.423730027,0.32932812,2,,23/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-34,ED_-GRI-5b13fbe2,CN(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)CC(F)(F)C(N)=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.753972595,0.34021693,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-35,ED_-GRI-5b13fbe2,Nc1c(C2=CCNCC2)cnn1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.897105025,0.34245524,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-36,ED_-GRI-5b13fbe2,NC(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.995624417,0.38312507,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-37,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C[C@@H]3CCCN3)nn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.97759744,0.37310618,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-38,ED_-GRI-5b13fbe2,NCc1cnn2c1CN(CCCO[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.812158871,0.33689755,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-39,ED_-GRI-5b13fbe2,O=C1NC[C@H](CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.960441792,0.37890399,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-40,ED_-GRI-5b13fbe2,NC[C@H](F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.814293266,0.37253028,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-41,ED_-GRI-5b13fbe2,NC[C@@H](F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.814293266,0.37025717,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-42,ED_-GRI-5b13fbe2,N[C@@H](CF)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.849315985,0.36937952,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-43,ED_-GRI-5b13fbe2,N[C@H](CF)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.849315985,0.36937952,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-44,ED_-GRI-5b13fbe2,Cc1c(CN)nnn1CC(F)(F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.938923653,0.34074628,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-45,ED_-GRI-5b13fbe2,NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Cc1cn(CC2CC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.994917005,0.37737575,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-46,ED_-GRI-5b13fbe2,O=C(O)C1CCN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C(=O)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.770522601,0.39854467,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-47,ED_-GRI-5b13fbe2,O=C(O)C(F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.793962504,0.42879024,3,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-48,ED_-GRI-5b13fbe2,CC(O)CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.689961741,0.37396982,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-49,ED_-GRI-5b13fbe2,NCC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.086963718,0.3776865,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-50,ED_-GRI-5b13fbe2,N#CC1(C(=O)O)CC1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.278405632,0.41138938,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-51,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCC2(COC3CNC3)COC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.847313731,0.40862232,3,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-52,ED_-GRI-5b13fbe2,CC(N)(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.090555658,0.37828,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-54,ED_-GRI-5b13fbe2,NCc1nnn(CCCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1C(F)F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.850378911,0.33986852,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-55,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCC2(F)CNCC2CO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.347410939,0.4162693,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-56,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCc2nnn[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.669266286,0.32634097,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-57,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCc2ccn[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol. P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.548520891,0.3263133,2,,24/11/2020,,,-1,4,FALSE,770,75,463,187,187,MANUAL_POSSIBLY,67.59978723,27.23949149,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-58,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCn2cc(C3CCCN3)nn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.009491865,0.37625387,2,,24/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-59,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.407276228,0.3338063,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-60,ED_-GRI-5b13fbe2,NC1CCc2nn(CCO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.021862272,0.37822658,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-61,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C3CCNC3)nn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.963107874,0.37380457,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-62,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCOC2CNC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.592692699,0.33731005,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-63,ED_-GRI-5b13fbe2,Cc1c(CN)nnn1CCCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.684939555,0.33994707,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-64,ED_-GRI-5b13fbe2,N[C@@H]1CC[C@H](n2cc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nn2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.155887702,0.51143193,3,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-65,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCN2CCNCC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.504603286,0.334063,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-66,ED_-GRI-5b13fbe2,CN1CCOC(c2ncc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.057272274,0.36830676,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-67,ED_-GRI-5b13fbe2,CN1CCc2nnc(NCCO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.757058466,0.33845678,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-68,ED_-GRI-5b13fbe2,C[C@H](N)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.671316594,0.36746314,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-69,ED_-GRI-5b13fbe2,NC1CC1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.991756382,0.39874348,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-70,ED_-GRI-5b13fbe2,N[C@@H]1C[C@@H]1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.991756382,0.39874348,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-71,ED_-GRI-5b13fbe2,N[C@@H]1C[C@H]1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.991756382,0.39874348,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-72,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.313621727,0.32634157,2,,25/11/2020,01/12/2020,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-73,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCC2(c3nnn[nH]3)CC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.925951296,0.34160018,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-74,ED_-GRI-5b13fbe2,CN1CCOC(c2nccc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.063057295,0.36835903,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ED_-GRI-5b13fbe2-75,ED_-GRI-5b13fbe2,O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCn2cc(NC3CC3)cn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by Mitsunobu (or derived chemistry) from the primary alcohol,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.627808264,0.34044316,2,,25/11/2020,,,-1,4,FALSE,770,75,129,19,19,MANUAL_POSSIBLY,46.6,17.281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-1,EDG-MED-4c68219f,CC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)CN1OCC(N)C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.365299472,0.40447876,2,,25/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-2,EDG-MED-4c68219f,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.772820078,0.34661874,2,,25/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-3,EDG-MED-4c68219f,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(NC2COC2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.683540364,0.3361324,2,,25/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-4,EDG-MED-4c68219f,O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CCN3CCOCC3)nn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.612832365,0.33496353,2,,25/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-5,EDG-MED-4c68219f,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCCN1CC2(COC2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.099097366,0.3298787,2,,25/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-6,EDG-MED-4c68219f,NC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.362003952,0.3267086,2,,25/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-7,EDG-MED-4c68219f,CN(C)CCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.389054187,0.3304482,2,,25/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-8,EDG-MED-4c68219f,O=C(Nc1cncc2ccccc12)[C@]1(OCc2nnn[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.660489108,0.3262101,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-9,EDG-MED-4c68219f,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccnn1C1CNC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.677950366,0.33583316,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-10,EDG-MED-4c68219f,NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.344731128,0.32639813,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-11,EDG-MED-4c68219f,O=C(O)CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.363605288,0.33073094,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-12,EDG-MED-4c68219f,O=C(O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303249549,0.32788104,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-13,EDG-MED-4c68219f,CN(C)CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.393600211,0.3297623,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-14,EDG-MED-4c68219f,O=C(Nc1cncc2ccccc12)[C@]1(O[C@@H]2CN[C@H](CO)C2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.077892946,0.40590608,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-16,EDG-MED-4c68219f,CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.366298762,0.3267644,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-17,EDG-MED-4c68219f,O=C(Nc1cncc2ccccc12)[C@]1(OCc2ncc[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.522222328,0.32641774,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-4c68219f-18,EDG-MED-4c68219f,O=C(O)C1CCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,P1' exploration of primary alcohol intermediate that could be made by alkylation of halo reagent.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.421274616,0.3299109,2,,26/11/2020,,,-1,4,FALSE,770,17,99,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-1,EDG-MED-90036822,NC(=O)CNCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.699605192,0.2921166,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-2,EDG-MED-90036822,NCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.2680603,0.28006607,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-3,EDG-MED-90036822,NC[C@@H](F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.781499392,0.32403427,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-4,EDG-MED-90036822,NC[C@H](F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.781499392,0.32177883,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-5,EDG-MED-90036822,N[C@H](CF)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.745543448,0.32370743,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-6,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CNC2)nn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.617629131,0.28320497,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-7,EDG-MED-90036822,NCCCN1CC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.733593863,0.33433947,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-8,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)c1cn[nH]c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.943325122,0.33246827,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-9,EDG-MED-90036822,CNCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.289629519,0.28065294,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-10,EDG-MED-90036822,C[C@H](N)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.541885001,0.32158858,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-11,EDG-MED-90036822,C[C@@H](N)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.541885001,0.32158804,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-12,EDG-MED-90036822,NC(=O)C1CCN1C/C=C/C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.901167593,0.35990098,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-13,EDG-MED-90036822,O=C(CO)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.273688845,0.27974358,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-14,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)CCN1CCOCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.752543269,0.3350854,2,,26/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-15,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)CO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.751440651,0.3233071,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-16,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)CF,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.790379812,0.32442093,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-17,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)CF,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.790379812,0.32258093,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-18,EDG-MED-90036822,O=C(Cn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.385564789,0.2783147,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-19,EDG-MED-90036822,Cn1ccnc1C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.866893954,0.33273935,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-20,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)c1cnc[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.928782422,0.33139616,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-21,EDG-MED-90036822,CN(C)CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.286048907,0.27897656,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-22,EDG-MED-90036822,CC(CN)(CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)OCCO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.968965715,0.3305814,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-23,EDG-MED-90036822,CC(N)CCc1[nH]nnc1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.103013167,0.32916948,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-24,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(F)COC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.6259933,0.28278202,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-25,EDG-MED-90036822,Cn1cnc(C(F)C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.974821954,0.33503106,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-26,EDG-MED-90036822,Cn1cncc1C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.932898569,0.334861,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-27,EDG-MED-90036822,NCC(OCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.892519365,0.33736023,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-28,EDG-MED-90036822,C[C@H](O)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.587116313,0.32072774,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-29,EDG-MED-90036822,C[C@@H](O)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.587116313,0.32072774,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-30,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CNC1COC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.749490497,0.2943236,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-31,EDG-MED-90036822,O=C(Cc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.449653732,0.28054503,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-32,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1n[nH]cc1F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.649119177,0.28088498,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-33,EDG-MED-90036822,COC(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.749602888,0.3242042,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-34,EDG-MED-90036822,COCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.226988553,0.2799626,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-35,EDG-MED-90036822,N[C@H]1C[C@@H](C(F)C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.959064849,0.33221436,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-36,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)n1ccnc1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.913331244,0.3232913,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-37,EDG-MED-90036822,CC(O)C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.948660192,0.352328,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-38,EDG-MED-90036822,CC(O)CNCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.945711901,0.33447427,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-39,EDG-MED-90036822,CC(CO)NCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.959270164,0.33442727,2,,27/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-40,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CN1CC(O)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.696020272,0.29391783,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-41,EDG-MED-90036822,Cn1ccnc1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.433062656,0.28198338,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-42,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC(N2CC(O)C2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.567663348,0.2910337,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-43,EDG-MED-90036822,Cc1cncn1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.476108653,0.28108442,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-44,EDG-MED-90036822,O=C(CCF)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.535462277,0.29701933,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-45,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)c1ncc[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.731263595,0.2822972,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-46,EDG-MED-90036822,COCCNCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.637579637,0.29378802,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-47,EDG-MED-90036822,C[C@@H](C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(C)C,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.627978864,0.32186374,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-48,EDG-MED-90036822,C[C@H](C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(C)C,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.627978864,0.3224425,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-49,EDG-MED-90036822,O=C(Cc1cnc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.418993155,0.28241867,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-50,EDG-MED-90036822,O=C(Cc1c[nH]cn1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.53323402,0.28091437,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-51,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)CCF,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.797004021,0.32673493,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-52,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CNCCCO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.663345701,0.29435894,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-53,EDG-MED-90036822,CCn1cnc(C(F)C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.0157017,0.33207214,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-54,EDG-MED-90036822,O=C(CCn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.385064583,0.2783567,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-55,EDG-MED-90036822,NC1CN(c2ccc(C(=O)N[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.450390202,0.28416649,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-56,EDG-MED-90036822,N#CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.382158857,0.27854297,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-57,EDG-MED-90036822,NC(CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.798429272,0.32594678,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-58,EDG-MED-90036822,NC(CF)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.747367693,0.32901973,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-59,EDG-MED-90036822,N[C@H](CF)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.747367693,0.32899854,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-60,EDG-MED-90036822,CC(C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)n1ccnc1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.739905342,0.32160753,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-61,EDG-MED-90036822,O=C(CN1CCC1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.211036887,0.27981952,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-62,EDG-MED-90036822,CN(C)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.287658727,0.2791049,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-63,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.382206968,0.2790184,2,,28/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-64,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CN(CC(F)F)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.530046504,0.28192878,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-65,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CN(CCF)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.495830872,0.28387743,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-66,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn[nH]c1F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.562571971,0.28167498,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-67,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)c1cnc[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.726151595,0.29067138,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-68,EDG-MED-90036822,CN(CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.353135606,0.2805645,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-69,EDG-MED-90036822,NC[C@@]1(F)CC[C@H](C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.173047282,0.3830446,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-70,EDG-MED-90036822,NC[C@@]1(F)CC[C@@H](C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.173047282,0.3830446,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-71,EDG-MED-90036822,O=C1NCCN1CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.756550125,0.292584,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-72,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc(F)n[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.580765817,0.28134787,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-73,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1C2CCCN21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.101395667,0.38513744,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-74,EDG-MED-90036822,CN1CC(F)CC1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.987253848,0.3622403,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-75,EDG-MED-90036822,CN1C[C@H](F)C[C@H]1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.987253848,0.3610722,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-76,EDG-MED-90036822,O=C(Nc1cncc2ccccc12)[C@]1(NC(=O)[C@H]2C[C@@](F)(CO)C2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.660385125,0.3648363,3,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-77,EDG-MED-90036822,O=C(Nc1cncc2ccccc12)[C@]1(NC(=O)[C@H]2C[C@](F)(CO)C2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.660385125,0.36641273,3,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-78,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C(O)C1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.042765119,0.36125243,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-79,EDG-MED-90036822,Cc1[nH]nc(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.526266717,0.28280586,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-80,EDG-MED-90036822,CC(C#N)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.701942224,0.32043236,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-81,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)CC1CNC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.945005129,0.32434797,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-82,EDG-MED-90036822,O=C(CCc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.439938709,0.28143245,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-83,EDG-MED-90036822,CN1CCC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.584952742,0.32008815,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-84,EDG-MED-90036822,N#CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.62560789,0.28404474,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-85,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1C[C@@H](O)[C@H](F)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.20651228,0.40361536,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-86,EDG-MED-90036822,CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.176144654,0.27874267,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-87,EDG-MED-90036822,CN(C)CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.604636714,0.2847486,2,,29/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-88,EDG-MED-90036822,NCC(CCF)CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.876044146,0.33354786,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-89,EDG-MED-90036822,O=C(CC1CCC2(CNC2)CO1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.43334713,0.32548466,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-90,EDG-MED-90036822,NC(C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccccc1F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.649105284,0.3245472,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-91,EDG-MED-90036822,NC(C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cccc(F)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.605940236,0.32366297,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-92,EDG-MED-90036822,CN(CCC#N)CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.76227901,0.2935422,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-93,EDG-MED-90036822,O=C(CCc1c[nH]cn1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.539831016,0.28056806,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-94,EDG-MED-90036822,CC1CC1C(O)C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.377390676,0.40267092,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-95,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C1CCNCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.899929479,0.32393983,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-96,EDG-MED-90036822,NC(CCF)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.810147873,0.3393459,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-97,EDG-MED-90036822,CN1CCC([C@@H](O)CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.787872093,0.33421433,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-98,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCCN1CC(F)F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.770018503,0.32287407,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-99,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C(O)C1CCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.049412512,0.36129683,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-100,EDG-MED-90036822,O=C(CCF)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.38874866,0.28052247,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-101,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)C1CC(F)(F)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.952135172,0.32407644,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-102,EDG-MED-90036822,CCN(CC)CC(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.838954681,0.32675737,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-103,EDG-MED-90036822,NCC1CC2(C1)CC(C(=O)N[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)C2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.094948772,0.28207737,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-104,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ncc(C2CCNC2)cn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.936149596,0.33738372,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-105,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CNC1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.620948602,0.29402587,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-106,EDG-MED-90036822,NCCC(F)(F)CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.608813971,0.2802076,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-107,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc(F)c[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.500463954,0.28064114,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-108,EDG-MED-90036822,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C(O)CC1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,4.066790135,0.36246267,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-109,EDG-MED-90036822,O=C(CCN1CCC(F)C1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.696661086,0.3238859,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-90036822-110,EDG-MED-90036822,CCN(C)CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,From coupling in-stock acids to EDG-MED-971238d3-4.,,,,,,,,,Ugi,FALSE,FALSE,3.660781812,0.2897333,2,,30/11/2020,,,-1,4,FALSE,770,110,53,6,6,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-a6bd50ad-1,EDJ-MED-a6bd50ad,O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Single enantiomer Cl analogue of MAT-POS-8d5af1ef-1 ligand efficiency promising and altering metabolic fate. enantiopure forms of MIC-UNK-45817b9b-1.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.796485076,0,0,,30/11/2020,14/12/2020,,-1,4,FALSE,770,2,317,131,131,MANUAL_POSSIBLY,43.25387097,24.17617419,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-92e193ae-1,EDJ-MED-92e193ae,O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Single enantiomer of ALP-POS-477dc5b7-2 - good ligand efficiency.,0.23,6.638272164,,P0034,P0034,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.878462908,0,0,01/12/2020,01/12/2020,14/12/2020,08/01/2021,5,5,FALSE,770,2,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-92e193ae-2,EDJ-MED-92e193ae,O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Single enantiomer of ALP-POS-477dc5b7-2 - good ligand efficiency.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.878462908,0,0,01/12/2020,01/12/2020,01/12/2020,08/01/2021,5,5,FALSE,770,2,67,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-1,CHO-MSK-5891c1ff,O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2C[C@@H](CO)CO2)CCOc2ccc(Cl)cc21,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.069688533,0.3994815,2,,01/12/2020,,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-2,CHO-MSK-5891c1ff,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCO1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.906168564,0.37187532,2,,01/12/2020,28/02/2021,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-3,CHO-MSK-5891c1ff,O=C1OCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.510444116,0.32640272,2,,01/12/2020,28/02/2021,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-4,CHO-MSK-5891c1ff,NC(=O)[C@H]1CCCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.722836969,0.37075412,2,,01/12/2020,,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-5,CHO-MSK-5891c1ff,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@H]1CCS(=O)(=O)C1,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.911751339,0.3728687,2,,01/12/2020,,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-6,CHO-MSK-5891c1ff,O=C1COCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.528474373,0.32647374,2,,01/12/2020,01/12/2020,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-7,CHO-MSK-5891c1ff,O=C(Nc1cncc2ccccc12)[C@]1(OCc2n[nH]c(=O)s2)CCOc2ccc(Cl)cc21,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.749718411,0.33163154,2,,01/12/2020,,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-8,CHO-MSK-5891c1ff,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CC1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.332619663,0.32713652,2,,01/12/2020,01/12/2020,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-9,CHO-MSK-5891c1ff,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)F,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.500669321,0.3291622,2,,01/12/2020,,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-10,CHO-MSK-5891c1ff,O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.333528693,0.32704246,2,,01/12/2020,28/02/2021,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-5891c1ff-11,CHO-MSK-5891c1ff,N#CCCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,John Chodera,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP predictions <=-2. 5kcal DDG for sprint 5 with direct O-link to EDG-MED-971238d3-1. submitted by Matt Robinson, on behalf of Chodera Lab",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.451887274,0.32807755,2,,01/12/2020,,,-1,5,FALSE,74,11,139,22,22,FEP,8.981794872,16.25001282,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-281d2ee9-1,MAT-POS-281d2ee9,CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Isoquinoline versions of RAL-THA-6b94ceba-10, ENA-ENA-cf881d10-1, WIL-MOD-03b86a88-3.",2.62,5.581698709,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.789688725,0,0,02/12/2020,02/12/2020,01/12/2020,20/01/2021,5,5,FALSE,862,2,87,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-281d2ee9-3,MAT-POS-281d2ee9,O=C(Cc1cc(Cl)cc(-c2nnn[nH]2)c1)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Isoquinoline versions of RAL-THA-6b94ceba-10, ENA-ENA-cf881d10-1, WIL-MOD-03b86a88-3.",21.4,4.669586227,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.572992445,0,0,02/12/2020,02/12/2020,01/12/2020,28/01/2021,5,5,FALSE,862,2,87,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7d68125a-1,PET-UNK-7d68125a,CC(C)(C)c1ccc(N(C(=O)C2(C#N)CC2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs aim to present a nitrile warhead to the catalytic cysteine and the compounds would accessed by using the appropriate alpha-cyano carboxylic acids in the Ugi synthesis. The designs are ordered by perceived attractiveness and I would recommend starting with 1st (cyclopropane linker). The nitrile in the 3rd design (CF2 linker) is likely to be the most electrophilic of the nitriles in the set. The 4th design is likely to be the most synthetically accessible of the set and may allow the idea to be tested easily. However, using CH2 to link a nitrile to a carbonyl group can lead to problems (potential for enolisation and carbanion formation) with stability and assay interference. The pdb file contains a (modified) 6w63 crystal structure and the fluorophenethyl in each of the designs has been truncated to methyl in the pdb file. Proposed binding modes were generated by first modelling the des-cyano structures and then editing in the imine groups. No attempt was made to model the covalent bond explicitly",,,,,,,,,Ugi,FALSE,FALSE,3.179148111,0.28117752,2,,02/12/2020,,,-1,5,FALSE,620,4,1025,168,168,MANUAL,13.1102381,11.06929048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7d68125a-2,PET-UNK-7d68125a,CC(C)(C#N)C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs aim to present a nitrile warhead to the catalytic cysteine and the compounds would accessed by using the appropriate alpha-cyano carboxylic acids in the Ugi synthesis. The designs are ordered by perceived attractiveness and I would recommend starting with 1st (cyclopropane linker). The nitrile in the 3rd design (CF2 linker) is likely to be the most electrophilic of the nitriles in the set. The 4th design is likely to be the most synthetically accessible of the set and may allow the idea to be tested easily. However, using CH2 to link a nitrile to a carbonyl group can lead to problems (potential for enolisation and carbanion formation) with stability and assay interference. The pdb file contains a (modified) 6w63 crystal structure and the fluorophenethyl in each of the designs has been truncated to methyl in the pdb file. Proposed binding modes were generated by first modelling the des-cyano structures and then editing in the imine groups. No attempt was made to model the covalent bond explicitly",,,,,,,,,Ugi,FALSE,FALSE,3.156715853,0.19724116,1,,02/12/2020,,,-1,5,FALSE,620,4,1025,168,168,MANUAL,13.1102381,11.06929048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7d68125a-3,PET-UNK-7d68125a,CC(C)(C)c1ccc(N(C(=O)C(F)(F)C#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs aim to present a nitrile warhead to the catalytic cysteine and the compounds would accessed by using the appropriate alpha-cyano carboxylic acids in the Ugi synthesis. The designs are ordered by perceived attractiveness and I would recommend starting with 1st (cyclopropane linker). The nitrile in the 3rd design (CF2 linker) is likely to be the most electrophilic of the nitriles in the set. The 4th design is likely to be the most synthetically accessible of the set and may allow the idea to be tested easily. However, using CH2 to link a nitrile to a carbonyl group can lead to problems (potential for enolisation and carbanion formation) with stability and assay interference. The pdb file contains a (modified) 6w63 crystal structure and the fluorophenethyl in each of the designs has been truncated to methyl in the pdb file. Proposed binding modes were generated by first modelling the des-cyano structures and then editing in the imine groups. No attempt was made to model the covalent bond explicitly",,,,,,,,,Ugi,FALSE,FALSE,3.256131237,0.229853,1,,02/12/2020,,,-1,5,FALSE,620,4,1025,168,168,MANUAL,13.1102381,11.06929048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7d68125a-4,PET-UNK-7d68125a,CC(C)(C)c1ccc(N(C(=O)CC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs aim to present a nitrile warhead to the catalytic cysteine and the compounds would accessed by using the appropriate alpha-cyano carboxylic acids in the Ugi synthesis. The designs are ordered by perceived attractiveness and I would recommend starting with 1st (cyclopropane linker). The nitrile in the 3rd design (CF2 linker) is likely to be the most electrophilic of the nitriles in the set. The 4th design is likely to be the most synthetically accessible of the set and may allow the idea to be tested easily. However, using CH2 to link a nitrile to a carbonyl group can lead to problems (potential for enolisation and carbanion formation) with stability and assay interference. The pdb file contains a (modified) 6w63 crystal structure and the fluorophenethyl in each of the designs has been truncated to methyl in the pdb file. Proposed binding modes were generated by first modelling the des-cyano structures and then editing in the imine groups. No attempt was made to model the covalent bond explicitly",,,,,,,,,Ugi,FALSE,FALSE,3.017807401,0.21053122,1,,02/12/2020,,,-1,5,FALSE,620,4,1025,168,168,MANUAL,13.1102381,11.06929048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIM-INF-fd8b8e92-1,TIM-INF-fd8b8e92,CN1CCN(C(=O)Cc2cnc3[nH]cccc2-3)CC1(C)C,,Tim Dudgeon,TRUE,FALSE,FALSE,FALSE,FALSE,"The Mpro-x1093 fragment screening hit is compared to the natural peptides suggesting a two phase plan for improvement, first by adding a pair of methyls to the piperazine ring (molecule M1) that closely mimic the LEU CD methyls in the P2 site, followed by extension on the opposite carbon on the ring in a way that can mimic the VAL in the P3 position. The M1 is available from Enamine. Full details can be found here: https://docs. google. com/document/d/1-9mCKOCFNFJy-dpm6VbYX0_TOHVPeV-nOe_ASx9jqJc. PDB file is of the M1 molecule in the Mpro-x1093 structure from where the MD simulation was started",,,,,,,,,,FALSE,FALSE,2.828258223,0.054319873,0,,02/12/2020,,,-1,5,FALSE,1,1,600,101,101,DOCKING,12.72396907,11.0250732,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-67c9d7d9-1,MAT-POS-67c9d7d9,O=c1[nH]c2nccc(F)c2cc1-c1cccc(Cl)c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Isolatable side product from Enamine synthesis,,,,,,,,,,FALSE,FALSE,2.275582277,0.3495404,3,,02/12/2020,,,-1,5,FALSE,862,1,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-61f30276-1,JOH-UNI-61f30276,O=c1[nH]c(Cc2cccc(Cl)c2)nc2cnccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Unexpected products, (CF3) confirmed by xray structure. Open form synthesis is being perfomed (amidation of ester under forced conditions led to ring closure) To be submitted shortly, made in our lab by PhD and postdocs (Arathy Jose and Dr Dan Guest)",,,,,,,,,,FALSE,FALSE,2.285940692,0.08449715,1,,02/12/2020,,,-1,5,FALSE,251,6,252,41,41,MANUAL_POSSIBLY,11.77571429,13.32500476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-61f30276-2,JOH-UNI-61f30276,O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2cnccc12,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"Unexpected products, (CF3) confirmed by xray structure. Open form synthesis is being perfomed (amidation of ester under forced conditions led to ring closure) To be submitted shortly, made in our lab by PhD and postdocs (Arathy Jose and Dr Dan Guest). Sorry, long overdue compounds. Delay, a consequence of the pandemic, social distancing etc but we got there in the end and these might ""plug a gap"" in the SAR",,,,,,,,,,FALSE,FALSE,2.390902762,0.0843435,1,,02/12/2020,,28/01/2021,5,5,FALSE,251,6,831,325,325,MANUAL_POSSIBLY,120.8212195,34.78063537,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-61f30276-3,JOH-UNI-61f30276,O=c1[nH]c(Cc2cccc(S(F)(F)(F)(F)F)c2)nc2cnccc12,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"Unexpected products, (CF3) confirmed by xray structure. Open form synthesis is being perfomed (amidation of ester under forced conditions led to ring closure) To be submitted shortly, made in our lab by PhD and postdocs (Arathy Jose and Dr Dan Guest). Sorry, long overdue compounds. Delay, a consequence of the pandemic, social distancing etc but we got there in the end and these might ""plug a gap"" in the SAR",,,,,,,,,,FALSE,FALSE,3.216578259,0.18113467,2,,02/12/2020,,28/01/2021,5,5,FALSE,251,6,831,325,325,MANUAL_POSSIBLY,120.8212195,34.78063537,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-61f30276-4,JOH-UNI-61f30276,COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Unexpected products, (CF3) confirmed by xray structure. Open form synthesis is being perfomed (amidation of ester under forced conditions led to ring closure) To be submitted shortly, made in our lab by PhD and postdocs (Arathy Jose and Dr Dan Guest)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.061095741,0.08368924,0,,02/12/2020,,,-1,5,FALSE,251,6,252,41,41,MANUAL_POSSIBLY,11.77571429,13.32500476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-a28eba03-1,MIC-UNK-a28eba03,CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinolines were more potent than benzotriazole compounds, so I expect similiar pattern there. Tertiary carbon in TIM-INF-fd8b8e92-1 occupies area similar to tert-butyl groups in many of Ugi compounds, so maybe there is some potential for merging.",,,,,,,,,,FALSE,FALSE,2.413375963,0.05417165,0,,03/12/2020,,,-1,5,FALSE,287,4,248,36,36,MANUAL,11.11559441,13.01808042,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-a28eba03-2,MIC-UNK-a28eba03,CN1CCN(C(=O)Cc2cncc3ccccc23)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinolines were more potent than benzotriazole compounds, so I expect similiar pattern there. Tertiary carbon in TIM-INF-fd8b8e92-1 occupies area similar to tert-butyl groups in many of Ugi compounds, so maybe there is some potential for merging.",,,,,,,,,,FALSE,FALSE,2.022932772,0.053868793,0,,03/12/2020,,,-1,5,FALSE,287,4,248,36,36,MANUAL,11.11559441,13.01808042,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-a28eba03-3,MIC-UNK-a28eba03,CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinolines were more potent than benzotriazole compounds, so I expect similiar pattern there. Tertiary carbon in TIM-INF-fd8b8e92-1 occupies area similar to tert-butyl groups in many of Ugi compounds, so maybe there is some potential for merging.",,,,,,,,,,FALSE,FALSE,2.303002851,0.05445194,0,,03/12/2020,,,-1,5,FALSE,287,4,248,36,36,MANUAL,11.11559441,13.01808042,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-a28eba03-4,MIC-UNK-a28eba03,CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Quinolines were more potent than benzotriazole compounds, so I expect similiar pattern there. Tertiary carbon in TIM-INF-fd8b8e92-1 occupies area similar to tert-butyl groups in many of Ugi compounds, so maybe there is some potential for merging.",,,,,,,,,,FALSE,FALSE,2.224449005,0.054443676,0,,03/12/2020,,,-1,5,FALSE,287,4,248,36,36,MANUAL,11.11559441,13.01808042,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-460e637d-1,MIC-UNK-460e637d,CN1CCN(C(=O)Cc2cncc3ccccc23)CC1CNS(N)(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some attempts to fill out beta-lactam pocket. This only will make sense if either AAR-POS-d2a4d1df-20 or something like MIC-UNK-a28eba03-2 turns out to be potent.,,,,,,,,,,FALSE,FALSE,3.022489989,0.20363662,1,,03/12/2020,,,-1,5,FALSE,287,3,165,24,24,MANUAL_POSSIBLY,5.172988506,9.560794253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-460e637d-2,MIC-UNK-460e637d,CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COC1CC(=O)N1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some attempts to fill out beta-lactam pocket. This only will make sense if either AAR-POS-d2a4d1df-20 or something like MIC-UNK-a28eba03-2 turns out to be potent.,,,,,,,,,,FALSE,FALSE,3.477384762,0.37261033,3,,03/12/2020,,,-1,5,FALSE,287,3,165,24,24,MANUAL_POSSIBLY,5.172988506,9.560794253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-460e637d-3,MIC-UNK-460e637d,CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Some attempts to fill out beta-lactam pocket. This only will make sense if either AAR-POS-d2a4d1df-20 or something like MIC-UNK-a28eba03-2 turns out to be potent.,,,,,,,,,,FALSE,FALSE,2.907691666,0.19932759,1,,03/12/2020,,,-1,5,FALSE,287,3,165,24,24,MANUAL_POSSIBLY,5.172988506,9.560794253,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-1,LON-WEI-b2874fec,O=C1CCCN1Cc1cccc(C(=O)N2CCC(C3CCNC3)CC2)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.763495111,0,0,,03/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-2,LON-WEI-b2874fec,Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.581436628,0.124584705,0,,03/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-3,LON-WEI-b2874fec,CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCC(C2CCNC2)CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.801748373,0.12484732,0,,03/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-4,LON-WEI-b2874fec,O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.858164446,0.12502772,0,,03/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-5,LON-WEI-b2874fec,Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(S(=O)(=O)N(C)C)c1C,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.918127577,0,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-6,LON-WEI-b2874fec,Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.757191467,0,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-7,LON-WEI-b2874fec,CCCOc1c(Cl)cc(C(=O)N2CCC(C3CCNC3)CC2)cc1OCC,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.831833428,0,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-8,LON-WEI-b2874fec,CC(C)OCc1cc(C(=O)N2CCC(C3CCNC3)CC2)ccc1F,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.864395477,0.18632263,1,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-9,LON-WEI-b2874fec,O=C(c1cccc(N2CCCNC2=O)c1)N1CCC(C2CCNC2)CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.897529524,0,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-10,LON-WEI-b2874fec,CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.806120157,0,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-11,LON-WEI-b2874fec,Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(C)c1OC(F)F,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.92049101,0.12475552,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-12,LON-WEI-b2874fec,CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.717928524,0,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-13,LON-WEI-b2874fec,CCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(C2CCNC2)CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,2.852000021,0,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-14,LON-WEI-b2874fec,O=C(c1ccc2[nH]c(C(F)F)nc2c1)N1CCC(C2CCNC2)CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,3.036408153,0.12500983,0,,04/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-15,LON-WEI-b2874fec,O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.355988228,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-16,LON-WEI-b2874fec,O=C(Nc1ccc(Cl)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.416847968,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-17,LON-WEI-b2874fec,Cc1cccc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)n1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.625120749,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-18,LON-WEI-b2874fec,O=C(Nc1ccncc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.551392075,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-19,LON-WEI-b2874fec,O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.4214314,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-20,LON-WEI-b2874fec,COCCNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.534923835,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-21,LON-WEI-b2874fec,O=C(NCC1=[SH]C=CC1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,3.614632763,0.44476244,3,,05/12/2020,,,-1,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-22,LON-WEI-b2874fec,O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.450711178,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-23,LON-WEI-b2874fec,N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.596365316,0.12434477,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-24,LON-WEI-b2874fec,O=C(Nc1cccc(F)c1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.46841069,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-25,LON-WEI-b2874fec,O=C(Nc1cccnc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.540772439,0,0,,05/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-26,LON-WEI-b2874fec,CNCC1CCCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)C1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,,FALSE,FALSE,3.041454068,0,0,,06/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-b2874fec-27,LON-WEI-b2874fec,CN(C)C(=O)C(CNC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O)c1ccccc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,HTS follow up analogs in-stock at Enamine.,,,,,,,,,Ugi,FALSE,FALSE,3.10757964,0,0,,06/12/2020,,09/12/2020,5,5,FALSE,491,27,44,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b87f07d0-1,PET-UNK-b87f07d0,CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Hybridization of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2 with the objective of donating a hydrogen bond to the backbone amide carbonyl oxygen of E166 The submission consists of four designs, the first (design1) of which is a hybrid of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2. The other three designs are the results of potentially beneficial modifications of the primary design. The crystal structure (x10789) of TRY-UNI-2eddb1ff-7 was used as the protein model and the AAR-POS-d2a4d1df-2 cystallographic (x0104) ligand was used to direct binding mode generation. I would anticipate only proceeding with design2, design3, design4 when the activity of design1 has been established",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.254759275,0.14403205,1,,06/12/2020,,,-1,5,FALSE,620,4,723,102,102,MANUAL_POSSIBLY,15.15029412,13.73688992,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b87f07d0-2,PET-UNK-b87f07d0,CC(=O)N[C@H](C)CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Hybridization of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2 with the objective of donating a hydrogen bond to the backbone amide carbonyl oxygen of E166 The submission consists of four designs, the first (design1) of which is a hybrid of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2. The other three designs are the results of potentially beneficial modifications of the primary design. The crystal structure (x10789) of TRY-UNI-2eddb1ff-7 was used as the protein model and the AAR-POS-d2a4d1df-2 cystallographic (x0104) ligand was used to direct binding mode generation. I would anticipate only proceeding with design2, design3, design4 when the activity of design1 has been established",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.763923527,0.27772108,1,,06/12/2020,,,-1,5,FALSE,620,4,723,102,102,MANUAL_POSSIBLY,15.15029412,13.73688992,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b87f07d0-3,PET-UNK-b87f07d0,O=C(Cc1cc(Cl)cc(CCCNC(=O)C(F)(F)F)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Hybridization of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2 with the objective of donating a hydrogen bond to the backbone amide carbonyl oxygen of E166 The submission consists of four designs, the first (design1) of which is a hybrid of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2. The other three designs are the results of potentially beneficial modifications of the primary design. The crystal structure (x10789) of TRY-UNI-2eddb1ff-7 was used as the protein model and the AAR-POS-d2a4d1df-2 cystallographic (x0104) ligand was used to direct binding mode generation. I would anticipate only proceeding with design2, design3, design4 when the activity of design1 has been established",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.450670812,0.17809924,2,,06/12/2020,,,-1,5,FALSE,620,4,723,102,102,MANUAL_POSSIBLY,15.15029412,13.73688992,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b87f07d0-4,PET-UNK-b87f07d0,O=C(Cc1cc(Cl)cc(CCCNc2nnco2)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Hybridization of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2 with the objective of donating a hydrogen bond to the backbone amide carbonyl oxygen of E166 The submission consists of four designs, the first (design1) of which is a hybrid of ADA-UCB-6c2cb422-1 with the fragment hit AAR-POS-d2a4d1df-2. The other three designs are the results of potentially beneficial modifications of the primary design. The crystal structure (x10789) of TRY-UNI-2eddb1ff-7 was used as the protein model and the AAR-POS-d2a4d1df-2 cystallographic (x0104) ligand was used to direct binding mode generation. I would anticipate only proceeding with design2, design3, design4 when the activity of design1 has been established",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.721984522,0.16540891,2,,06/12/2020,,,-1,5,FALSE,620,4,723,102,102,MANUAL_POSSIBLY,15.15029412,13.73688992,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HYU-PHA-b2f04c4b-1,HYU-PHA-b2f04c4b,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,,Hyun Bae,FALSE,FALSE,FALSE,FALSE,FALSE,docking result.,,,,,,,,,,FALSE,FALSE,2.450474345,0,0,,06/12/2020,,,-1,5,FALSE,1,1,17,2,2,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-1,JOH-UNI-ee5ed7c8,C#CC(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.605070088,0.14416884,1,,06/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-2,JOH-UNI-ee5ed7c8,N#C/C=C/C(=O)c1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.692431257,0.28430617,3,,06/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-3,JOH-UNI-ee5ed7c8,O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(CC(F)(F)F)c12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.474389237,0.16894625,2,,06/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-4,JOH-UNI-ee5ed7c8,C#CC(=O)N1CCOc2cncc(NC(=O)Cc3cccc(Cl)c3)c21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.890103891,0.1786923,2,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-5,JOH-UNI-ee5ed7c8,C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.795929173,0.15543284,1,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-6,JOH-UNI-ee5ed7c8,N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.788388718,0.16263871,1,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-7,JOH-UNI-ee5ed7c8,CN(C(=O)C(CC#N)c1cccc(Cl)c1)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.029137406,0.15518638,1,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-8,JOH-UNI-ee5ed7c8,N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.23568313,0.16403835,1,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-9,JOH-UNI-ee5ed7c8,CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.425059727,0.16894543,2,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-10,JOH-UNI-ee5ed7c8,CN(C(=O)Cc1cccc(Cl)c1)c1c(CC(F)(F)F)ncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.554082885,0.17222998,2,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-11,JOH-UNI-ee5ed7c8,O=C(Cc1cccc(Cl)c1)Nc1c(CC(F)(F)F)ncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.38032833,0.16130956,2,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-12,JOH-UNI-ee5ed7c8,C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.095432861,0.17347217,2,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ee5ed7c8-13,JOH-UNI-ee5ed7c8,CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated. ""Double amides"" might be synthetically-difficult and might be unstable, react with water or polymerise. My feeling is that they could eject m-chlorophenylacetic acid after addition of the warhead on the NH? Just using DAR-DIA-56cf811e as an exemplar, could we redesign, with the warhead coming off somewhere else? This will need, obviously modelling input from the likes of @PWKenny as I'm probably not pointing towards the Cys any more. By eye, the NH and C=O might form an intramolecular H-bond so, N-methylation might disrupt this. I've also added my vanity CH2CF3 (non covalent but pretty decent, all the same), CF3-ethyl, to interact with a SH and possible nearby protein backbone C=O Using @Daren_Fearon range of warheads on the likes of NAU-LAT-4ce8bf23; DAN-LON-a5fc619e-3 might be further inspiration where this issue would not be anticipated",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.665496423,0.17415342,2,,07/12/2020,,,-1,5,FALSE,251,26,3407,1390,,MANUAL_POSSIBLY,516.354,86.11927223,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-edeb0d3a-3,EDJ-MED-edeb0d3a,COc1ccc(Cl)cc1OCCN(C)C(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Improve ALP-POS-05819dc4, 400nM permeability and potency. 5 position OMe adds ~ 3 fold potency, Me on chain amide to improve permeability. Makes matched square of compounds",,,,,,,,,quinolones,FALSE,FALSE,2.312735007,0.31210887,3,,07/12/2020,,,-1,5,FALSE,770,1,175,25,25,MANUAL_POSSIBLY,7.496666667,12.27030741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-1,JOH-IMS-54aa76a2,Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.828814517,0.3269615,4,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-2,JOH-IMS-54aa76a2,CCCCc1c(F)ccc(CS(N)(=O)=O)c1C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.467085043,0.16637671,2,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-3,JOH-IMS-54aa76a2,Cc1c(CS(N)(=O)=O)ccc(F)c1CO,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.600135486,0.24670479,3,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-4,JOH-IMS-54aa76a2,Cc1cc(CC(C)C)ccc1CS(N)(=O)=O,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.15678364,0.107907616,1,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-5,JOH-IMS-54aa76a2,Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.892959892,0.32429093,3,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-6,JOH-IMS-54aa76a2,Cc1cc(F)ccc1[C@](C)(CO)NC1CC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.906443675,0.1777409,1,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-7,JOH-IMS-54aa76a2,Cc1cc(F)ccc1COC1(C)CNC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.660714357,0.08538006,0,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-54aa76a2-8,JOH-IMS-54aa76a2,COCNc1ccc(F)cc1C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,,FALSE,FALSE,2.06001289,0.08502254,1,,08/12/2020,,,-1,5,FALSE,78,8,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAY-JBL-db550ec5-1,JAY-JBL-db550ec5,O=C/C=C/CCc1ccccc1,,Jay Breaux,FALSE,FALSE,FALSE,FALSE,FALSE,"GC 376 is a Mpro inhibitor - as the bisulfite adduct of the aldedhyde (but the aldehyde is the inhibitor). The above 5-phenyl-2-pentenal and the sodium bisulfite adduct could also be a Mpro inhibitors. The propenal could inhibit as the aldehyde adduct (1,2 addition) or as the Michael adduct (1. 4 addition). The bisulfite would have good solubility and would avoid metabolism to the corresponding acid would would be less active. The 5-phenylpropenal is a literature compound but the sodium bisulfite adduct is not Let me know if you have questions",,,,,,,,,,FALSE,FALSE,2.052431671,0.028500177,0,,08/12/2020,,,-1,5,FALSE,2,2,556,92,92,MANUAL_POSSIBLY,12.99986829,11.96968034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAY-JBL-db550ec5-2,JAY-JBL-db550ec5,O=S(O)C(O)/C=C/CCc1ccccc1,,Jay Breaux,FALSE,FALSE,FALSE,FALSE,FALSE,"GC 376 is a Mpro inhibitor - as the bisulfite adduct of the aldedhyde (but the aldehyde is the inhibitor). The above 5-phenyl-2-pentenal and the sodium bisulfite adduct could also be a Mpro inhibitors. The propenal could inhibit as the aldehyde adduct (1,2 addition) or as the Michael adduct (1. 4 addition). The bisulfite would have good solubility and would avoid metabolism to the corresponding acid would would be less active. The 5-phenylpropenal is a literature compound but the sodium bisulfite adduct is not Let me know if you have questions",,,,,,,,,,FALSE,FALSE,3.361408702,0.6518407,,,08/12/2020,,,-1,5,FALSE,2,2,556,92,92,MANUAL_POSSIBLY,12.99986829,11.96968034,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0780e8d1-1,JOH-IMS-0780e8d1,CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.736572527,0.21667364,1,,09/12/2020,,,-1,5,FALSE,78,6,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0780e8d1-2,JOH-IMS-0780e8d1,CNc1ccc(F)cc1[C@H](OC)C(=O)N[C@@H]1CCCNC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.267229504,0.36919358,2,,09/12/2020,,,-1,5,FALSE,78,6,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0780e8d1-3,JOH-IMS-0780e8d1,CNCCO[C@H](C(=O)N[C@@H]1CCCNC1)c1cc(F)ccc1NC,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.465275356,0.37443426,3,,09/12/2020,,,-1,5,FALSE,78,6,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0780e8d1-4,JOH-IMS-0780e8d1,Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.684723927,0.15984231,1,,09/12/2020,,,-1,5,FALSE,78,6,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0780e8d1-5,JOH-IMS-0780e8d1,CNc1ccc(F)cc1[C@H](O)C(=O)N[C@@H]1CCCNC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.228489181,0.30303824,2,,09/12/2020,,,-1,5,FALSE,78,6,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0780e8d1-6,JOH-IMS-0780e8d1,CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - fragment growing.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.83709304,0.333391,3,,09/12/2020,,,-1,5,FALSE,78,6,41,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d1cd9639-1,EDJ-MED-d1cd9639,COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclicsed analogues of MAT-POS-916a2c5a-2 and BEN-DND-7e92b6ca-2 see structures: https://fragalysis. diamond. ac. uk/viewer/react/projects/410/307.,,,,,,,,,quinolones,FALSE,FALSE,2.091291583,0.08327335,1,,09/12/2020,,,-1,5,FALSE,770,2,147,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d1cd9639-2,EDJ-MED-d1cd9639,COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Cyclicsed analogues of MAT-POS-916a2c5a-2 and BEN-DND-7e92b6ca-2 see structures: https://fragalysis. diamond. ac. uk/viewer/react/projects/410/307.,,,,,,,,,quinolones,FALSE,FALSE,2.26719168,0.2345687,2,,09/12/2020,,,-1,5,FALSE,770,2,147,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-f8a636e2-1,LON-WEI-f8a636e2,O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Another HTS follow up compound.,,,,,,,,,Ugi,FALSE,FALSE,2.623854828,0,0,,09/12/2020,,09/12/2020,5,5,FALSE,491,1,33,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-1,EDJ-MED-4c7486ba,CN(C)CC(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29279702,0.23625882,2,,09/12/2020,14/12/2020,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-2,EDJ-MED-4c7486ba,O=C(Cn1ccnc1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396386261,0.23438415,2,,09/12/2020,14/12/2020,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-3,EDJ-MED-4c7486ba,O=C(Cc1cnc[nH]1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.431650597,0.28367144,2,,10/12/2020,14/12/2020,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-4,EDJ-MED-4c7486ba,CN(C)CC(=O)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29279702,0.23791993,2,,10/12/2020,,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-5,EDJ-MED-4c7486ba,O=C(Cn1ccnc1)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396386261,0.24051431,2,,10/12/2020,,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-6,EDJ-MED-4c7486ba,O=C(Cc1cnc[nH]1)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.431650597,0.24577765,2,,10/12/2020,,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-7,EDJ-MED-4c7486ba,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCN1CC(F)(F)F,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP. Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,,FALSE,FALSE,3.901197759,0,0,,10/12/2020,14/12/2020,,-1,5,FALSE,770,15,597,235,235,MANUAL_POSSIBLY,85.85,30.12849831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-8,EDJ-MED-4c7486ba,NS(=O)(=O)c1[nH]ncc1C(=O)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP. Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.63053562,0.23707682,2,,10/12/2020,14/12/2020,,-1,5,FALSE,770,15,597,235,235,MANUAL_POSSIBLY,85.85,30.12849831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-9,EDJ-MED-4c7486ba,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP. Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.978384148,0,0,,10/12/2020,14/12/2020,,-1,5,FALSE,770,15,597,235,235,MANUAL_POSSIBLY,85.85,30.12849831,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-10,EDJ-MED-4c7486ba,O=C(NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCN1CC(F)(F)F,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,,FALSE,FALSE,3.901197759,0,0,,10/12/2020,,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-11,EDJ-MED-4c7486ba,NS(=O)(=O)c1[nH]ncc1C(=O)NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.63053562,0.27170008,2,,10/12/2020,,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4c7486ba-12,EDJ-MED-4c7486ba,O=C(Nc1cncc2ccccc12)[C@@]1(CNC(=O)[C@]2(O)CCSC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"test 6 compounds for amino methylene intermedate acylation, 3 are from cluster picking based on pharmacophores, 3 are from FEP.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.978384148,0,0,,10/12/2020,,,-1,5,FALSE,770,15,129,20,20,FEP,11.85047619,13.52735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c115cc-1,EDJ-MED-12c115cc,O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Single enantiomers of MAT-POS-f7918075-2.,0.56,6.251811973,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.7393363,0.12392948,0,11/12/2020,11/12/2020,14/12/2020,14/01/2021,5,5,FALSE,770,2,43,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c115cc-2,EDJ-MED-12c115cc,O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Single enantiomers of MAT-POS-f7918075-2.,53.4,4.272458743,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.7393363,0,0,11/12/2020,11/12/2020,14/12/2020,14/01/2021,5,5,FALSE,770,2,43,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-3c65e9ce-2,EDJ-MED-3c65e9ce,CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Addressing the attractive singleton BEN-DND-93268d01-8 with a remake and 3 close analogues to see if any potency is retained,99.5,4.002176919,,x12719,x12719,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.128804002,0,0,11/12/2020,11/12/2020,14/12/2020,14/01/2021,5,5,FALSE,770,3,126,19,19,MANUAL_POSSIBLY,11.54272727,12.6227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-3c65e9ce-3,EDJ-MED-3c65e9ce,CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Addressing the attractive singleton BEN-DND-93268d01-8 with a remake and 3 close analogues to see if any potency is retained,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.96589739,0,0,11/12/2020,11/12/2020,14/12/2020,08/01/2021,5,5,FALSE,770,3,126,19,19,MANUAL_POSSIBLY,11.54272727,12.6227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-3c65e9ce-4,EDJ-MED-3c65e9ce,Cc1ccncc1NC(=O)CN1CCC(C)CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Addressing the attractive singleton BEN-DND-93268d01-8 with a remake and 3 close analogues to see if any potency is retained,49.2,4.308034897,,x12740,x12740,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,1.929021761,0,0,11/12/2020,11/12/2020,14/12/2020,14/01/2021,5,5,FALSE,770,3,126,19,19,MANUAL_POSSIBLY,11.54272727,12.6227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-b7e8e081-1,NIR-THE-b7e8e081,C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,Covalentization of BEN-DND-93268d01-8 - targeting Cys 44 instead of the catalytic cysteine. The structure x11417 places the warhead directly adjacent to it,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.191642577,0.10946786,1,,11/12/2020,,,-1,5,FALSE,491,1,158,22,22,MANUAL_POSSIBLY,11.67666667,14.49725,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-1,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cc(C3(O)COC3)on2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.483823798,0.28285587,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-2,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.301068082,0.16805649,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-3,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2scnc2Cl)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.173356076,0.16567147,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-4,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cnc(C(C)(C)CF)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.511419416,0.20189711,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-5,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2nc3c(s2)CCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.224747064,0.18322897,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-6,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2nc(=O)[nH][nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.287999642,0.18529046,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-7,ALP-POS-305f6ec3,Cc1nc(C2CC2)oc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.324508021,0.28031272,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-8,ALP-POS-305f6ec3,Cc1nc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1-c1nnc[nH]1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.592498885,0.22186536,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-9,ALP-POS-305f6ec3,CN1CCn2nc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2S1(=O)=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.656215618,0.31179404,3,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-10,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cn(C(F)(F)CO)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.511493972,0.28293782,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-11,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cn(CCN3CCOCC3)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.318525557,0.2502839,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-12,ALP-POS-305f6ec3,Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.185961459,0.1944797,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-13,ALP-POS-305f6ec3,Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)nc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.320267417,0.2054921,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-14,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2c[nH]nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.290728587,0.18775435,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-15,ALP-POS-305f6ec3,CCc1nc(-c2nnc[nH]2)sc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.62917955,0.26505393,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-16,ALP-POS-305f6ec3,CC(O)Cc1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)[nH][nH]c1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.716904354,0.3577701,3,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-17,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2nc3cnccc3s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.250306477,0.18793671,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-18,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cc(=O)c3c(O)cccc3o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.255005689,0.28142667,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-19,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2ocnc2C(F)(F)F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.374948894,0.19998159,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-20,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2[nH]c(=O)[nH]c(=O)c2F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.332483711,0.2808149,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-21,ALP-POS-305f6ec3,CCOC(=O)Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.239566126,0.18166831,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-22,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2sc(N3CCOCC3)nc2Cl)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.337539673,0.17271237,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-23,ALP-POS-305f6ec3,COc1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)sn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.292560483,0.16726652,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-24,ALP-POS-305f6ec3,Cn1c(=O)c2cc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)n(C)c2n(C)c1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.464421831,0.24939175,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-25,ALP-POS-305f6ec3,Cn1nc2c(c1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)CS(=O)(=O)CC2,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.593688413,0.284195,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-26,ALP-POS-305f6ec3,Cn1nc(C(=O)N2CCOCC2)cc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.344796244,0.28129107,2,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-27,ALP-POS-305f6ec3,Cn1nncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.225680303,0.18538167,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-28,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2ccc(=O)[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.10661419,0.20457087,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-29,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cnc(C3CCOC3)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.63373255,0.24820578,1,,11/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-30,ALP-POS-305f6ec3,Cn1cc(-c2cc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)on2)cn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.311362945,0.25161275,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-31,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cc(=O)n3ncnc3[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.488322872,0.28256258,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-32,ALP-POS-305f6ec3,Cc1cn2nnc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)c2c(=O)[nH]1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.541466063,0.28438455,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-33,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.190165658,0.16976562,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-34,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2nc3ncc(CCO)cn3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.458715673,0.312001,3,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-35,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2n[nH]c(=O)[nH]c2=O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.247397585,0.18355885,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-36,ALP-POS-305f6ec3,COCc1nc(C)c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.181011298,0.16958952,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-37,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cn(C3COCC3=O)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.75574315,0.3082636,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-38,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cc(CO)[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.189902581,0.1906214,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-39,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.18598742,0.28068197,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-40,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2nnc(O)cc2O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.341314069,0.28163227,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-41,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cncs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.128650785,0.17654002,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-42,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2nnc(S)[nH]c2=O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.43771297,0.16862863,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-43,ALP-POS-305f6ec3,CO[C@@H]1COC[C@H]1n1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.958541329,0.3255269,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-44,ALP-POS-305f6ec3,Cc1cnoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.188434149,0.18227442,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-45,ALP-POS-305f6ec3,COc1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)[nH]c(=O)[nH]c1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.327833617,0.19680594,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-46,ALP-POS-305f6ec3,Cn1ncc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.201092381,0.19629887,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-47,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2onc3c2CCCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.342397601,0.2795192,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-48,ALP-POS-305f6ec3,Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.121875558,0.20480558,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-49,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cnco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.148711884,0.1977652,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-50,ALP-POS-305f6ec3,Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ncc1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.216194288,0.19668534,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-51,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2[nH]nc(O)c2CCO)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.435714308,0.18664807,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-52,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.171636306,0.17750573,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-53,ALP-POS-305f6ec3,COCCn1nc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.198009356,0.17651322,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-54,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2ccn(CO)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.197679085,0.28203458,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-55,ALP-POS-305f6ec3,Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.210160964,0.17533243,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-56,ALP-POS-305f6ec3,Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n(C)c1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.255882987,0.25550693,2,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-57,ALP-POS-305f6ec3,Cn1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c[nH]c1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.259149437,0.17905965,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-58,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2nc(CN3CCOCC3)cs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,,FALSE,FALSE,3.329174583,0.20149024,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-305f6ec3-59,ALP-POS-305f6ec3,CC(C)(C)c1ccc(N(C(=O)c2cc(=O)[nH][nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi design - vary acid.,,,,,,,,,Ugi,FALSE,FALSE,3.24802696,0.19320741,1,,12/12/2020,,,-1,5,FALSE,893,59,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-1,MIC-UNK-96659df2,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1CC1CCCCC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.42296922,0.28160828,2,,12/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-2,MIC-UNK-96659df2,CCC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.367770965,0.34173894,2,,13/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-3,MIC-UNK-96659df2,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1CN(C)C,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.325153144,0.32759434,3,,13/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-4,MIC-UNK-96659df2,CNC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.40516346,0.32980636,2,,13/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-5,MIC-UNK-96659df2,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c(CC2CCCCC2)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.313121836,0.26572248,2,,13/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-6,MIC-UNK-96659df2,CCC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.254576044,0.3328552,3,,13/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-7,MIC-UNK-96659df2,CN(C)Cc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.208548288,0.26505768,2,,13/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-96659df2-8,MIC-UNK-96659df2,CNC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt at sticking various things in P1' pocket using Ugi compounds as a scaffold.,,,,,,,,,,FALSE,FALSE,3.292586597,0.35512653,3,,13/12/2020,,,-1,5,FALSE,287,8,85,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-50ce7ec3-1,JOH-UNI-50ce7ec3,C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Amide with acrylamide etc warheads may be unstable, at least in our hands. Amide-vinylsulphonamides might be a more viable option to combine a lead scaffold with a Michael acceptor ArN(Ac)SO2(CH=CH2) is easily synthesised via ArNHSO2(CH=CH2) and Ac2O. Possibly synthesis, in our case, would involve forming the ArNH(vinylsulphonamide) then coupling with e. g. acid anyhride or chloride. See: Eur. J. Org. Chem. 2018, 829–836; DOI: 10. 1002/ejoc. 201701715",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.646787129,0.1891577,1,,13/12/2020,,,-1,5,FALSE,251,6,513,76,76,MANUAL,6.420128205,13.83702308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-50ce7ec3-2,JOH-UNI-50ce7ec3,O=C(Cc1cccc(Cl)c1)N(c1cncc2ccccc12)S(=O)(=O)F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Amide with acrylamide etc warheads may be unstable, at least in our hands. Amide-vinylsulphonamides might be a more viable option to combine a lead scaffold with a Michael acceptor ArN(Ac)SO2(CH=CH2) is easily synthesised via ArNHSO2(CH=CH2) and Ac2O. Possibly synthesis, in our case, would involve forming the ArNH(vinylsulphonamide) then coupling with e. g. acid anyhride or chloride. See: Eur. J. Org. Chem. 2018, 829–836; DOI: 10. 1002/ejoc. 201701715",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.559820467,0.16839999,2,,13/12/2020,,,-1,5,FALSE,251,6,513,76,76,MANUAL,6.420128205,13.83702308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-50ce7ec3-3,JOH-UNI-50ce7ec3,C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnc(C(F)F)c2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Amide with acrylamide etc warheads may be unstable, at least in our hands. Amide-vinylsulphonamides might be a more viable option to combine a lead scaffold with a Michael acceptor ArN(Ac)SO2(CH=CH2) is easily synthesised via ArNHSO2(CH=CH2) and Ac2O. Possibly synthesis, in our case, would involve forming the ArNH(vinylsulphonamide) then coupling with e. g. acid anyhride or chloride. See: Eur. J. Org. Chem. 2018, 829–836; DOI: 10. 1002/ejoc. 201701715",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.912227998,0.17503452,2,,13/12/2020,,,-1,5,FALSE,251,6,513,76,76,MANUAL,6.420128205,13.83702308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-50ce7ec3-4,JOH-UNI-50ce7ec3,O=C(Cc1cccc(Cl)c1)N(c1cnc(C(F)F)c2ccccc12)S(=O)(=O)F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Amide with acrylamide etc warheads may be unstable, at least in our hands. Amide-vinylsulphonamides might be a more viable option to combine a lead scaffold with a Michael acceptor ArN(Ac)SO2(CH=CH2) is easily synthesised via ArNHSO2(CH=CH2) and Ac2O. Possibly synthesis, in our case, would involve forming the ArNH(vinylsulphonamide) then coupling with e. g. acid anyhride or chloride. See: Eur. J. Org. Chem. 2018, 829–836; DOI: 10. 1002/ejoc. 201701715",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.836501451,0.20532933,3,,13/12/2020,,,-1,5,FALSE,251,6,513,76,76,MANUAL,6.420128205,13.83702308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-50ce7ec3-5,JOH-UNI-50ce7ec3,C=CS(=O)(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnc(C(F)F)cc1C,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Amide with acrylamide etc warheads may be unstable, at least in our hands. Amide-vinylsulphonamides might be a more viable option to combine a lead scaffold with a Michael acceptor ArN(Ac)SO2(CH=CH2) is easily synthesised via ArNHSO2(CH=CH2) and Ac2O. Possibly synthesis, in our case, would involve forming the ArNH(vinylsulphonamide) then coupling with e. g. acid anyhride or chloride. See: Eur. J. Org. Chem. 2018, 829–836; DOI: 10. 1002/ejoc. 201701715",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.992867951,0.17088652,2,,13/12/2020,,,-1,5,FALSE,251,6,513,76,76,MANUAL,6.420128205,13.83702308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-50ce7ec3-6,JOH-UNI-50ce7ec3,Cc1cc(C(F)F)ncc1N(C(=O)Cc1cccc(Cl)c1)S(=O)(=O)F,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Amide with acrylamide etc warheads may be unstable, at least in our hands. Amide-vinylsulphonamides might be a more viable option to combine a lead scaffold with a Michael acceptor ArN(Ac)SO2(CH=CH2) is easily synthesised via ArNHSO2(CH=CH2) and Ac2O. Possibly synthesis, in our case, would involve forming the ArNH(vinylsulphonamide) then coupling with e. g. acid anyhride or chloride. See: Eur. J. Org. Chem. 2018, 829–836; DOI: 10. 1002/ejoc. 201701715",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.91883057,0.17179452,2,,13/12/2020,,,-1,5,FALSE,251,6,513,76,76,MANUAL,6.420128205,13.83702308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-48ab5cd7-1,PET-UNK-48ab5cd7,CC(C)(C)c1ccc(N(C(=O)c2cc[nH]c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Six Ugi-based designs. First three target the backbone carbonyl oxygen of T26 with hydrogen bond donors. Second three aim to reduce lipophilicity of P2 substituent The pdb file associated with the submission contains the following structures: (1) Edited version of 6w63 pdb protein stucture (2) Ligand from 6w63 pdb structure (3) Ligand from x2572 (one of the t-Bu methyls is replaced by nitrile in the 6th design) (4-9) Designs 1-6. The fluorophenethyl substituent of each design has been truncated to methyl for the structure models. I will provide additional information as a comment on the submission,,,,,,,,,Ugi,FALSE,FALSE,3.097382213,0.18415442,1,,13/12/2020,,,-1,5,FALSE,620,6,609,96,96,MANUAL_POSSIBLY,11.6185,13.79965333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-48ab5cd7-2,PET-UNK-48ab5cd7,CC(C)(C)c1ccc(N(C(=O)c2nc[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Six Ugi-based designs. First three target the backbone carbonyl oxygen of T26 with hydrogen bond donors. Second three aim to reduce lipophilicity of P2 substituent The pdb file associated with the submission contains the following structures: (1) Edited version of 6w63 pdb protein stucture (2) Ligand from 6w63 pdb structure (3) Ligand from x2572 (one of the t-Bu methyls is replaced by nitrile in the 6th design) (4-9) Designs 1-6. The fluorophenethyl substituent of each design has been truncated to methyl for the structure models. I will provide additional information as a comment on the submission,,,,,,,,,Ugi,FALSE,FALSE,3.343693422,0.18758872,1,,13/12/2020,,,-1,5,FALSE,620,6,609,96,96,MANUAL_POSSIBLY,11.6185,13.79965333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-48ab5cd7-3,PET-UNK-48ab5cd7,CC(C)(C)c1ccc(N(C(=O)c2ccccn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Six Ugi-based designs. First three target the backbone carbonyl oxygen of T26 with hydrogen bond donors. Second three aim to reduce lipophilicity of P2 substituent The pdb file associated with the submission contains the following structures: (1) Edited version of 6w63 pdb protein stucture (2) Ligand from 6w63 pdb structure (3) Ligand from x2572 (one of the t-Bu methyls is replaced by nitrile in the 6th design) (4-9) Designs 1-6. The fluorophenethyl substituent of each design has been truncated to methyl for the structure models. I will provide additional information as a comment on the submission,,,,,,,,,Ugi,FALSE,FALSE,2.926578781,0.27867666,2,,13/12/2020,,,-1,5,FALSE,620,6,609,96,96,MANUAL_POSSIBLY,11.6185,13.79965333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-48ab5cd7-4,PET-UNK-48ab5cd7,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Six Ugi-based designs. First three target the backbone carbonyl oxygen of T26 with hydrogen bond donors. Second three aim to reduce lipophilicity of P2 substituent The pdb file associated with the submission contains the following structures: (1) Edited version of 6w63 pdb protein stucture (2) Ligand from 6w63 pdb structure (3) Ligand from x2572 (one of the t-Bu methyls is replaced by nitrile in the 6th design) (4-9) Designs 1-6. The fluorophenethyl substituent of each design has been truncated to methyl for the structure models. I will provide additional information as a comment on the submission,,,,,,,,,Ugi,FALSE,FALSE,3.129286389,0.2878337,2,,13/12/2020,,,-1,5,FALSE,620,6,609,96,96,MANUAL_POSSIBLY,11.6185,13.79965333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-48ab5cd7-5,PET-UNK-48ab5cd7,CC1(c2ccc(N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Six Ugi-based designs. First three target the backbone carbonyl oxygen of T26 with hydrogen bond donors. Second three aim to reduce lipophilicity of P2 substituent The pdb file associated with the submission contains the following structures: (1) Edited version of 6w63 pdb protein stucture (2) Ligand from 6w63 pdb structure (3) Ligand from x2572 (one of the t-Bu methyls is replaced by nitrile in the 6th design) (4-9) Designs 1-6. The fluorophenethyl substituent of each design has been truncated to methyl for the structure models. I will provide additional information as a comment on the submission,,,,,,,,,Ugi,FALSE,FALSE,3.087224399,0.2841729,2,,13/12/2020,,,-1,5,FALSE,620,6,609,96,96,MANUAL_POSSIBLY,11.6185,13.79965333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-48ab5cd7-6,PET-UNK-48ab5cd7,CC(C)(C#N)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Six Ugi-based designs. First three target the backbone carbonyl oxygen of T26 with hydrogen bond donors. Second three aim to reduce lipophilicity of P2 substituent The pdb file associated with the submission contains the following structures: (1) Edited version of 6w63 pdb protein stucture (2) Ligand from 6w63 pdb structure (3) Ligand from x2572 (one of the t-Bu methyls is replaced by nitrile in the 6th design) (4-9) Designs 1-6. The fluorophenethyl substituent of each design has been truncated to methyl for the structure models. I will provide additional information as a comment on the submission,,,,,,,,,Ugi,FALSE,FALSE,3.128459551,0.18244636,1,,13/12/2020,,,-1,5,FALSE,620,6,609,96,96,MANUAL_POSSIBLY,11.6185,13.79965333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-1,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cccc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.373759067,0.13344176,1,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-2,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cc(Cl)cc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.506060031,0.16143559,2,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-3,DAR-DIA-093892e4,COc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.387398091,0.082686804,1,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-4,DAR-DIA-093892e4,COc1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)cc(C2CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.501143027,0.16521704,2,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-5,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.381386455,0.08158717,1,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-6,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.524966841,0.1601143,2,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-7,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.382818039,0.08220848,1,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-8,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cccc(C3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.405744041,0.16017216,2,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-9,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cccc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.36488477,0.1610417,2,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-10,DAR-DIA-093892e4,CN(C)c1ccc(N(Cc2cc(Cl)cc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.497020585,0.2139652,2,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-11,DAR-DIA-093892e4,O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.190443264,0.2445826,3,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-093892e4-12,DAR-DIA-093892e4,O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.234785969,0.1296321,1,,13/12/2020,,,-1,5,FALSE,837,12,236,39,39,DOCKING,15.12904762,11.76369048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-6c284e65-1,MAT-POS-6c284e65,CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Attempts to improve synthetic ease of.,0.287,6.542118103,,P0057,P0057,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.501266193,0.13021772,1,14/12/2020,14/12/2020,14/12/2020,08/01/2021,5,5,FALSE,862,1,40,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-869ac754-1,ALP-POS-869ac754,O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,dichloro benzopyran merge. Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020. own docking done with a score of -8. 0.,0.206,6.68613278,,P0114,P0114,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.858600461,0,0,14/12/2020,14/12/2020,22/12/2020,20/01/2021,5,5,FALSE,893,4,343,135,135,MANUAL_POSSIBLY,44.77625,24.66506563,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-869ac754-2,ALP-POS-869ac754,O=C(Nc1cncc2ccccc12)C1CCOc2c1ccc(Cl)c2Cl,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,dichloro benzopyran merge,3.31,5.480172006,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.952642769,0,0,14/12/2020,14/12/2020,22/12/2020,20/01/2021,5,5,FALSE,893,4,28,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7771779-1,MAT-POS-c7771779,O=C1CC(O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Analogs of the Br acid, which are available in stock.",,,,x12695,x12695,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.153386407,0.15959767,1,,14/12/2020,,08/01/2021,5,5,FALSE,862,3,55,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7771779-2,MAT-POS-c7771779,COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogs of the Br acid, which are available in stock. Side products from synthesis of MAT-POS-c7771779-1.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.245326335,0.24286148,2,,14/12/2020,,,-1,5,FALSE,862,3,223,87,87,MANUAL_POSSIBLY,27.25487805,21.9532122,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-43c25e9b-1,MAT-POS-43c25e9b,O=C1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,enantiopure forms of MIC-UNK-45817b9b-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.796485076,0,0,,14/12/2020,,,-1,5,FALSE,862,1,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-21c5e845-1,NIC-UNK-21c5e845,O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OCc1cccc(Br)c1,,Nicholas Balasus,FALSE,FALSE,FALSE,FALSE,FALSE,Built a moderately-well performing machine learning algorithm on the molecules in the activity data from this moonshot project. Ran this model on 1. 9 million molecules from ChEMBL and predicted their pIC50 values. The four most active molecules are shown here,,,,,,,,,,FALSE,FALSE,4.04595123,0.78224456,,,15/12/2020,,,-1,5,FALSE,4,4,261,41,41,MANUAL_POSSIBLY,10.52047619,11.47399524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-21c5e845-2,NIC-UNK-21c5e845,O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)OCc1cccc(Cl)c1,,Nicholas Balasus,FALSE,FALSE,FALSE,FALSE,FALSE,Built a moderately-well performing machine learning algorithm on the molecules in the activity data from this moonshot project. Ran this model on 1. 9 million molecules from ChEMBL and predicted their pIC50 values. The four most active molecules are shown here,,,,,,,,,,FALSE,FALSE,4.010514486,0.78991526,,,15/12/2020,,,-1,5,FALSE,4,4,261,41,41,MANUAL_POSSIBLY,10.52047619,11.47399524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-21c5e845-3,NIC-UNK-21c5e845,CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O,,Nicholas Balasus,FALSE,FALSE,FALSE,FALSE,FALSE,Built a moderately-well performing machine learning algorithm on the molecules in the activity data from this moonshot project. Ran this model on 1. 9 million molecules from ChEMBL and predicted their pIC50 values. The four most active molecules are shown here,,,,,,,,,,FALSE,FALSE,3.942106784,0.8511229,,,15/12/2020,,,-1,5,FALSE,4,4,261,41,41,MANUAL_POSSIBLY,10.52047619,11.47399524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-21c5e845-4,NIC-UNK-21c5e845,CC(C)C[C@H](NC(=O)OCCC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O,,Nicholas Balasus,FALSE,FALSE,FALSE,FALSE,FALSE,Built a moderately-well performing machine learning algorithm on the molecules in the activity data from this moonshot project. Ran this model on 1. 9 million molecules from ChEMBL and predicted their pIC50 values. The four most active molecules are shown here,,,,,,,,,,FALSE,FALSE,4.06931028,1,,,15/12/2020,,,-1,5,FALSE,4,4,261,41,41,MANUAL_POSSIBLY,10.52047619,11.47399524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3735e77e-1,ALP-UNI-3735e77e,O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Follow up on benzopyrans. 5x3 library to explore cyclisation.,1.45,5.838631998,,P0600,P0600,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.796973538,0.23194061,1,16/12/2020,16/12/2020,14/01/2021,24/02/2021,5,5,FALSE,893,7,135,51,51,MANUAL_POSSIBLY,15.78846154,21.09473846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3735e77e-2,ALP-UNI-3735e77e,O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Follow up on benzopyrans. Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,0.265,6.576754126,,P0111,P0111,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.915061999,0,0,16/12/2020,16/12/2020,22/12/2020,20/01/2021,5,5,FALSE,893,7,257,104,104,MANUAL_POSSIBLY,33.35367347,22.99832041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3735e77e-3,ALP-UNI-3735e77e,O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Follow up on benzopyrans. Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.890610076,0.3174239,1,,16/12/2020,,,-1,5,FALSE,893,7,257,104,104,MANUAL_POSSIBLY,33.35367347,22.99832041,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3735e77e-4,ALP-UNI-3735e77e,O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Follow up on benzopyrans.,0.154,6.812479279,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.001744692,0.32329294,2,16/12/2020,16/12/2020,22/12/2020,11/02/2021,5,5,FALSE,893,7,27,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-1,RAL-THA-2d450e86,O=C(Cc1ccccc1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,P0066,P0066,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,1.728241219,0,0,,16/12/2020,,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-2,RAL-THA-2d450e86,O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,23.7,4.625251654,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.812610329,0.05305733,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-3,RAL-THA-2d450e86,Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.796596458,0,0,,17/12/2020,,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-4,RAL-THA-2d450e86,COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,72.5,4.139661993,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.80213778,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-5,RAL-THA-2d450e86,N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.98011278,0.05364507,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-6,RAL-THA-2d450e86,O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,0.375,6.425968732,,P0108,P0108,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,1.97294094,0.0539727,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-7,RAL-THA-2d450e86,O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,4.97,5.303643611,,P0069,P0069,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,1.818471111,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-8,RAL-THA-2d450e86,Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,1.09,5.962573502,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.945294786,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-9,RAL-THA-2d450e86,O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,2.03,5.692503962,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.999776104,0.053822752,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-10,RAL-THA-2d450e86,O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,P0064,P0064,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,1.874759131,0,0,,17/12/2020,,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-11,RAL-THA-2d450e86,COc1cccc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,30.5,4.515700161,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.853457251,0,0,17/12/2020,17/12/2020,22/12/2020,28/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-12,RAL-THA-2d450e86,N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,P0074,P0074,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.027771674,0,0,,17/12/2020,,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-13,RAL-THA-2d450e86,Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,4.8,5.318758763,,P0065,P0065,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,1.851490783,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-14,RAL-THA-2d450e86,O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,0.383,6.416801226,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.073354126,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-15,RAL-THA-2d450e86,Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.058578302,0.08411744,1,,17/12/2020,,,-1,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-16,RAL-THA-2d450e86,O=C(Cc1cc(F)cc(F)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,0.569,6.244887734,,P0075,P0075,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.047253028,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-17,RAL-THA-2d450e86,N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020. intermediate from synthesis of tetrazolein P4.,,,,P0068,P0068,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.208456556,0.08560078,1,,17/12/2020,,20/01/2021,5,5,FALSE,217,35,343,143,143,MANUAL_POSSIBLY,46.29848485,24.29900303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-19,RAL-THA-2d450e86,O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,23.6,4.627087997,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.076842039,0.053252835,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-21,RAL-THA-2d450e86,N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.287637675,0.08629291,1,,17/12/2020,,,-1,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-22,RAL-THA-2d450e86,COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.087336276,0.08511108,1,,17/12/2020,,,-1,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-23,RAL-THA-2d450e86,O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,13.2,4.879426069,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.052637643,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-26,RAL-THA-2d450e86,O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,P0061,P0061,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.020718962,0,0,,17/12/2020,,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-27,RAL-THA-2d450e86,Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.976433247,0.0841155,1,,17/12/2020,,,-1,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-30,RAL-THA-2d450e86,O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,0.998,6.000869459,,P0126,P0126,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.145971237,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-31,RAL-THA-2d450e86,O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.02217941,0,0,,17/12/2020,,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-32,RAL-THA-2d450e86,O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,24.8,4.605548319,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.992194342,0.053094584,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-33,RAL-THA-2d450e86,O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,12.2,4.913640169,,P0063,P0063,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.094422687,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-34,RAL-THA-2d450e86,O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.132930884,0,0,,17/12/2020,,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-35,RAL-THA-2d450e86,O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.152540216,0.08246826,1,,17/12/2020,22/12/2020,,-1,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-36,RAL-THA-2d450e86,O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.876722561,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-37,RAL-THA-2d450e86,O=C(Cc1ccccc1F)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,24.7,4.607303047,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.886823444,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-38,RAL-THA-2d450e86,Cc1ccccc1CC(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,29.5,4.530177984,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.862120544,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-39,RAL-THA-2d450e86,COc1ccccc1CC(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,35,4.455931956,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.867677684,0,0,17/12/2020,17/12/2020,22/12/2020,20/01/2021,5,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-2d450e86-40,RAL-THA-2d450e86,N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic exploration of SAR around MAT-POS-23a8a11a-1 and ADA-UCB-6c2cb422-1 per Design Team discussion 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.082435857,0.08551706,1,,17/12/2020,,,-1,5,FALSE,217,35,120,15,15,MANUAL_POSSIBLY,7.09,16.7645,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-1,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.643769088,0.12361138,0,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-3,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.765407084,0.2556563,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-4,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.741858732,0.15967292,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-5,RAL-THA-05e671eb,Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.720660271,0.1825628,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-6,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C(F)(F)F)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.863760501,0.18592969,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-8,RAL-THA-05e671eb,COc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.708749881,0.15960586,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-9,RAL-THA-05e671eb,Cc1cc2c(cc1Cl)C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.872115846,0.16734444,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-10,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,TRUE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020. Variation in P2. Combining P2 SAR trends.,0.186,6.730487056,,P0130,P0130,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.907119692,0,0,17/12/2020,17/12/2020,22/12/2020,28/01/2021,5,5,FALSE,217,36,295,116,116,MANUAL_POSSIBLY,37.92418182,23.44704545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-12,RAL-THA-05e671eb,Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.748051919,0.21403101,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-13,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.775609721,0.15988246,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-14,RAL-THA-05e671eb,COc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.727512368,0.12416044,0,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-15,RAL-THA-05e671eb,N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.884677595,0.29211032,2,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-17,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.962785076,0.25207627,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-18,RAL-THA-05e671eb,Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.935352384,0.16580126,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-20,RAL-THA-05e671eb,N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020. Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.120241483,0.3187607,3,,17/12/2020,,,-1,5,FALSE,217,36,255,103,103,MANUAL_POSSIBLY,32.97268041,22.93543196,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-21,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.836869062,0.16000006,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-22,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cccc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.835088842,0.16023493,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-23,RAL-THA-05e671eb,COc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.801244086,0.1598674,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-24,RAL-THA-05e671eb,N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.993874434,0.2596103,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-25,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020. Combining P2 SAR trends. Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.042078952,0.31272498,3,,17/12/2020,,,-1,5,FALSE,217,36,961,389,389,MANUAL_POSSIBLY,137.9246917,36.91132145,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-26,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)cnc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.051158073,0.3237937,3,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-27,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(Cl)c21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.973608153,0.29599223,2,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-28,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(F)c21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.006969692,0.3131004,3,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-29,RAL-THA-05e671eb,Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.960973538,0.16488463,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-30,RAL-THA-05e671eb,COc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.016762714,0.2871615,2,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-31,RAL-THA-05e671eb,N#Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.110240868,0.41028088,3,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-32,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2cccc(Cl)c21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.879972139,0.25571713,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-33,RAL-THA-05e671eb,O=C(Nc1cncc2ccccc12)C1CCOc2cccc(F)c21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.886497633,0.16014373,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-34,RAL-THA-05e671eb,Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.86962115,0.21331356,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-35,RAL-THA-05e671eb,COc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.85791848,0.15962987,1,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-05e671eb-36,RAL-THA-05e671eb,N#Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Systematic SAR exploration around VLA-UCB-1dbca3b4-15 per Design Team discussion on 16 Dec 2020.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.016900777,0.2897335,2,,17/12/2020,,,-1,5,FALSE,217,36,98,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-b5cf542b-1,VLA-UNK-b5cf542b,NCC(CC(=O)O)c1ccccc1,,Vladimir Vinnikov,FALSE,FALSE,FALSE,FALSE,FALSE,"Phenibut is related to Fluvoxamine, which undergoes study to treat Covid. Phenibut is less ""bulky"". So the rationale is ""by eye""",,,,,,,,,,FALSE,FALSE,2.281242821,0,0,,17/12/2020,,,-1,5,FALSE,6,1,130,21,21,MANUAL_POSSIBLY,8.416293706,12.11768182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5d65ec79-1,MAT-POS-5d65ec79,CN(C)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,quick test amidations of methylene linked acid intermediate.,2.92,5.534617149,,P0097,P0097,,Moonshot - allosteric,,3-aminopyridine-like,FALSE,FALSE,3.276200814,0,0,18/12/2020,18/12/2020,18/12/2020,20/01/2021,5,5,FALSE,862,2,62,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5d65ec79-2,MAT-POS-5d65ec79,CNC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,quick test amidations of methylene linked acid intermediate.,3.33,5.477555766,,P0188,P0188,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.25844473,0,0,18/12/2020,18/12/2020,18/12/2020,03/02/2021,5,5,FALSE,862,2,62,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-1245c3fa-1,ALP-POS-1245c3fa,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Cl)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Improve Ugi series, OiPr -> Cl.",,,,,,,,,Ugi,FALSE,FALSE,3.087820113,0.28025472,2,,18/12/2020,,,-1,5,FALSE,893,2,33,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-1245c3fa-2,ALP-POS-1245c3fa,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Improve Ugi series, OiPr -> Cl.",,,,,,,,,Ugi,FALSE,FALSE,3.120184791,0.2826762,2,,18/12/2020,,,-1,5,FALSE,893,2,33,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-abfda500-4,JOH-UNI-abfda500,O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"Sorry, long overdue compounds. Delay, a consequence of the pandemic, social distancing etc but we got there in the end and these might ""plug a gap"" in the SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.889477334,0.08476758,0,,18/12/2020,,28/01/2021,5,5,FALSE,251,2,160,29,29,MANUAL_POSSIBLY,6.715,10.8447875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-abfda500-7,JOH-UNI-abfda500,O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,"Sorry, long overdue compounds. Delay, a consequence of the pandemic, social distancing etc but we got there in the end and these might ""plug a gap"" in the SAR",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.042256256,0.08498266,1,,18/12/2020,,28/01/2021,5,5,FALSE,251,2,160,29,29,MANUAL_POSSIBLY,6.715,10.8447875,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-23d9e1b1-1,JOH-UNI-23d9e1b1,CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,Warhead to interact with Cys we hope. Non trivial chemistry but this template might be more amenable to adding warheads,,,,,,,,,,FALSE,FALSE,1.927632108,0.08472217,1,,18/12/2020,,28/01/2021,5,5,FALSE,251,1,119,20,20,MANUAL_POSSIBLY,7.09,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-1,KAD-UNI-8a629cb0,CS(=O)(=O)N1CC[C@@H](COCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.764964545,0.28275025,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-2,KAD-UNI-8a629cb0,NC(=O)[C@]12CO[C@](CNC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.601846673,0.27748436,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-3,KAD-UNI-8a629cb0,NS(=O)(=O)c1cc(C(=O)NCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cs1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,,FALSE,FALSE,3.526400576,0.31664103,3,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-4,KAD-UNI-8a629cb0,Cn1cc(C(N)=O)cc1C(=O)NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.504559551,0.32004753,3,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-5,KAD-UNI-8a629cb0,Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Flattened version of KAD-UNI-8a629cb0. Additional molecules from Kadi's list, exploring P1' via C2 acid",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.607084757,0.28012937,2,,18/12/2020,,,-1,5,FALSE,109,62,357,140,140,MANUAL_POSSIBLY,48.5815942,24.44057536,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-6,KAD-UNI-8a629cb0,Cn1ncc2c(c1=O)CCN(C(=O)C[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)C2,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Flattened version of KAD-UNI-8a629cb0.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.629539814,0.27874285,2,,18/12/2020,,,-1,5,FALSE,109,62,221,88,88,MANUAL_POSSIBLY,28.78023256,21.67244884,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-7,KAD-UNI-8a629cb0,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[C@H]2CS(=O)(=O)C[C@@H]2C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,,FALSE,FALSE,4.13533491,0.38667473,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-8,KAD-UNI-8a629cb0,C[C@@H](C(N)=O)N1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.675447448,0.32039002,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-9,KAD-UNI-8a629cb0,CC(=O)N1CCN(C(=O)[C@H](C)O[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.721400012,0.37356088,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-10,KAD-UNI-8a629cb0,CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.694020034,0,0,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-11,KAD-UNI-8a629cb0,O=C(Cc1c(O)nc[nH]c1=O)NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.681567619,0.32409915,3,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-12,KAD-UNI-8a629cb0,O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1Cc2nccn2C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.889164836,0.30997854,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-13,KAD-UNI-8a629cb0,O=C(CN1CCN(C2CC2)C1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.49640437,0.2815169,2,,18/12/2020,,,-1,5,FALSE,109,62,193,73,73,MANUAL_POSSIBLY,24.20243243,20.74973784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-14,KAD-UNI-8a629cb0,O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1C[C@@H]2C[C@H]1C[C@H]2O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.880316308,0.34825987,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-15,KAD-UNI-8a629cb0,CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Flattened version of KAD-UNI-8a629cb0. Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.482491188,0.27842456,2,,18/12/2020,,,-1,5,FALSE,109,62,403,157,157,MANUAL_POSSIBLY,55.04909677,25.48456452,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-16,KAD-UNI-8a629cb0,CCN1CN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.592322615,0.25987408,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-17,KAD-UNI-8a629cb0,CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Flattened version of KAD-UNI-8a629cb0. Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid",,,,,,,,,,FALSE,FALSE,3.518182301,0.27441278,2,,18/12/2020,,,-1,5,FALSE,109,62,403,157,157,MANUAL_POSSIBLY,55.04909677,25.48456452,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-18,KAD-UNI-8a629cb0,Cc1ccn2nc(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nc2n1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.635797759,0.24540061,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-19,KAD-UNI-8a629cb0,O=C1Cc2c(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)ccnc2N1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.635958276,0.24685928,2,,18/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-20,KAD-UNI-8a629cb0,C[C@H](O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(=O)N1CCC(C(N)=O)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.75065514,0.37789485,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-21,KAD-UNI-8a629cb0,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1,,Kadi Saar,FALSE,TRUE,TRUE,TRUE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Flattened version of KAD-UNI-8a629cb0. Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid",,,,,,,,,,FALSE,FALSE,3.622163708,0.3155504,2,,19/12/2020,,,-1,5,FALSE,109,62,403,157,157,MANUAL_POSSIBLY,55.04909677,25.48456452,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-22,KAD-UNI-8a629cb0,O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2[nH]c(=O)[nH]c2c1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.586690475,0.31911573,3,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-23,KAD-UNI-8a629cb0,NC(=O)[C@@H]1C[C@H]2[C@H](C1)C[C@H]2NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.379082441,0.38702458,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-24,KAD-UNI-8a629cb0,O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC2(C1)CS(=O)(=O)C2,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,,FALSE,FALSE,4.161910764,0.25870237,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-25,KAD-UNI-8a629cb0,O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1C[C@@H]2CCS(=O)(=O)C[C@H]2C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,,FALSE,FALSE,4.129306346,0.3299867,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-26,KAD-UNI-8a629cb0,O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC2(CCO2)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.979386666,0.25714612,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-27,KAD-UNI-8a629cb0,C[C@]1(O)CCN(C(=O)CC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.767977031,0.29966444,1,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-28,KAD-UNI-8a629cb0,Cc1ccnc2nc(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nn12,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.590677677,0.23903798,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-29,KAD-UNI-8a629cb0,O=C(Nc1cncc2ccccc12)[C@]1(CCOC[C@@H]2CC3(CC3)S(=O)(=O)N2)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.674857747,0.28966105,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-30,KAD-UNI-8a629cb0,C[C@@H](O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(=O)N1CCC[C@H](C(N)=O)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.96452416,0.4062749,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-31,KAD-UNI-8a629cb0,C[C@@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@@]1(C)C(=O)NC2=O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.324489149,0.3169816,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-32,KAD-UNI-8a629cb0,O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1[C@H]2CS(=O)(=O)C[C@H]12,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.177629647,0.34398714,1,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-33,KAD-UNI-8a629cb0,CC[C@@H](O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.673212256,0.3192595,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-34,KAD-UNI-8a629cb0,O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@H]1[C@H]2CCOC[C@@H]21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.167719093,0.37648278,1,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-35,KAD-UNI-8a629cb0,O=C(NCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1C[C@]12C[C@H](O)C2,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.318753538,0.31203026,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-36,KAD-UNI-8a629cb0,CS(=O)(=O)N1CCC(OCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.483259667,0.24341714,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-37,KAD-UNI-8a629cb0,O=C(Cn1ncn2nccc2c1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.642724492,0.2808637,2,,19/12/2020,,,-1,5,FALSE,109,62,193,73,73,MANUAL_POSSIBLY,24.20243243,20.74973784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-38,KAD-UNI-8a629cb0,CN1[C@H](COCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCS1(=O)=O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.040737697,0.27646422,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-39,KAD-UNI-8a629cb0,O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC2(COC2)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.986419128,0.25627482,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-40,KAD-UNI-8a629cb0,O=C(Cn1cc(Cl)c(=O)[nH]c1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.505051224,0.28448468,2,,19/12/2020,,,-1,5,FALSE,109,62,193,73,73,MANUAL_POSSIBLY,24.20243243,20.74973784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-41,KAD-UNI-8a629cb0,N#CC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCS(=O)(=O)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Kadi's ML docking to explore P1'.",,,,,,,,,,FALSE,FALSE,3.80719032,0.3076046,3,,19/12/2020,,,-1,5,FALSE,109,62,211,79,79,MANUAL_POSSIBLY,26.492,21.618125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-42,KAD-UNI-8a629cb0,NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.734082444,0.41714352,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-43,KAD-UNI-8a629cb0,NC(=O)[C@@H]1C[C@H]2C[C@@H](NC(=O)CC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)[C@H]2C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.381249738,0.36578912,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-44,KAD-UNI-8a629cb0,CS(=O)(=O)N1CC[C@H](OCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.758262715,0.27895316,2,,19/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-45,KAD-UNI-8a629cb0,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2cc[nH]n2c1=O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. Kadi's ML docking to explore P1'.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.684319597,0.2589618,2,,20/12/2020,,,-1,5,FALSE,109,62,211,79,79,MANUAL_POSSIBLY,26.492,21.618125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-46,KAD-UNI-8a629cb0,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCc1ccc(=O)[nH]n1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.511725565,0.31546402,2,,20/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-47,KAD-UNI-8a629cb0,Cn1cc(CC(=O)NCC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)nn1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.525507814,0.31979167,3,,20/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-8a629cb0-48,KAD-UNI-8a629cb0,O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(n2cncn2)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.589287219,0.25548363,2,,20/12/2020,,,-1,5,FALSE,109,62,67,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-1,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,2.977842981,0.25845754,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-2,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccc(Cl)cc2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.033099336,0.18358245,1,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-3,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C2=CC=C(Cl)C2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.409344135,0.4848847,4,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-4,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccc(Cl)s2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.179239119,0.22946313,1,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-5,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)o2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.339878584,0.3043359,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-6,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ncc(Cl)o2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.336306276,0.35127437,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-7,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)s2)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.297171025,0.24493882,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-8,DAR-DIA-48c639f7,Cc1ccc(-c2ccc(N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cnccc3C)cc2)s1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.170077781,0.2886065,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-9,DAR-DIA-48c639f7,C#CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.162699608,0.18212613,1,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-10,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)C#N)c1ccc(C(C)(C)C)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.148987633,0.33600783,3,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-11,DAR-DIA-48c639f7,C=C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.319784642,0.22717834,1,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-12,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN(C)C)c1ccc(C(C)(C)C)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.269055565,0.32544658,3,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-13,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCCC1)c1ccc(C(C)(C)C)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.286999795,0.2631734,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-14,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/CN1CCCC1)c1ccc(C(C)(C)C)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,,FALSE,FALSE,3.268623688,0.26255715,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-15,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/C(F)(F)F)c1ccc(C(C)(C)C)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.333819751,0.2630525,2,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-16,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)/C=C/C#N)c1ccc(C(C)(C)C)cc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.290558567,0.34457016,3,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-17,DAR-DIA-48c639f7,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.03276742,0.16816656,1,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-48c639f7-18,DAR-DIA-48c639f7,COC(=O)/C=C/C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-f2460aef-1 with substitutions in S2 site and covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.202085052,0.34512937,3,,20/12/2020,,,-1,5,FALSE,837,18,85,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-1,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,2.256300458,0.23357996,2,,20/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-2,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,2.323343535,0.27940407,2,,20/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-3,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@@H]1CC(C)C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.061138738,0.37350503,3,,20/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-4,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1CC(C)C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.061138738,0.36435604,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-5,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@@H]1CC(C)C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.354226392,0.41466555,2,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-6,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1CC(C)C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.354226392,0.4127767,2,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-7,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CC2CC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.97876571,0.45731676,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-8,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CC2CC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,4.212024765,0.44890055,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-9,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CC2CCC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.974741988,0.41690242,2,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-10,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@H](CC(C)C)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.032599629,0.37842724,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-11,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@@H](CC(C)C)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.032599629,0.3735854,2,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-12,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@H](CC(C)C)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.341084206,0.52367675,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-13,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@@H](CC(C)C)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.341084206,0.52367675,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-14,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CC2CCC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,4.165276097,0.49971455,4,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-15,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.29082066,0.47796214,4,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-16,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.024438038,0.41856235,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-17,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C(C)(C)C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.420735563,0.48240533,4,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-18,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C(C)(C)C,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.137134245,0.3709947,2,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-19,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.462082535,0.41251218,4,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-20,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.16881837,0.37316582,2,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-21,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cc(F)ccc1F,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.368788258,0.52030957,4,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-22,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cc(F)ccc1F,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.110551475,0.37180856,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-23,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C1CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,2.995000196,0.3367304,3,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-1a77c53a-24,DAR-DIA-1a77c53a,COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C1CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of linker from quinolone series based on hits from chloroacetamide series and analogues of these,,,,,,,,,quinolones,FALSE,FALSE,3.254730028,0.37687293,2,,21/12/2020,,,-1,5,FALSE,837,24,111,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6be260fc-1,DAR-DIA-6be260fc,O=C1N(c2cncc3ccccc23)CCC12CNc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Spirocyclic analogues of isoquinoline series,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.632694048,0.44978547,3,,21/12/2020,,,-1,5,FALSE,837,6,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6be260fc-2,DAR-DIA-6be260fc,CC(C)C[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Spirocyclic analogues of isoquinoline series,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.20597314,0.806066,4,,21/12/2020,,,-1,5,FALSE,837,6,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6be260fc-3,DAR-DIA-6be260fc,C[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Spirocyclic analogues of isoquinoline series,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.071206298,0.4643664,3,,21/12/2020,,,-1,5,FALSE,837,6,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6be260fc-4,DAR-DIA-6be260fc,CC(C)[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Spirocyclic analogues of isoquinoline series,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.157695045,0.52912253,3,,21/12/2020,,,-1,5,FALSE,837,6,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6be260fc-5,DAR-DIA-6be260fc,O=C1N(c2cncc3ccccc23)CCC12CCNc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Spirocyclic analogues of isoquinoline series,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.601378344,0.42690262,3,,22/12/2020,,,-1,5,FALSE,837,6,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6be260fc-6,DAR-DIA-6be260fc,O=C1N(c2cncc3ccccc23)CCCC12CNc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Spirocyclic analogues of isoquinoline series,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.611152635,0.4253337,3,,22/12/2020,,,-1,5,FALSE,837,6,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7c90192e-1,MIC-UNK-7c90192e,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3cccnc23)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Maybe internal hydrogen bond between quinoline nitrogen and amide will form, at the same time stabilizing entire structure and providing additional contact surface (like in isoquinolines). Azabenzothiazole derivative in case that weaker, less basic hydrogen bond acceptor was needed",,,,,,,,,,FALSE,FALSE,3.216080441,0.20955606,1,,22/12/2020,,,-1,5,FALSE,287,2,284,39,39,MANUAL_POSSIBLY,21.26666667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7c90192e-2,MIC-UNK-7c90192e,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3scnc23)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Maybe internal hydrogen bond between quinoline nitrogen and amide will form, at the same time stabilizing entire structure and providing additional contact surface (like in isoquinolines). Azabenzothiazole derivative in case that weaker, less basic hydrogen bond acceptor was needed",,,,,,,,,,FALSE,FALSE,3.355549494,0.37306178,3,,22/12/2020,,,-1,5,FALSE,287,2,284,39,39,MANUAL_POSSIBLY,21.26666667,13.57958333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-1,DAR-DIA-5a24bef0,Nc1cncc2c1CCCN2C(=O)[C@@H]1CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.220202096,0.23102228,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-2,DAR-DIA-5a24bef0,Nc1cncc2c1CCCN2C(=O)[C@@H]1CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.371857614,0.27856874,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-3,DAR-DIA-5a24bef0,C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.499140223,0.27952766,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-4,DAR-DIA-5a24bef0,C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.627308803,0.28191853,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-5,DAR-DIA-5a24bef0,Nc1cncc2c1CCCN2C(=O)[C@@H]1CNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.371449138,0.27850384,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-6,DAR-DIA-5a24bef0,C[C@@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.521321622,0.32667673,3,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-7,DAR-DIA-5a24bef0,C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.635401712,0.43718663,3,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-8,DAR-DIA-5a24bef0,Nc1cncc2c1CCCN2C(=O)Cc1ccc(Cl)c(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.485822613,0.16085365,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-9,DAR-DIA-5a24bef0,C[C@]1(C(=O)N2CCCc3c(N)cncc32)COc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.521321622,0.32489762,3,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-10,DAR-DIA-5a24bef0,C[C@]1(C(=O)N2CCCc3c(N)cncc32)CNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.635401712,0.4317602,3,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-11,DAR-DIA-5a24bef0,Nc1cncc2c1CCCC21CCCN(c2cccc(Cl)c2)C1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.618107842,0.37250713,3,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-12,DAR-DIA-5a24bef0,Nc1cncc2c1CCCC21CCN(c2cccc(Cl)c2)C1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.648652908,0.37317678,3,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-13,DAR-DIA-5a24bef0,Nc1cncc2c1CCCN2C(=O)[C@@H]1COc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,,FALSE,FALSE,3.261865222,0.23336087,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-14,DAR-DIA-5a24bef0,CC(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.010950498,0.23576973,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-15,DAR-DIA-5a24bef0,C[C@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.010950498,0.23726362,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-16,DAR-DIA-5a24bef0,C[C@@H](C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.010950498,0.23345712,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5a24bef0-17,DAR-DIA-5a24bef0,CN(C(=O)N1CCCc2c(N)cncc21)c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Merges of ALP-POS-cd485364-2, EDJ-MED-e4b030d8-13 and PET-UNK-c9c1e0d8-4 and analogues",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.696105491,0.16584478,2,,22/12/2020,,,-1,5,FALSE,837,17,88,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2bb0cf2b-1,MAT-POS-2bb0cf2b,NC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,NC[C@@]1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Stereochemical variations found in shipment.,,,,x12731,x12731,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.186117791,0,0,,22/12/2020,,21/12/2020,5,5,FALSE,862,2,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2bb0cf2b-2,MAT-POS-2bb0cf2b,Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Stereochemical variations found in shipment.,,,,x12715,x12715,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.147118484,0,0,,22/12/2020,,21/12/2020,5,5,FALSE,862,2,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-ec9ded44-1,VLA-UNK-ec9ded44,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,,Vladimir Vinnikov,FALSE,FALSE,FALSE,FALSE,FALSE,"By eye. Fluvoxamine, actually",,,,,,,,,,FALSE,FALSE,2.459930671,0,0,,22/12/2020,,,-1,5,FALSE,6,1,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-1,MAT-POS-fce787c2,CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",6.96,5.15739076,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.114926449,0,0,23/12/2020,23/12/2020,22/12/2020,20/01/2021,5,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-2,MAT-POS-fce787c2,O=C(Cc1cc(Cl)cc(Cl)c1)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",1.37,5.863279433,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.040892588,0,0,23/12/2020,23/12/2020,22/12/2020,28/01/2021,5,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-3,MAT-POS-fce787c2,CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",0.759,6.119758224,,P0121,P0121,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.533067459,0,0,23/12/2020,23/12/2020,22/12/2020,20/01/2021,5,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-4,MAT-POS-fce787c2,O=C(Nc1cncc2ccccc12)C(O)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site. Initial analogs to make with O linked open chain compound.",2.01,5.696803943,,P0178,P0178,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.607310536,0.15573762,1,23/12/2020,23/12/2020,29/12/2020,03/02/2021,5,5,FALSE,862,13,289,116,116,MANUAL_POSSIBLY,39.06646018,23.77368938,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-5,MAT-POS-fce787c2,CNC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",4.76,5.322393047,,P0129,P0129,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.701623205,0,0,23/12/2020,23/12/2020,22/12/2020,28/01/2021,5,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-6,MAT-POS-fce787c2,O=C(Nc1cncc2ccccc12)C(F)(F)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",1.49,5.826813732,,P0185,P0185,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.39375657,0,0,23/12/2020,23/12/2020,22/12/2020,03/02/2021,5,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-7,MAT-POS-fce787c2,CC(N)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site. Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.770601547,0.15503618,1,,23/12/2020,29/12/2020,,-1,5,FALSE,862,13,501,200,200,MANUAL_POSSIBLY,71.40232323,28.44982525,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-8,MAT-POS-fce787c2,N#CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",0.803,6.095284455,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.758280445,0.17016721,1,23/12/2020,23/12/2020,22/12/2020,03/02/2021,5,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-9,MAT-POS-fce787c2,CNC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.887386835,0.15711148,1,,23/12/2020,22/12/2020,,-1,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-10,MAT-POS-fce787c2,CN(C)CCNC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.800642066,0.1504089,1,,23/12/2020,22/12/2020,,-1,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fce787c2-11,MAT-POS-fce787c2,O=C(Nc1cncc2ccccc12)C(CO)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Building on RAL-THA-2d450e86, doing quick parallel Chemistry exploring P2 site.",19.3,4.714442691,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.678284291,0,0,23/12/2020,23/12/2020,22/12/2020,03/02/2021,5,5,FALSE,862,13,81,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-090737b9-1,MAT-POS-090737b9,C=CC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,racemic version of VLA-UCB-05e51b3f-10 and VLA-UCB-50c39ae8-7.,,,,P0041,P0041,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.258060231,0.16072534,1,,23/12/2020,,14/01/2021,5,5,FALSE,862,1,64,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNK-5c9ee000-1,MAR-UNK-5c9ee000,CC1=C(C(=O)NCCN)C(c2ccccc2[N+](=O)[O-])C(C(=O)NCCN)=C(C)N1,,Mario Estrada Olivera,FALSE,FALSE,FALSE,FALSE,FALSE,"Se espera tener alguna actividad de la molecula diseñada, inhibiendo a la proteasa principal (Mpro/3CLpro) de SARS-COV-2.",,,,,,,,,,FALSE,FALSE,2.628911854,0.17137036,2,,23/12/2020,,,-1,5,FALSE,1,1,123,18,18,MANUAL_POSSIBLY,12.4,19.133,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f2075094-1,VLA-UNK-f2075094,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4,,Vladimir Vinnikov,FALSE,FALSE,FALSE,FALSE,FALSE,"Artemisinin, inspired by Ivermectin.",,,,,,,,,,FALSE,FALSE,5.667633058,0.20794415,0,,23/12/2020,,,-1,5,FALSE,6,1,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-01cc1bbb-1,VLA-UNK-01cc1bbb,COCCCC/C(=N\OCCN)c1cc(C(F)(F)F)cc2c1-c1ccc(C(F)(F)F)cc1C2,,Vladimir Vinnikov,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,,,,,,,,FALSE,FALSE,3.050876886,0.49461353,,,24/12/2020,,,-1,5,FALSE,6,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-6d2bfd8c-1,FRA-DIA-6d2bfd8c,CCC(C)C1OC2(CCC1C)CC1CC(C/C=C(/C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)/C=C\C=C3\COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"This is invermectin - putting it online in case it happens to be on the shelves at Enamine. There's a (pretty dubious) suggestion from a computational study that it might bind to Mpro - which is worth us testing, though only (!!) if it's trivial to feed into our test cascade Found the study here: https://c19ivermectin. com/, it's a chemrxiv preprint: Francés-Monerris et al. , ChemRxiv, doi:10. 26434/chemrxiv. 12782258. v1 If they'd stuck to presenting their numbers it'd have been fine, but they just couldn't resist stating conclusions, which is duly hackle-raising",,,,,,,,,,FALSE,FALSE,7.985741638,0.30445227,0,,24/12/2020,,,-1,5,FALSE,18,1,568,99,99,MANUAL_POSSIBLY,13.39075758,10.11552424,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-76695c4f-1,ALP-UNI-76695c4f,NC(=O)C12COC(CNC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Flattened version of KAD-UNI-8a629cb0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.601846673,0.26708758,2,,24/12/2020,,,-1,5,FALSE,893,6,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-76695c4f-4,ALP-UNI-76695c4f,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Flattened version of KAD-UNI-8a629cb0.,,,,,,,,,,FALSE,FALSE,4.13533491,0.38667473,2,,25/12/2020,,,-1,5,FALSE,893,6,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-76695c4f-5,ALP-UNI-76695c4f,CC(C(N)=O)N1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Flattened version of KAD-UNI-8a629cb0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.675447448,0.3136868,2,,25/12/2020,,,-1,5,FALSE,893,6,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-76695c4f-6,ALP-UNI-76695c4f,CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Flattened version of KAD-UNI-8a629cb0. Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.694020034,0,0,,25/12/2020,,,-1,5,FALSE,893,6,265,103,103,MANUAL_POSSIBLY,34.49653465,23.18540693,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-76695c4f-10,ALP-UNI-76695c4f,CC12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC1(C)C(=O)NC2=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Flattened version of KAD-UNI-8a629cb0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.324489149,0.3169816,2,,25/12/2020,,,-1,5,FALSE,893,6,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-7056ba74-1,VLA-UNK-7056ba74,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2F)C(=S)N1c1ccc(CCCc2ncco2)nc1,,Vladimir Vinnikov,FALSE,FALSE,FALSE,FALSE,FALSE,Proxalutamide (GT0918). https://www. researchgate. net/publication/347796460_Proxalutamide_GT0918_Reduces_the_Rate_of_Hospitalization_and_Death_in_COVID-_19_Male_Patients_A_Randomized_Double-Blinded_Placebo-Controlled_Trial.,,,,,,,,,,FALSE,FALSE,3.465790676,0,0,,26/12/2020,,,-1,5,FALSE,6,1,224,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-1,PET-UNK-4dc48bbe,O=C1NC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.880722076,0.29100722,2,,26/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-2,PET-UNK-4dc48bbe,O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.217957467,0.19264413,1,,26/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-3,PET-UNK-4dc48bbe,O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,,FALSE,FALSE,2.280498236,0.08469476,1,,27/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-4,PET-UNK-4dc48bbe,O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,,FALSE,FALSE,2.390158928,0.15317622,1,,27/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-5,PET-UNK-4dc48bbe,O=c1ccn(-c2cccc(Cl)c2)c(=O)n1-c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,,FALSE,FALSE,2.262869774,0.15263963,1,,27/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-6,PET-UNK-4dc48bbe,O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.780365975,0.16072096,1,,27/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-7,PET-UNK-4dc48bbe,O=C1N[C@@H](c2cccc(Cl)c2)C(=O)N1c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.681554089,0.1246149,0,,28/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-8,PET-UNK-4dc48bbe,O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.732510457,0.15676796,1,,28/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4dc48bbe-9,PET-UNK-4dc48bbe,O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to present amidic carbonyl oxygens to both backbone NHs of E166 (like 3-aminoquinoline-like inhibitors) and G143 (like quinolones). The two carbonyl groups that flank the heteroaromatic ring will tend to force it out of coplanarity with respect to the amides and it is possible that the advantage of isoquinoline over pyridine will be smaller for these structural types than in the 3-aminoquinoline-like series The x10789 structure was used for modelling and the pdb file associated with this submission includes this protein structure, a number of ligands from other relevant crystal structures and the suggested binding poses (generated using molecular mechanics energy minimization) for designs. I will provided detailed notes for the submission in the discussion",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.623623725,0.12392107,0,,28/12/2020,,,-1,5,FALSE,620,9,810,122,122,MANUAL_POSSIBLY,21.90860215,12.69026237,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c74bc7b3-1,MAT-POS-c74bc7b3,C[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Merging a couple of promising compounds with an eye towards improving solubility and metabolic stability.,0.607,6.216811309,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.286311355,0.33562055,2,29/12/2020,29/12/2020,29/12/2020,14/04/2021,6,5,FALSE,862,2,107,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c74bc7b3-2,MAT-POS-c74bc7b3,C[C@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Merging a couple of promising compounds with an eye towards improving solubility and metabolic stability.,97.7,4.010105436,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.286311355,0.33562055,2,29/12/2020,29/12/2020,29/12/2020,14/04/2021,6,5,FALSE,862,2,107,15,15,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-89e65850-2,MAT-POS-89e65850,COC1=Nc2ccc(Cl)cc2C(OC)(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Side products from synthesis of MAT-POS-c7771779-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.481530231,0.32155088,3,,29/12/2020,,,-1,5,FALSE,862,2,53,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-89e65850-3,MAT-POS-89e65850,COc1cc(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2n1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Side products from synthesis of MAT-POS-c7771779-1.,,,,,,,,,,FALSE,FALSE,2.206315028,0.13918063,1,,29/12/2020,,,-1,5,FALSE,862,2,53,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-a31cca77-1,CHO-MSK-a31cca77,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnco1,,John Chodera,TRUE,TRUE,TRUE,TRUE,FALSE,Top scoring FEP compounds for the CCOOH acid intermediate. From EN300-101637 EN300-137456 EN300-20363 EN300-117222.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.585834982,0,0,30/12/2020,30/12/2020,29/12/2020,28/04/2021,6,5,FALSE,74,4,117,14,14,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-a31cca77-2,CHO-MSK-a31cca77,Cn1cnnc1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Top scoring FEP compounds for the CCOOH acid intermediate. From EN300-101637 EN300-137456 EN300-20363 EN300-117222.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.55087082,0.27135476,2,,30/12/2020,29/12/2020,,-1,5,FALSE,74,4,117,14,14,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-a31cca77-3,CHO-MSK-a31cca77,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nccnn1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Top scoring FEP compounds for the CCOOH acid intermediate. From EN300-101637 EN300-137456 EN300-20363 EN300-117222.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.518945702,0.27695954,2,,30/12/2020,29/12/2020,,-1,5,FALSE,74,4,117,14,14,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHO-MSK-a31cca77-4,CHO-MSK-a31cca77,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncon1,,John Chodera,TRUE,TRUE,FALSE,FALSE,FALSE,Top scoring FEP compounds for the CCOOH acid intermediate. From EN300-101637 EN300-137456 EN300-20363 EN300-117222.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.589961424,0.27004576,2,,30/12/2020,29/12/2020,,-1,5,FALSE,74,4,117,14,14,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEE-CAM-7ab9b158-1,LEE-CAM-7ab9b158,CN(C)C1COCC1OCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,EN300-2723070 EN300-343103 EN300-331993 EN300-2008102_2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.089782054,0.33856553,2,,30/12/2020,29/12/2020,,-1,5,FALSE,893,4,58,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEE-CAM-7ab9b158-2,LEE-CAM-7ab9b158,O=C(Nc1cncc2ccccc12)C1(COCc2nc3c(c(=O)[nH]2)COCC3)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,EN300-2723070 EN300-343103 EN300-331993 EN300-2008102_2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.786336335,0.2968901,2,,30/12/2020,29/12/2020,,-1,5,FALSE,893,4,58,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEE-CAM-7ab9b158-3,LEE-CAM-7ab9b158,O=C(COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncc[nH]1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,EN300-2723070 EN300-343103 EN300-331993 EN300-2008102_2.,1.99,5.701146924,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.546886364,0,0,30/12/2020,30/12/2020,29/12/2020,21/04/2021,6,5,FALSE,893,4,58,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEE-CAM-7ab9b158-4,LEE-CAM-7ab9b158,O=C1CCC2CN1CC(COCC1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)O2,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,EN300-2723070 EN300-343103 EN300-331993 EN300-2008102_2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,5.029784842,0.36203212,2,,30/12/2020,29/12/2020,,-1,5,FALSE,893,4,58,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-de59a476-2,MAT-POS-de59a476,COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Initial analogs to make with O linked open chain compound.,1.08,5.966576245,,P0135,P0135,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.63574402,0,0,30/12/2020,30/12/2020,29/12/2020,28/01/2021,5,5,FALSE,862,5,60,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-de59a476-3,MAT-POS-de59a476,O=C(Nc1cncc2ccccc12)C(OCCN1CCOCC1=O)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Initial analogs to make with O linked open chain compound.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.121167823,0.23137745,2,,30/12/2020,29/12/2020,,-1,5,FALSE,862,5,60,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-de59a476-4,MAT-POS-de59a476,COCCOC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Initial analogs to make with O linked open chain compound.,0.872,6.059483515,,P0187,P0187,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.803833628,0,0,30/12/2020,30/12/2020,29/12/2020,03/02/2021,5,5,FALSE,862,5,60,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-de59a476-5,MAT-POS-de59a476,O=C(Nc1cncc2ccccc12)C(OCCO)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Initial analogs to make with O linked open chain compound.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.825210107,0.23137856,1,,30/12/2020,29/12/2020,,-1,5,FALSE,862,5,60,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-de59a476-6,MAT-POS-de59a476,O=C(COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)NC1CC1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Initial analogs to make with O linked open chain compound.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.909543258,0.23379199,2,,30/12/2020,29/12/2020,,-1,5,FALSE,862,5,60,10,10,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2905de8c-1,MAT-POS-2905de8c,NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Quick alkylation analogs to make from quaternary N intermediate.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.131975461,0.20922206,1,,30/12/2020,,,-1,5,FALSE,862,3,66,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2905de8c-2,MAT-POS-2905de8c,CNC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Quick alkylation analogs to make from quaternary N intermediate.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.186446407,0.2807573,2,,30/12/2020,29/12/2020,,-1,5,FALSE,862,3,66,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2905de8c-3,MAT-POS-2905de8c,CN(C)C1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Quick alkylation analogs to make from quaternary N intermediate.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.222940521,0.3625053,3,,30/12/2020,29/12/2020,,-1,5,FALSE,862,3,66,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-2,MAT-POS-e9e99895,CC(C)N1CCOC(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",6.12,5.213248578,,P0640,P0640,,Isoquinoline,,Ugi,FALSE,FALSE,3.554972378,0,0,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-3,MAT-POS-e9e99895,CC(NC(=O)C1CCC(=O)NC1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",4.1,5.387216143,,,,,,,Ugi,FALSE,FALSE,3.490467497,0.27195874,2,30/12/2020,30/12/2020,29/12/2020,10/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-4,MAT-POS-e9e99895,Cn1nc(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)cc1C#N,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",10.8,4.966576245,,,,,,,Ugi,FALSE,FALSE,3.389648212,0,0,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-5,MAT-POS-e9e99895,CC(NC(=O)c1cc2n(n1)CCO2)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",8.71,5.059981845,,,,,,,Ugi,FALSE,FALSE,3.5019346,0.20522685,1,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-6,MAT-POS-e9e99895,CC(NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",7.58,5.120330794,,P0655,P0655,,Isoquinoline,,Ugi,FALSE,FALSE,3.272199099,0,0,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-7,MAT-POS-e9e99895,CC(NC(=O)Cc1ccc(-n2cnnn2)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",4.86,5.313363731,,,,,,,Ugi,FALSE,FALSE,3.202964514,0,0,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-8,MAT-POS-e9e99895,Cc1nc2n(n1)CC(C(=O)NC(C)(C(=O)Nc1cncc3ccccc13)c1ccc(Cl)c(Cl)c1)CC2,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",5.1,5.292429824,,,,,,,Ugi,FALSE,FALSE,3.741349887,0.2455124,1,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-9,MAT-POS-e9e99895,CC(NC(=O)COc1ccc(C(N)=O)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",12.4,4.906578315,,,,,,,Ugi,FALSE,FALSE,3.00548685,0,0,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-10,MAT-POS-e9e99895,CC(NC(=O)CN)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",4.02,5.395773947,,,,,,,Ugi,FALSE,FALSE,2.99796387,0,0,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-11,MAT-POS-e9e99895,COCC(=O)NC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",9.33,5.030118356,,P0630,P0630,,Isoquinoline,,Ugi,FALSE,FALSE,2.957400471,0,0,30/12/2020,30/12/2020,29/12/2020,03/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-12,MAT-POS-e9e99895,CN(C)CCC(=O)NC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",,,,,,,,,Ugi,FALSE,FALSE,3.033993179,0.22982705,2,,30/12/2020,29/12/2020,,-1,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e9e99895-13,MAT-POS-e9e99895,CN1CCC(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Compounds to use for parallel synthesis on open chain dichloro. After intermediate, first 4 from FEP, next 4 from ML+docking, last 4 from med chem diversity screen.",2.87,5.542118103,,P0747,P0747,,Isoquinoline,,Ugi,FALSE,FALSE,3.347726557,0.27069372,2,30/12/2020,30/12/2020,29/12/2020,10/03/2021,6,5,FALSE,862,12,166,28,28,FEP,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1f3f1a6f-1,MAT-POS-1f3f1a6f,NC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Simple analogs to the N intermediate of open-chain dichloro form.,3.38,5.4710833,,P0098,P0098,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.605898229,0,0,30/12/2020,30/12/2020,29/12/2020,20/01/2021,5,5,FALSE,862,5,67,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1f3f1a6f-2,MAT-POS-1f3f1a6f,CN(C)C(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogs to the N intermediate of open-chain dichloro form.,4.27,5.369572125,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.657813648,0,0,30/12/2020,30/12/2020,29/12/2020,03/02/2021,5,5,FALSE,862,5,67,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1f3f1a6f-3,MAT-POS-1f3f1a6f,CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogs to the N intermediate of open-chain dichloro form.,4.05,5.392544977,,,,,,,Ugi,FALSE,FALSE,2.668722655,0,0,30/12/2020,30/12/2020,29/12/2020,28/01/2021,5,5,FALSE,862,5,67,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1f3f1a6f-4,MAT-POS-1f3f1a6f,O=C(Nc1cncc2ccccc12)C(NCC1CC1)c1ccc(Cl)c(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogs to the N intermediate of open-chain dichloro form.,1.75,5.756961951,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.767892969,0,0,30/12/2020,30/12/2020,29/12/2020,03/02/2021,5,5,FALSE,862,5,67,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1f3f1a6f-5,MAT-POS-1f3f1a6f,O=C1NC(c2ccc(Cl)c(Cl)c2)C(=O)N1c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogs to the N intermediate of open-chain dichloro form.,8.46,5.072629637,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.836400894,0.1600024,1,30/12/2020,30/12/2020,29/12/2020,03/02/2021,5,5,FALSE,862,5,67,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-80f122c8-1,KAD-UNI-80f122c8,NC(=O)C12COC(CNC(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)(C1)C2,,Kadi Saar,FALSE,TRUE,TRUE,TRUE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. These are flat versions of molecules.",9.05,5.043351421,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.601846673,0.26708758,2,30/12/2020,30/12/2020,29/12/2020,24/03/2021,6,5,FALSE,109,8,106,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-80f122c8-2,KAD-UNI-80f122c8,CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,TRUE,TRUE,TRUE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. These are flat versions of molecules. Flattened ALP-UNI-3496895b.",3.79,5.42136079,,P0743,P0743,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,4.694020034,0,0,30/12/2020,30/12/2020,29/12/2020,10/03/2021,6,5,FALSE,109,8,277,110,110,MANUAL_POSSIBLY,36.4009434,22.89655283,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-80f122c8-3,KAD-UNI-80f122c8,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1,,Kadi Saar,FALSE,TRUE,TRUE,TRUE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. These are flat versions of molecules.",1.67,5.777283529,,,,,,,,FALSE,FALSE,4.13533491,0.35129184,2,30/12/2020,30/12/2020,29/12/2020,17/03/2021,6,5,FALSE,109,8,106,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-80f122c8-4,KAD-UNI-80f122c8,CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. These are flat versions of molecules. Flattened ALP-UNI-3496895b.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.482491188,0.26902318,2,,30/12/2020,29/12/2020,,-1,5,FALSE,109,8,277,110,110,MANUAL_POSSIBLY,36.4009434,22.89655283,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-80f122c8-5,KAD-UNI-80f122c8,CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,"Docking augmented by machine learning, by Kadi, Melissa and Alpha. These are flat versions of molecules. Flattened ALP-UNI-3496895b.",,,,,,,,,,FALSE,FALSE,3.518182301,0.3160209,2,,30/12/2020,29/12/2020,,-1,5,FALSE,109,8,277,110,110,MANUAL_POSSIBLY,36.4009434,22.89655283,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SRE-UNK-d6ec0668-1,SRE-UNK-d6ec0668,O[C@@H](CNc1ccccn1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,BY EYE. EASY 1 STEP SYNTHESIS,,,,,,,,,,FALSE,FALSE,2.206974623,0,0,,30/12/2020,,,-1,5,FALSE,1878,1,30,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SRE-UNK-f31cebfc-1,SRE-UNK-f31cebfc,O[C@H](CNc1ccccn1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,by eye. 1 step synthesis,,,,,,,,,,FALSE,FALSE,2.206974623,0,0,,30/12/2020,,,-1,5,FALSE,1878,1,25,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-84f19ead-1,ALP-POS-84f19ead,CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCCCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Changing the Ugi scaffold.,,,,,,,,,,FALSE,FALSE,3.240476522,0.27914545,2,,31/12/2020,,,-1,5,FALSE,893,4,28,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-84f19ead-2,ALP-POS-84f19ead,CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCOCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Changing the Ugi scaffold.,,,,,,,,,,FALSE,FALSE,3.296805327,0.2784601,2,,31/12/2020,,,-1,5,FALSE,893,4,28,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-84f19ead-3,ALP-POS-84f19ead,CN(C)C(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Changing the Ugi scaffold.,,,,,,,,,,FALSE,FALSE,3.271078679,0.2508201,2,,31/12/2020,,,-1,5,FALSE,893,4,28,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-84f19ead-4,ALP-POS-84f19ead,CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)N2CCNCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Changing the Ugi scaffold.,,,,,,,,,,FALSE,FALSE,3.369895344,0.2785133,2,,31/12/2020,,,-1,5,FALSE,893,4,28,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-56836b69-1,VLA-UNK-56836b69,O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Naive combinations building upon additive SAR hypothesis, balancing polarity and lipophilicity",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.909720294,0.31663358,3,,01/01/2021,,,-1,5,FALSE,146,6,96,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-56836b69-2,VLA-UNK-56836b69,O=C1N[C@]2(CCOc3cc(Cl)c(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Naive combinations building upon additive SAR hypothesis, balancing polarity and lipophilicity",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.629493687,0.24876787,2,,01/01/2021,,,-1,5,FALSE,146,6,96,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-56836b69-3,VLA-UNK-56836b69,CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1cc(Cl)c(Cl)cc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Naive combinations building upon additive SAR hypothesis, balancing polarity and lipophilicity",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.818484759,0.336105,3,,01/01/2021,,,-1,5,FALSE,146,6,96,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-56836b69-4,VLA-UNK-56836b69,O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Naive combinations building upon additive SAR hypothesis, balancing polarity and lipophilicity",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.09073123,0.25733763,1,,01/01/2021,,,-1,5,FALSE,146,6,96,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-56836b69-5,VLA-UNK-56836b69,O=C1C[C@]2(NC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)c(Cl)cc2N1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Naive combinations building upon additive SAR hypothesis, balancing polarity and lipophilicity",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.80058945,0.3816819,3,,02/01/2021,,,-1,5,FALSE,146,6,96,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-56836b69-6,VLA-UNK-56836b69,O=C1C[C@]2(NC(=O)N(c3cncc4cnccc34)C2=O)c2cc(Cl)c(Cl)cc2N1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Naive combinations building upon additive SAR hypothesis, balancing polarity and lipophilicity",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.004411589,0.41223133,3,,02/01/2021,,,-1,5,FALSE,146,6,96,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-16ccb665-1,MIC-UNK-16ccb665,O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,CF2H group can provide hydrogen bond donor into beta-lactam pocket. This submission is derived from the PET-UNK-bb7ffe78 submission. Designs 1 and 3 of PET-UNK-bb7ffe78 have been difluorinated on the benzylic carbon of the alkyl substituent. This is expected to help protect the P2 phenyl from metabolism (protection may extend to the methylene that links the the P2 benzene ring to the amide carbonyl) but I would not anticipate gains in potency to result from this structural modification. Design 2 of PET-UNK-bb7ffe78 has been modified by substituting (1) H or (2) methyl for one of the fluorines of the CF3O substituent. These designs have been included for their potential to lead to increased potency The PDB file contains (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Designs 1-4 from current submission (design 3 is actually a re-submission of MIC-UNK-16ccb665-1 and labelled as such in the pdb file associated with this submission). Binding modes for previous and current designs given in pdb file have been energy-minimized (MMFF94S) using szybki (OpenEye). I would recommend awaiting assay results for the three designs (all of which have been ordered) of the PET-UNK-bb7ffe78 submission before committing to synthesis of the designs in the current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.258690023,0.08490395,1,,02/01/2021,,,-1,5,FALSE,287,4,2623,1076,,MANUAL_POSSIBLY,394.374,70.76445387,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-16ccb665-2,MIC-UNK-16ccb665,O=C(Cc1cc(Cl)cc(SC(F)F)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,CF2H group can provide hydrogen bond donor into beta-lactam pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.425674638,0.18110399,1,,02/01/2021,,,-1,5,FALSE,287,4,69,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-16ccb665-3,MIC-UNK-16ccb665,O=C(Cc1cc(Cl)cc(C(F)F)c1)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,CF2H group can provide hydrogen bond donor into beta-lactam pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.309324207,0.16531686,2,,03/01/2021,,,-1,5,FALSE,287,4,69,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f702bf1c-1,VLA-UNK-f702bf1c,O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1cc[nH]n1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.17218164,0.31973645,2,,03/01/2021,,,-1,5,FALSE,146,7,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f702bf1c-2,VLA-UNK-f702bf1c,O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1cc[nH]n1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.155290937,0.32723376,2,,03/01/2021,,,-1,5,FALSE,146,7,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f702bf1c-3,VLA-UNK-f702bf1c,O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1Cc1nc[nH]n1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.247848149,0.33021116,2,,03/01/2021,,,-1,5,FALSE,146,7,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f702bf1c-4,VLA-UNK-f702bf1c,O=C1CC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.30168251,0.37660605,2,,04/01/2021,,,-1,5,FALSE,146,7,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f702bf1c-5,VLA-UNK-f702bf1c,O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2ccc(Cl)cc23)CN1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.259920288,0.37768003,2,,04/01/2021,,,-1,5,FALSE,146,7,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f702bf1c-7,VLA-UNK-f702bf1c,O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCN1CCNCC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.902103463,0.33582574,3,,04/01/2021,,,-1,5,FALSE,146,7,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f702bf1c-8,VLA-UNK-f702bf1c,O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CCc1nc[nH]n1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Exploring hydantoin's P1 vector, partly inspired by SPRINT 5 ranking",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.254763458,0.32405004,2,,04/01/2021,,,-1,5,FALSE,146,7,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-83c3754c-1,VLA-UNK-83c3754c,O=C1N[C@]2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of hydantoin and 5-membered ring to improve LE/LLE,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.607885477,0.25019595,2,,05/01/2021,,,-1,5,FALSE,31,2,64,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-83c3754c-2,VLA-UNK-83c3754c,CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12COc1ccc(Cl)cc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Combination of hydantoin and 5-membered ring to improve LE/LLE,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.713204232,0.31757718,3,,05/01/2021,,,-1,5,FALSE,31,2,64,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-2,ALP-POS-e0fe77e5,O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cncc2ccncc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.034546615,0.24076517,1,,05/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-3,ALP-POS-e0fe77e5,O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1c1cnccc1C1CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.963824563,0.24010052,1,,05/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-4,ALP-POS-e0fe77e5,O=C1N(c2cncc3ccccc23)CCCC12CCOc1cc(Cl)c(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.590801721,0.3407123,3,,06/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-5,ALP-POS-e0fe77e5,O=C1N(c2cncc3ccncc23)CCCC12CCOc1cc(Cl)c(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.801977789,0.3454445,3,,06/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-6,ALP-POS-e0fe77e5,O=C1N(c2cnccc2C2CC2)CCCC12CCOc1cc(Cl)c(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.748826609,0.34799322,3,,06/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-8,ALP-POS-e0fe77e5,O=C1N(c2cncc3ccncc23)CCCC12CCOc1ccc(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.697786631,0.3150121,3,,06/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-9,ALP-POS-e0fe77e5,O=C1N(c2cnccc2C2CC2)CCCC12CCOc1ccc(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.64033717,0.31803584,3,,07/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-10,ALP-POS-e0fe77e5,O=C1N(c2cncc3ccccc23)CCCC12CCNc1cc(Cl)c(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.680141892,0.51783055,4,,07/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-11,ALP-POS-e0fe77e5,O=C1N(c2cncc3ccncc23)CCCC12CCNc1cc(Cl)c(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.89131796,0.5239312,4,,07/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-12,ALP-POS-e0fe77e5,O=C1N(c2cnccc2C2CC2)CCCC12CCNc1cc(Cl)c(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.842807828,0.5184792,4,,07/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-13,ALP-POS-e0fe77e5,O=C1N(c2cncc3ccccc23)CCCC12CCNc1ccc(Cl)cc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,5x3 library to explore cyclisation.,1.29,5.88941029,,P0950,P0950,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.584367352,0.4208016,3,08/01/2021,08/01/2021,14/01/2021,07/04/2021,6,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-14,ALP-POS-e0fe77e5,O=C1N(c2cncc3ccncc23)CCCC12CCNc1ccc(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.80088965,0.42831424,3,,08/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e0fe77e5-15,ALP-POS-e0fe77e5,O=C1N(c2cnccc2C2CC2)CCCC12CCNc1ccc(Cl)cc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,5x3 library to explore cyclisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.748939016,0.4405308,3,,08/01/2021,,,-1,5,FALSE,893,13,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0e5afe9d-1,EDG-MED-0e5afe9d,Cn1c(=O)[nH]c2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,racemates as shipped from Enamine.,,,,P0030,P0030,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.208729822,0,0,,09/01/2021,,08/01/2021,5,5,FALSE,770,3,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0e5afe9d-2,EDG-MED-0e5afe9d,O=C(Nc1cncc2[nH]c(=O)[nH]c12)C1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,racemates as shipped from Enamine.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.259545239,0,0,,09/01/2021,,08/01/2021,5,5,FALSE,770,3,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-0e5afe9d-3,EDG-MED-0e5afe9d,COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,racemates as shipped from Enamine.,,,,P0038,P0038,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.198079022,0,0,,10/01/2021,,08/01/2021,5,5,FALSE,770,3,36,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e69ad64a-1,MAT-POS-e69ad64a,C=CC(=O)N(C(=O)C1CCNc2ccc(Cl)cc21)c1cncc2ccccc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,A few analogs of VLA-UCB-50c39ae8-7 as follow up compounds.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.388863116,0.32887495,2,,10/01/2021,,,-1,5,FALSE,862,3,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e69ad64a-2,MAT-POS-e69ad64a,C=CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12,CCC(=O)N(C(=O)C1COC2=C1C=C(Cl)C=C2)C1=C2C=CC=CC2=CN=C1,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,A few analogs of VLA-UCB-50c39ae8-7 as follow up compounds.,0.0416,7.380906669,,P0213,P0213,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.28129217,0.21080367,1,11/01/2021,11/01/2021,12/01/2021,11/02/2021,5,5,FALSE,862,3,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e69ad64a-3,MAT-POS-e69ad64a,C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,A few analogs of VLA-UCB-50c39ae8-7 as follow up compounds.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.575980174,0.13962105,1,,11/01/2021,12/01/2021,,-1,5,FALSE,862,3,61,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2f867453-1,EDJ-MED-2f867453,CC1(C(=O)Nc2cncc3ccccc23)CNc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"N analogue of potent EDJ-MED-12c115cc-1quaternary Me added to avoid indole aromatisation, di Cl for increased potency and reduced metabolism.",1.48,5.829738285,,P0878,P0878,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.175406778,0.34847084,2,11/01/2021,11/01/2021,14/01/2021,24/03/2021,6,5,FALSE,770,2,143,19,19,MANUAL_POSSIBLY,16.04939394,16.74719697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2f867453-2,EDJ-MED-2f867453,CC1(C(=O)Nc2cncc3ccccc23)CNc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"N analogue of potent EDJ-MED-12c115cc-1quaternary Me added to avoid indole aromatisation, di Cl for increased potency and reduced metabolism.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.276878251,0.37179008,2,,11/01/2021,,,-1,5,FALSE,770,2,143,19,19,MANUAL_POSSIBLY,16.04939394,16.74719697,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-82501c2c-1,VLA-UNK-82501c2c,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2cnccc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,TRUE,Improved clearance based on naphthyridine replacement,1.85,5.732828272,,P0153,P0153,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.207426654,0,0,11/01/2021,11/01/2021,14/01/2021,28/01/2021,5,5,FALSE,146,3,55,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-82501c2c-2,VLA-UNK-82501c2c,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,FALSE,Improved clearance based on naphthyridine replacement,1.79,5.747146969,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.201138742,0,0,11/01/2021,11/01/2021,14/01/2021,11/02/2021,5,5,FALSE,146,3,55,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-82501c2c-3,VLA-UNK-82501c2c,C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2cnccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improved clearance based on naphthyridine replacement,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.80493107,0.091216594,1,,11/01/2021,,,-1,5,FALSE,146,3,55,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d08626de-1,EDJ-MED-d08626de,CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiomers and diCl analogues of EDG-MED-0e5afe9d-3.,38.5,4.41453927,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.198079022,0,0,12/01/2021,12/01/2021,12/01/2021,28/01/2021,5,5,FALSE,770,7,55,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d08626de-3,EDJ-MED-d08626de,CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21,CO[C@]1(CCOC=2C=C(Cl)C(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Enantiomers and diCl analogues of EDG-MED-0e5afe9d-3. Results from isolated side products and chiral separations at Enamine,,,,P0243,P0243,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.307229432,0.38001674,3,,12/01/2021,,17/02/2021,5,5,FALSE,770,7,259,107,107,MANUAL_POSSIBLY,36.02009524,22.82992857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d08626de-4,EDJ-MED-d08626de,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiomers and diCl analogues of EDG-MED-0e5afe9d-3. Results from isolated side products and chiral separations at Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.307229432,0,0,,12/01/2021,,17/02/2021,5,5,FALSE,770,7,259,107,107,MANUAL_POSSIBLY,36.02009524,22.82992857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d08626de-5,EDJ-MED-d08626de,COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiomers and diCl analogues of EDG-MED-0e5afe9d-3. Combination of best S2 SAR - further additions constraining on logP.,0.545,6.263603498,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.307229432,0.38001674,3,12/01/2021,12/01/2021,14/01/2021,03/02/2021,5,5,FALSE,770,7,257,104,104,MANUAL_POSSIBLY,34.49653465,23.0290703,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9e38fd34-1,EDJ-MED-9e38fd34,CC1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,hybrids of EDJ-MED-12c115cc-1 and MAT-POS-8d5af1ef-1 with additional Me to remove risk of aromatisation.,0.609,6.215382707,,P0766,P0766,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.004337189,0.26048452,1,12/01/2021,12/01/2021,14/01/2021,10/03/2021,6,5,FALSE,770,6,106,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9e38fd34-2,EDJ-MED-9e38fd34,C[C@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,hybrids of EDJ-MED-12c115cc-1 and MAT-POS-8d5af1ef-1 with additional Me to remove risk of aromatisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.004337189,0.2589594,1,,12/01/2021,,,-1,5,FALSE,770,6,106,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9e38fd34-3,EDJ-MED-9e38fd34,C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,hybrids of EDJ-MED-12c115cc-1 and MAT-POS-8d5af1ef-1 with additional Me to remove risk of aromatisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.004337189,0.2589594,1,,12/01/2021,,,-1,5,FALSE,770,6,106,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9e38fd34-4,EDJ-MED-9e38fd34,CC1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,hybrids of EDJ-MED-12c115cc-1 and MAT-POS-8d5af1ef-1 with additional Me to remove risk of aromatisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.122635616,0.26871282,1,,12/01/2021,,,-1,5,FALSE,770,6,106,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9e38fd34-5,EDJ-MED-9e38fd34,C[C@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,hybrids of EDJ-MED-12c115cc-1 and MAT-POS-8d5af1ef-1 with additional Me to remove risk of aromatisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.122635616,0.26708782,1,,12/01/2021,,,-1,5,FALSE,770,6,106,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9e38fd34-6,EDJ-MED-9e38fd34,C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,hybrids of EDJ-MED-12c115cc-1 and MAT-POS-8d5af1ef-1 with additional Me to remove risk of aromatisation.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.122635616,0.26708782,1,,12/01/2021,,,-1,5,FALSE,770,6,106,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-1,ALF-EVA-5b152d2f,O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.729024065,0.2530747,1,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-2,ALF-EVA-5b152d2f,Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.838104307,0.16706511,1,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-3,ALF-EVA-5b152d2f,O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.848101791,0.28531393,1,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-4,ALF-EVA-5b152d2f,O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,,FALSE,FALSE,2.942027226,0.15520804,1,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-5,ALF-EVA-5b152d2f,O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.972392667,0.23091532,2,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-6,ALF-EVA-5b152d2f,C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.141330919,0.36061832,2,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-7,ALF-EVA-5b152d2f,O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.985633693,0.24706127,2,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-5b152d2f-8,ALF-EVA-5b152d2f,O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance (docking checked by eye in this case). Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was MAT-POS-b3e365b9-1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.969329419,0.23566748,2,,12/01/2021,,,-1,5,FALSE,88,8,369,54,54,DOCKING,11.73318182,11.78286364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-cf7facf1-1,VLA-UNK-cf7facf1,O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,TRUE,TRUE,TRUE,FALSE,enantiopure version of hydantoin for shipment.,0.692,6.159893906,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.51993092,0.16844797,1,12/01/2021,12/01/2021,12/01/2021,28/01/2021,5,5,FALSE,146,1,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-1,EDG-MED-5d232de5,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Chiral resolution of selected compounds for further testing.,0.322,6.492144128,,P0160,P0160,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.861950461,0,0,12/01/2021,12/01/2021,13/01/2021,28/01/2021,5,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-2,EDG-MED-5d232de5,O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Chiral resolution of selected compounds for further testing.,92.1,4.03574037,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.861950461,0,0,12/01/2021,12/01/2021,13/01/2021,28/01/2021,5,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-3,EDG-MED-5d232de5,CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,CC(=O)N1CC[C@H](C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC14,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Chiral resolution of selected compounds for further testing.,17.2,4.764471553,,P0148,P0148,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.85432174,0,0,12/01/2021,12/01/2021,13/01/2021,28/01/2021,5,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-4,EDG-MED-5d232de5,CC(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Chiral resolution of selected compounds for further testing.,0.355,6.449771647,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.85432174,0,0,12/01/2021,12/01/2021,13/01/2021,28/01/2021,5,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-5,EDG-MED-5d232de5,CN1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Chiral resolution of selected compounds for further testing.,0.246,6.609064893,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.816421615,0.2546641,1,12/01/2021,12/01/2021,13/01/2021,03/02/2021,5,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-6,EDG-MED-5d232de5,CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,CN1CC[C@@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C12 ,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Chiral resolution of selected compounds for further testing.,54.4,4.2644011,,P0171,P0171,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.816421615,0.2546641,1,12/01/2021,12/01/2021,13/01/2021,03/02/2021,5,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-7,EDG-MED-5d232de5,O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12,ClC=1C=CC=C(C1)[C@@H]2CCN(C2=O)C=3C=NC=C4C=CC=CC34,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Chiral resolution of selected compounds for further testing.,2.96,5.528708289,,P0793,P0793,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.766468561,0.23162235,1,12/01/2021,12/01/2021,13/01/2021,17/03/2021,6,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-5d232de5-8,EDG-MED-5d232de5,O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12,ClC=1C=CC=C(C1)[C@H]2CCN(C2=O)C=3C=NC=C4C=CC=CC34,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Chiral resolution of selected compounds for further testing.,39.5,4.403402904,,P0816,P0816,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.766468561,0.23162235,1,12/01/2021,12/01/2021,13/01/2021,17/03/2021,6,5,FALSE,770,8,62,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-2da19ca7-1,ALP-POS-2da19ca7,CCNC(=O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Additional molecules from Kadi's list, exploring P1' via C2 acid",,,,,,,,,,FALSE,FALSE,3.360185144,0.27125847,2,,12/01/2021,14/01/2021,,-1,5,FALSE,893,8,66,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-2da19ca7-2,ALP-POS-2da19ca7,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Additional molecules from Kadi's list, exploring P1' via C2 acid",46.5,4.332547047,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.745793671,0,0,13/01/2021,13/01/2021,14/01/2021,24/02/2021,5,5,FALSE,893,8,66,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-2da19ca7-3,ALP-POS-2da19ca7,Cn1cnc2c(c1=O)CCN(C(=O)C[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)C2,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Additional molecules from Kadi's list, exploring P1' via C2 acid",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.658577177,0.27746814,2,,13/01/2021,,,-1,5,FALSE,893,8,66,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-2da19ca7-5,ALP-POS-2da19ca7,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Additional molecules from Kadi's list, exploring P1' via C2 acid",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.591836543,0.27796155,2,,13/01/2021,14/01/2021,,-1,5,FALSE,893,8,66,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-2da19ca7-6,ALP-POS-2da19ca7,Cn1nnnc1C1=CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Additional molecules from Kadi's list, exploring P1' via C2 acid",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.726758413,0.3153535,2,,13/01/2021,14/01/2021,,-1,5,FALSE,893,8,66,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-2da19ca7-7,ALP-POS-2da19ca7,CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Additional molecules from Kadi's list, exploring P1' via C2 acid. Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid",,,,,,,,,,FALSE,FALSE,4.006508449,0,0,,13/01/2021,14/01/2021,,-1,5,FALSE,893,8,317,121,121,MANUAL_POSSIBLY,42.49262295,24.1834377,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-2da19ca7-8,ALP-POS-2da19ca7,NC(=O)CC(NC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCOCC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Additional molecules from Kadi's list, exploring P1' via C2 acid",,,,,,,,,,FALSE,FALSE,3.879941585,0.31805494,2,,13/01/2021,,,-1,5,FALSE,893,8,66,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-eda34f30-1,PET-UNK-eda34f30,Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,4-Methylpyridyl analog of PET-UNK-4dc48bbe-1 (suggested by Ed Griffen on basis of existing SAR). See PET-UNK-4dc48bbe submission for pdb which includes desmethyl (PET-UNK-4dc48bbe-1) and isoquinoline (PET-UNK-abc197b8-1) analogs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.021102855,0.2430982,2,,13/01/2021,,,-1,5,FALSE,620,1,228,26,26,MANUAL_POSSIBLY,10.99941176,16.55440588,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-1,MAT-POS-f9802937,COC1(C(=O)Nc2cncc3ccccc23)CC(=O)N(C)c2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.243550732,0.3847027,3,,13/01/2021,14/01/2021,,-1,5,FALSE,862,11,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-2,MAT-POS-f9802937,CN1C(=O)CC(O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions,20.7,4.684029655,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.151719923,0.32762215,3,13/01/2021,13/01/2021,14/01/2021,28/01/2021,5,5,FALSE,862,11,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-3,MAT-POS-f9802937,CN(C)C(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions,1.3,5.886056648,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.276200814,0,0,13/01/2021,13/01/2021,14/01/2021,03/02/2021,5,5,FALSE,862,11,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-4,MAT-POS-f9802937,CN(C)C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions,20.5,4.688246139,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.276200814,0,0,13/01/2021,13/01/2021,14/01/2021,03/02/2021,5,5,FALSE,862,11,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-5,MAT-POS-f9802937,CNC(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions,1.81,5.742321425,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.25844473,0,0,13/01/2021,13/01/2021,14/01/2021,11/02/2021,5,5,FALSE,862,11,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-6,MAT-POS-f9802937,CNC(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions,49.6,4.304518324,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.25844473,0,0,13/01/2021,13/01/2021,14/01/2021,11/02/2021,5,5,FALSE,862,11,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-7,MAT-POS-f9802937,COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Leftover isolated intermediates from synthesis efforts and chiral resolutions,0.227,6.643974143,,P0141,P0141,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.830925176,0.15560743,1,13/01/2021,13/01/2021,14/01/2021,28/01/2021,5,5,FALSE,862,11,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-8,MAT-POS-f9802937,O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions. Results from isolated side products and chiral separations at Enamine,0.0474,7.324221658,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.001744692,0.32329267,2,13/01/2021,13/01/2021,14/01/2021,24/02/2021,5,5,FALSE,862,11,307,129,129,MANUAL_POSSIBLY,45.53738462,24.53842308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f9802937-9,MAT-POS-f9802937,O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Leftover isolated intermediates from synthesis efforts and chiral resolutions. Results from isolated side products and chiral separations at Enamine,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.001744692,0,0,13/01/2021,13/01/2021,14/01/2021,24/02/2021,5,5,FALSE,862,11,307,129,129,MANUAL_POSSIBLY,45.53738462,24.53842308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-f39f51fd-1,MAT-POS-f39f51fd,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2N1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Side product from Enamine synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.009547321,0,0,,13/01/2021,,14/01/2021,5,5,FALSE,862,1,38,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-1,ALP-POS-5bb456a5,CC1CN(S(C)(=O)=O)CCC1NC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,chiral pairs and racemates to be shipped. Flattened ALP-UNI-3496895b.,,,,,,,,,,FALSE,FALSE,4.006508449,0,0,,13/01/2021,,24/03/2021,6,5,FALSE,893,12,151,59,59,MANUAL_POSSIBLY,16.93836364,20.14486364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-2,ALP-POS-5bb456a5,CC1CN(S(C)(=O)=O)CCC1NC(=O)C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,,FALSE,FALSE,4.006508449,0,0,,13/01/2021,,,-1,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-3,ALP-POS-5bb456a5,Cn1nnnc1C1=CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.726758413,0.2698205,2,,13/01/2021,,10/03/2021,6,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-4,ALP-POS-5bb456a5,Cn1nnnc1C1=CCN(C(=O)C[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.726758413,0.26982543,2,,13/01/2021,,,-1,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-5,ALP-POS-5bb456a5,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.591836543,0.27796155,2,,13/01/2021,,,-1,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-6,ALP-POS-5bb456a5,O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.591836543,0.27124324,2,,13/01/2021,,,-1,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-7,ALP-POS-5bb456a5,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"chiral pairs and racemates to be shipped. “MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.745793671,0,0,,13/01/2021,,11/02/2021,5,5,FALSE,893,12,467,188,188,MANUAL_POSSIBLY,68.74057592,27.41203717,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-8,ALP-POS-5bb456a5,O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.745793671,0,0,,13/01/2021,,24/02/2021,5,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-9,ALP-POS-5bb456a5,CCNC(=O)CN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,,FALSE,FALSE,3.360185144,0.3154505,2,,13/01/2021,,,-1,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5bb456a5-10,ALP-POS-5bb456a5,CCNC(=O)CN1CCN(C(=O)C[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,chiral pairs and racemates to be shipped.,,,,,,,,,,FALSE,FALSE,3.360185144,0.26898688,2,,13/01/2021,,,-1,5,FALSE,893,12,43,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-1,ALP-UNI-0676e700,Cc1nc2ncc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)c(=O)n2[nH]1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.691947644,0.24287337,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-2,ALP-UNI-0676e700,O=C(CCNC(=O)C1CCCO1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.675158963,0.27895036,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-3,ALP-UNI-0676e700,Cc1cc(NC(=O)C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)no1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.455950088,0.24090262,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-4,ALP-UNI-0676e700,Cc1noc(COCC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.512906917,0.23774022,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-5,ALP-UNI-0676e700,NC(=O)COc1cccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.291657808,0.2387805,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-6,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-c2nn[nH]n2)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.525210693,0.3291303,3,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-7,ALP-UNI-0676e700,NC(=O)NC1CCC(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.437312573,0.23953426,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-8,ALP-UNI-0676e700,O=C(CNC(=O)c1cccc(O)c1)NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,Ugi,FALSE,FALSE,3.312696545,0.23692444,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-9,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccn2nnnc2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.57102181,0.24488793,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-10,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc2nnnn2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.543425657,0.23789823,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-11,ALP-UNI-0676e700,NC(=O)Cc1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.258623512,0.2553107,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-12,ALP-UNI-0676e700,Cc1ccc(=O)n(CC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396262715,0.2520885,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-13,ALP-UNI-0676e700,NS(=O)(=O)c1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,,FALSE,FALSE,3.459768525,0.24109186,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-14,ALP-UNI-0676e700,N#Cc1cnn2cc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cnc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.644595581,0.24588883,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-15,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnn2cnnc2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.587430785,0.24344021,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-16,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1C[C@@H]2CC[C@H](C1)S2(=O)=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,,FALSE,FALSE,5.156620971,0.34724355,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-17,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-c2nn[nH]n2)nc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.519881138,0.3269649,3,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-18,ALP-UNI-0676e700,Cc1nnc2n1C[C@H](C(=O)NC[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)N(C)C2,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.035004909,0.2790605,2,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-20,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-n2cnnn2)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.547634175,0.3122939,3,,13/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-21,ALP-UNI-0676e700,NC(=O)COc1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.258623605,0.24118334,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-23,ALP-UNI-0676e700,Cn1cc(-c2cc(C(=O)NC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)no2)nn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.683652763,0.2399807,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-24,ALP-UNI-0676e700,O=C1C[C@H](C(F)(F)F)C(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,Ugi,FALSE,FALSE,4.215492792,0.3112442,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-25,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc2nccn2c(=O)[nH]1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.655797779,0.28668666,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-26,ALP-UNI-0676e700,Cn1cc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)[nH]c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.50528595,0.23737295,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-27,ALP-UNI-0676e700,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc2cncn2c(=O)[nH]1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.739885471,0.2675436,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-28,ALP-UNI-0676e700,Cn1cc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.485515673,0.23591353,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-29,ALP-UNI-0676e700,CS(=O)(=O)c1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,,FALSE,FALSE,3.431364679,0.23874865,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-0676e700-30,ALP-UNI-0676e700,CN1CCC(OCC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's ML docking to explore P1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.43718269,0.2357425,2,,14/01/2021,,,-1,5,FALSE,893,28,35,7,7,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-58704097-1,VLA-UNK-58704097,O=C(c1cncc2ccccc12)N1CCOc2ccc(Cl)cc2C1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Exploring flipped amide approach on isoquinoline. Compound available from Enamine REAL: PV-002932008184.,,,,,,,,,,FALSE,FALSE,2.184262255,0.054734148,0,,14/01/2021,,,-1,5,FALSE,146,1,106,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-e7614d05-1,DAR-DIA-e7614d05,O=C(Nc1cncc2ccccc12)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Trifluoromethyl analogue of EDG-MED-0e5afe9d-3. Targeting lipophilicity and metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396159174,0.7021572,,,14/01/2021,,,-1,5,FALSE,837,4,185,78,78,MANUAL_POSSIBLY,24.96578947,21.94952105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-e7614d05-2,DAR-DIA-e7614d05,O=C(Nc1cncc2ccccc12)[C@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Trifluoromethyl analogue of EDG-MED-0e5afe9d-3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396159174,0.7037119,,,14/01/2021,,,-1,5,FALSE,837,4,49,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-e7614d05-3,DAR-DIA-e7614d05,O=C(Nc1cncc2ccccc12)[C@@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Trifluoromethyl analogue of EDG-MED-0e5afe9d-3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396159174,0.70240486,,,14/01/2021,,,-1,5,FALSE,837,4,49,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5eca9d1d-1,PET-UNK-5eca9d1d,Cc1ccncc1-n1c(=O)[nH]cc(-c2cccc(Cl)c2)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Dihydrouracil mimics with 4-methylpyridin-3-yl at P1 in which chiral center has been eliminated. Designs have all been submitted previously with 4-isoquinolinyl and with 3-pyridinyl at P1. These 4-methylpyridin-3-yl analogs have been submitted in response to feedback from design team. The x10789 structure (TRY-UNI-2eddb1ff-7) has been used for modelling and the PDB file associated with the submission contains the protein and ligand from this crystal structure. The PDB file also contains energy minimized (MMFF94S) ligand and protein for the previously submitted dihydrouracil PET-UNK-eda34f30-1 and the three designs from the current submission,,,,,,,,,,FALSE,FALSE,2.416605243,0.08269749,1,,14/01/2021,,,-1,5,FALSE,620,3,651,90,90,MANUAL_POSSIBLY,13.20304854,13.39641534,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5eca9d1d-2,PET-UNK-5eca9d1d,Cc1ccncc1-n1c(=O)ccn(-c2cccc(Cl)c2)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Dihydrouracil mimics with 4-methylpyridin-3-yl at P1 in which chiral center has been eliminated. Designs have all been submitted previously with 4-isoquinolinyl and with 3-pyridinyl at P1. These 4-methylpyridin-3-yl analogs have been submitted in response to feedback from design team. The x10789 structure (TRY-UNI-2eddb1ff-7) has been used for modelling and the PDB file associated with the submission contains the protein and ligand from this crystal structure. The PDB file also contains energy minimized (MMFF94S) ligand and protein for the previously submitted dihydrouracil PET-UNK-eda34f30-1 and the three designs from the current submission,,,,,,,,,,FALSE,FALSE,2.382329313,0.15257,1,,14/01/2021,,,-1,5,FALSE,620,3,651,90,90,MANUAL_POSSIBLY,13.20304854,13.39641534,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5eca9d1d-3,PET-UNK-5eca9d1d,Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Dihydrouracil mimics with 4-methylpyridin-3-yl at P1 in which chiral center has been eliminated. Designs have all been submitted previously with 4-isoquinolinyl and with 3-pyridinyl at P1. These 4-methylpyridin-3-yl analogs have been submitted in response to feedback from design team. The x10789 structure (TRY-UNI-2eddb1ff-7) has been used for modelling and the PDB file associated with the submission contains the protein and ligand from this crystal structure. The PDB file also contains energy minimized (MMFF94S) ligand and protein for the previously submitted dihydrouracil PET-UNK-eda34f30-1 and the three designs from the current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.371160826,0.16732304,1,,14/01/2021,,,-1,5,FALSE,620,3,651,90,90,MANUAL_POSSIBLY,13.20304854,13.39641534,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-1,JOH-UNI-ea72002d,O=C1C=CC(=O)N1N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.543843767,0.28267294,2,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-2,JOH-UNI-ea72002d,O=C(Nc1cccc2ccnc(N3C(=O)C=CC3=O)c12)C1CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.285460534,0.3326182,2,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-3,JOH-UNI-ea72002d,O=C(C1CCOc2ccc(Cl)cc21)C(c1cncc2ccccc12)N1C(=O)C=CC1=O,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.716782571,0.6124266,4,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-4,JOH-UNI-ea72002d,O=C1C=CC(=O)N1C(F)(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.859667757,0.8992495,,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-5,JOH-UNI-ea72002d,C=CS(=O)(=O)NN(C(=O)C1(F)CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.776086881,0.36831063,3,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-6,JOH-UNI-ea72002d,C=CS(=O)(=O)NN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.513978371,0.23730804,2,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-7,JOH-UNI-ea72002d,O=C(C1CCOc2ccc(Cl)cc21)N(NS(=O)(=O)F)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.463763865,0.5427593,,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ea72002d-8,JOH-UNI-ea72002d,C=CS(=O)(=O)Nc1nccc2cccc(NC(=O)C3CCOc4ccc(Cl)cc43)c12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Another idea of a Cys warhead. Chemical (experimental( strategies are proving difficult. This might be sufficiently stable and readily synthesised,. Racemate exemplar shown. Might be applicable to other leads as well as (R)- and (S)- forms in potent ones. F might add some configurational stability and prevent racemization",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.260062715,0.28309655,2,,14/01/2021,,,-1,5,FALSE,251,8,384,50,50,MANUAL_POSSIBLY,10.55833333,10.941425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-1,ALP-POS-ced8ea4d,CN1C(=O)CCc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.39157388,0.19092725,1,,14/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-2,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CC2CCCC2C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.870581743,0.3506926,2,,14/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-3,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCc2cc(F)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.631583527,0.3189368,2,,14/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-4,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COc2ccccc2C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.611054579,0.32639903,2,,14/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-5,ALP-POS-ced8ea4d,CC(C)S(=O)(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,,FALSE,FALSE,3.303222022,0.1704967,1,,14/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-6,ALP-POS-ced8ea4d,COC1CC2(C1)CC(N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)C2,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,4.019415288,0.2847574,2,,14/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-7,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cocn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.138502345,0.2780145,2,,14/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-8,ALP-POS-ced8ea4d,Cn1ncc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.364675429,0.2833729,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-9,ALP-POS-ced8ea4d,CS(=O)(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.198451224,0.20913264,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-10,ALP-POS-ced8ea4d,Cn1cnc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.363284343,0.2795469,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-11,ALP-POS-ced8ea4d,CS(=O)(=O)Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.26854673,0.20019326,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-12,ALP-POS-ced8ea4d,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.182382744,0.18368013,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-13,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.173981136,0.27823985,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-14,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCOC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.56978586,0.325947,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-15,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cccc(Oc2cccnn2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.420364069,0.20339158,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-16,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(Cn2cccn2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.289756847,0.28346473,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-17,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(S(=O)(=O)C2CCCC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,,FALSE,FALSE,3.386960092,0.17951477,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-18,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2nc(C(F)(F)F)[nH]c2c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,,FALSE,FALSE,3.498968927,0.2805165,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-19,ALP-POS-ced8ea4d,COc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.078870142,0.19618438,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-20,ALP-POS-ced8ea4d,Cn1ccc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.329554077,0.2794604,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-21,ALP-POS-ced8ea4d,Cc1nc2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2o1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.358117269,0.2804107,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-22,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCCC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.182914933,0.28509885,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-23,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCc2ccccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.547860825,0.3345609,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-24,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2ncsc2c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.357228532,0.19987953,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-25,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCCS2(=O)=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.574576765,0.16766514,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-26,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2F)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.564061354,0.23541448,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-27,ALP-POS-ced8ea4d,Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.075580396,0.27797356,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-28,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccccc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.034163828,0.28152147,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-29,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1Cc2ccccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.578894171,0.31960335,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-30,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCC(=O)N2CC(F)F,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,,FALSE,FALSE,3.591250806,0.21313521,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-31,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.49497496,0.24550593,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-32,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC2CCOC2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.6066577,0.3234636,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-33,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COc2cc(F)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.727002938,0.31889728,2,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-34,ALP-POS-ced8ea4d,COCc1csc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.423643486,0.17946199,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-35,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cn(Cc2ccccc2)cn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.459701381,0.18569106,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-36,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2scnc2c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.374439961,0.2025578,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-37,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(F)(F)F)nc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.37671584,0.20342852,1,,15/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-38,ALP-POS-ced8ea4d,Cn1ncc2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.383794768,0.28082186,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-39,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC(F)F)nc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.428432817,0.20005922,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-40,ALP-POS-ced8ea4d,COc1ccccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.10448089,0.17711528,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-41,ALP-POS-ced8ea4d,Cc1ccccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.099084156,0.27768302,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-42,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COC(C2CC2)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.970651964,0.35492778,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-43,ALP-POS-ced8ea4d,CC1CC(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.849870594,0.35435024,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-44,ALP-POS-ced8ea4d,Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1OC(F)F,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.335437756,0.2787848,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-45,ALP-POS-ced8ea4d,CN1CCCC(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.542436582,0.3508343,3,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-46,ALP-POS-ced8ea4d,COc1c(C)cccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.22853093,0.27812615,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-47,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)CCOC2,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.388573092,0.27815214,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-48,ALP-POS-ced8ea4d,COc1cc(C)ccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.181542831,0.27756038,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-49,ALP-POS-ced8ea4d,CCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.299803524,0.1758163,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-50,ALP-POS-ced8ea4d,COc1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1S(=O)(=O)N(C)C,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,,FALSE,FALSE,3.396219057,0.1635857,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-51,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(OC(F)F)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.236576068,0.2783755,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-52,ALP-POS-ced8ea4d,COCc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.157194796,0.1814678,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-53,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc2c(c1)COCC2,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.388012836,0.27819657,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-54,ALP-POS-ced8ea4d,CC(c1ccccc1)N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.432580659,0.31826246,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-55,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)[C@H]1C[C@H](Oc2ccccc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.321314982,0.20972362,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-56,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCC2(CCO2)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.944752305,0.31093714,3,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-57,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COC2(CCCC2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,4.294941918,0.31937987,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-58,ALP-POS-ced8ea4d,Cc1ccccc1C(C)N(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.561256143,0.31841958,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-59,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cccc(C2COC2)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.358435601,0.2805812,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-60,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCC2OCCC2C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,4.106221072,0.37461856,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-61,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCC2(CCC2)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,4.157081622,0.32428205,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-62,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C2COC2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.31228003,0.28359842,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-63,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnc(C2CCC2)nc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.4662842,0.20579895,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-64,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cocn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.005849198,0.20556983,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-65,ALP-POS-ced8ea4d,Cc1nc2cc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2s1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.336396924,0.27760983,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-66,ALP-POS-ced8ea4d,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCOC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.566919212,0.31936848,2,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ced8ea4d-67,ALP-POS-ced8ea4d,CCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Amine Ugi library - now with oxazole,,,,,,,,,Ugi,FALSE,FALSE,3.112293316,0.17260996,1,,16/01/2021,,,-1,5,FALSE,893,67,38,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-1,ALP-UNI-3496895b,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCS(=O)(=O)N2CCCCC12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,,FALSE,FALSE,4.123008343,0.3221363,2,,16/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-2,ALP-UNI-3496895b,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2C1CCCN2CCO,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.045009067,0,0,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-4,ALP-UNI-3496895b,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCN(c2ccn[nH]2)C1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.015182525,0.3566874,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-7,ALP-UNI-3496895b,N#CCCN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.422639052,0.22964689,1,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-8,ALP-UNI-3496895b,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.346688369,0.27864173,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-11,ALP-UNI-3496895b,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.610298952,0.27094156,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-12,ALP-UNI-3496895b,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn(C2CCNC2=O)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.992862035,0.31285515,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-13,ALP-UNI-3496895b,Cn1nc2c(cc1=O)CN(C(=O)C[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.631395446,0.2844293,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-14,ALP-UNI-3496895b,Cc1cc(=O)n2[nH]c(NC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nc2n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702389127,0.316566,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-15,ALP-UNI-3496895b,NC(=O)[C@H]1CC2CC(NC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.379082441,0.37673023,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-3496895b-16,ALP-UNI-3496895b,NS(=O)(=O)c1ccc(CNC(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Kadi's list exploring P1'. Throwing in a few more options that use the carboxylic acid,,,,,,,,,,FALSE,FALSE,3.313947076,0.2664656,2,,17/01/2021,,,-1,5,FALSE,893,11,89,16,16,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ___-UNK-ef33fd27-1,___-UNK-ef33fd27,Clc1cccc(-c2cc(Cl)cc(N3CCCOCC(C4COC(C5CNC(C6CCCSC6C6C=CC=C6)COC5)C(C5CC5)C(C5CC5)C4C4CC4)C3)c2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Thought it looked cool.,,,,,,,,,,FALSE,FALSE,5.67784545,1,,,17/01/2021,,,-1,5,FALSE,1878,1,25,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-1,EDJ-MED-fcba3f31,O=C1NCCC[C@H]1OC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.802308937,0.2900162,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-2,EDJ-MED-fcba3f31,O=C(Nc1cncc2ccccc12)[C@]1(COCC2(CO)COC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614483388,0.2515987,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-3,EDJ-MED-fcba3f31,O=C(Nc1cncc2ccccc12)[C@]1(COCC2=NCCO2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.684193619,0.24567734,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-4,EDJ-MED-fcba3f31,O=C(Nc1cncc2ccccc12)[C@]1(COC[C@H](O)CF)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.749685078,0.2910002,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-5,EDJ-MED-fcba3f31,O=C(Nc1cncc2ccccc12)[C@]1(COC[C@@H](F)CO)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.785779979,0.30636495,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-6,EDJ-MED-fcba3f31,O=C1NCC[C@@H]1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.832114225,0.2903445,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-7,EDJ-MED-fcba3f31,O=C1NCC[C@@H]1OC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.822939063,0.29028895,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-8,EDJ-MED-fcba3f31,O=C1OCC[C@@H]1OC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.774130626,0.28354135,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-9,EDJ-MED-fcba3f31,O=C1CC[C@H](COC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.78582336,0.2879239,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-10,EDJ-MED-fcba3f31,O=C(Nc1cncc2ccccc12)[C@]1(COCc2n[nH]c(=O)[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.674047962,0.27185518,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-11,EDJ-MED-fcba3f31,O=C(Nc1cncc2ccccc12)[C@]1(COC[C@@H]2C[C@H](CO)CO2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.051906115,0.354797,2,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fcba3f31-12,EDJ-MED-fcba3f31,O=C(Nc1cncc2ccccc12)[C@]1(COCc2n[nH]c(=O)s2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"FEP Sprint 5 library 7 compounds with DG < -2, clogP <=4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.701539789,0.3351327,3,,17/01/2021,,,-1,5,FALSE,770,12,59,11,11,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40433386-4,EDJ-MED-40433386,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(CO)CCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.506852125,0.23682804,2,,17/01/2021,,,-1,5,FALSE,770,7,166,26,26,MANUAL_POSSIBLY,12.66238095,15.50847619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40433386-5,EDJ-MED-40433386,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1CCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.703356914,0.29644576,2,,17/01/2021,,,-1,5,FALSE,770,7,166,26,26,MANUAL_POSSIBLY,12.66238095,15.50847619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40433386-6,EDJ-MED-40433386,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]12CCO[C@H]1CCOC2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.291397958,0.3243179,2,,17/01/2021,,,-1,5,FALSE,770,7,166,26,26,MANUAL_POSSIBLY,12.66238095,15.50847619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40433386-7,EDJ-MED-40433386,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@]1(O)CCSC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.978384148,0,0,,17/01/2021,,,-1,5,FALSE,770,7,166,26,26,MANUAL_POSSIBLY,12.66238095,15.50847619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40433386-8,EDJ-MED-40433386,N#C[C@]1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.945059715,0.2858582,2,,17/01/2021,,,-1,5,FALSE,770,7,166,26,26,MANUAL_POSSIBLY,12.66238095,15.50847619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40433386-9,EDJ-MED-40433386,O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1CCc2ncnn2C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.921531502,0.28810042,2,,17/01/2021,,,-1,5,FALSE,770,7,166,26,26,MANUAL_POSSIBLY,12.66238095,15.50847619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40433386-10,EDJ-MED-40433386,NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sprint 5 library 2 reliable transformations with DDG < = -1. 25, clogP < 4. DDG option increased due to reduced number of compounds predicted potent in this library",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.479285851,0.2475002,2,,17/01/2021,,,-1,5,FALSE,770,7,166,26,26,MANUAL_POSSIBLY,12.66238095,15.50847619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-1,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnco1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.585834982,0,0,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-2,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncon1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.589961424,0.26672304,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-3,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1c1ncon1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.065063525,0.31119663,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-4,EDJ-MED-d203f206,NC(=O)[C@H]1C[C@H]2C[C@@H](NC(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)[C@H]2C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.379082441,0.38676712,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-5,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(CCO)c1ccncn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.628954509,0.2670827,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-6,EDJ-MED-d203f206,N#C[C@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@H]1CS(=O)(=O)C2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,,FALSE,FALSE,4.454124575,0.40607902,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-7,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1CC12CC(O)C2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.358035025,0.35602152,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-8,EDJ-MED-d203f206,NC(=O)C[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.698525299,0.3559457,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-9,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@](O)(CO)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.811007151,0.31273773,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-10,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC2(C1)[C@@H](O)C[C@H]2O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.727756715,0.40843028,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-11,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnnn1C1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.599486216,0.27734208,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-12,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1n[nH]c(CO)n1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.587605253,0.27150923,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-13,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1cnncn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.554548499,0.3153691,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-14,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.083989097,0.35600194,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-15,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H]1[C@@H](O)CO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.979470346,0.34133467,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-16,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H]1c1nnn[nH]1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.949487913,0.3114164,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-17,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nnnn1-c1cccnc1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.595252798,0.27094966,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-18,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1nccnn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.518945702,0.27695954,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-19,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1[C@H](CO)CCC[C@@H]1CO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.03168596,0.36751992,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-20,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ncncn1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.4798478,0.26697677,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-21,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](c2nnn[nH]2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.96458785,0.3559548,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-22,EDJ-MED-d203f206,NC(=O)[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.625256415,0.35597673,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-23,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1CCCNC1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,Ugi,FALSE,FALSE,3.703506021,0.31308016,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-24,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCO[C@H](Cn2ccnn2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.929456485,0.31213441,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-25,EDJ-MED-d203f206,N#C[C@@H]1CN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCO1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.904038085,0.24254984,1,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-26,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](O)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.610261542,0.31044602,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-27,EDJ-MED-d203f206,NC(=O)NC[C@@H]1CCCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.719351706,0.30720276,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-28,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCN(c2ncn[nH]2)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.642632151,0.26689833,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-29,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1CCNC1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,Ugi,FALSE,FALSE,3.723121825,0.35635653,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-30,EDJ-MED-d203f206,NC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.629790572,0.31075945,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-31,EDJ-MED-d203f206,NC(=O)CN(C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCOCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.572096624,0.31708872,2,,18/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-32,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(=O)N2CCOC[C@H]2C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.871347634,0.32543942,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-33,EDJ-MED-d203f206,NC(=O)[C@H]1C[C@@H](O)CN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.941910763,0.3363612,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-34,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N[C@@H]1C[C@H]1CO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.919558604,0.33697385,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-35,EDJ-MED-d203f206,O=C1NC(=O)[C@@H]2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC[C@H]12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.054181205,0.35428494,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-36,EDJ-MED-d203f206,N#C[C@@]1(C(N)=O)CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.011851869,0.35779512,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-37,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[S+]([O-])CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.925844446,0.28345895,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-38,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1CO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.770296577,0.30864736,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-39,EDJ-MED-d203f206,NC(=O)[C@]1(O)CCCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.919301539,0.3559114,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-40,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[C@@H](O)[C@H](CO)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.935919487,0.3851241,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-41,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H]1CO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.620131872,0.3553705,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-42,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](CO)[C@H]1CO,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.038047354,0.35050148,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d203f206-43,EDJ-MED-d203f206,O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H](O)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 9. DDG <= -2, clogP < 4.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.610261542,0.30793512,2,,19/01/2021,,,-1,5,FALSE,770,43,80,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-1,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc(CO)cc(CO)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.393288405,0.2845829,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-2,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc2n(n1)CCO2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.714927088,0.2810846,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-3,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1c[nH]n2ccnc12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.658104917,0.2811611,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-4,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nccn2ccnc12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.570136224,0.2803188,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-5,EDJ-MED-6864a934,N#CCn1nccc1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.589912488,0.28259188,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-6,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1CCCc2n[nH]nc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,4.015891154,0.32285145,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-7,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2n[nH]nc2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.591355125,0.28132206,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-8,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cccc2cnnn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.640375785,0.28344774,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-9,EDJ-MED-6864a934,N#CCn1ccc(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.545661003,0.28037235,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6864a934-10,EDJ-MED-6864a934,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1(O)CCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reliable final transformations from Sprint 5 Library 5. DDG <= -4, clogP < 4. Smaller set due to harder coupling chemistry. Many more to choose from",,,,,,,,,Ugi,FALSE,FALSE,3.870644176,0.3269366,2,,19/01/2021,,,-1,5,FALSE,770,10,150,24,24,MANUAL,4.893518519,13.32833704,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-1,EDG-MED-ba1ac7b9,NC(=O)C1CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.667696644,0.3565963,2,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-2,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1CO,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.663556629,0.35561955,3,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-3,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(CCO)C1CC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.423001531,0.27016425,2,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-4,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(N2CCC(O)C2)C1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.781504168,0.35682827,2,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-5,EDG-MED-ba1ac7b9,CCC(CO)N1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.750595742,0.31891486,2,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-6,EDG-MED-ba1ac7b9,CC(C)N(CC#N)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.523714933,0.24558072,1,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-7,EDG-MED-ba1ac7b9,CC1OCCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.847006507,0.31914613,2,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-8,EDG-MED-ba1ac7b9,N#CCN(C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.520988049,0.27429157,1,,19/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-9,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1nc[nH]n1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",0.437,6.359518563,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.056303026,0,0,20/01/2021,20/01/2021,25/01/2021,10/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-10,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1cc[nH]n1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",0.616,6.210419288,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.996427767,0,0,20/01/2021,20/01/2021,25/01/2021,17/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-11,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1cn[nH]c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",0.524,6.280668713,,P0642,P0642,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.869356249,0.35600868,2,20/01/2021,20/01/2021,25/01/2021,03/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-12,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC1c1nnn[nH]1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",7.98,5.097997109,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.949487913,0.3181188,2,20/01/2021,20/01/2021,25/01/2021,17/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-13,EDG-MED-ba1ac7b9,CN1C[C@@H]2C[C@H]1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",6.39,5.194499142,,P0772,P0772,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,4.662775224,0.32912648,1,20/01/2021,20/01/2021,25/01/2021,10/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-14,EDG-MED-ba1ac7b9,CN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1C#N,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.874223582,0.31872863,2,,20/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-15,EDG-MED-ba1ac7b9,CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",6.36,5.196542884,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.684715954,0.3124561,2,20/01/2021,20/01/2021,25/01/2021,03/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-16,EDG-MED-ba1ac7b9,Cn1cncc1CN(C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",6.1,5.214670165,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.611658516,0.2670457,2,20/01/2021,20/01/2021,25/01/2021,10/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-17,EDG-MED-ba1ac7b9,Cn1ccnc1CN(C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",5.05,5.296708622,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.559307351,0.2773835,2,20/01/2021,20/01/2021,25/01/2021,31/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-18,EDG-MED-ba1ac7b9,CC1Cn2nccc2CN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",2.21,5.655607726,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.052753765,0,0,20/01/2021,20/01/2021,25/01/2021,03/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-19,EDG-MED-ba1ac7b9,CC1c2nncn2CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",2.52,5.598599459,,P0904,P0904,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.971544131,0.3137059,2,20/01/2021,20/01/2021,25/01/2021,31/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-20,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOCC1CC(F)F,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",10.1,4.995678626,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.927415199,0.3133479,2,20/01/2021,20/01/2021,25/01/2021,03/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-21,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC1Cn1ccnc1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",0.62,6.207608311,,P0805,P0805,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.822910511,0,0,20/01/2021,20/01/2021,25/01/2021,17/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-22,EDG-MED-ba1ac7b9,NC(=O)C1Cc2[nH]cnc2CN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",9.28,5.032452024,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.057342958,0.30855572,2,20/01/2021,20/01/2021,25/01/2021,24/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-23,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1C[C@@H]2C[C@H]1CN2CC(F)F,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",3.78,5.4225082,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.842392145,0.42221847,3,20/01/2021,20/01/2021,25/01/2021,10/03/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-24,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(CC(F)(F)F)C1COC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.695615104,0.26543945,2,,20/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-25,EDG-MED-ba1ac7b9,CC1CN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCN1CCO,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.745035228,0.3128057,2,20/01/2021,20/01/2021,25/01/2021,07/04/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-26,EDG-MED-ba1ac7b9,C[C@H]1CN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)[C@H](C)CN1CCO,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.033298519,0.38557106,2,,20/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-27,EDG-MED-ba1ac7b9,CC1CN(CCO)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",14.5,4.838631998,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.726305039,0,0,20/01/2021,20/01/2021,25/01/2021,07/04/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-28,EDG-MED-ba1ac7b9,CN(CCO)C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",37.6,4.424812155,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.494384133,0.31595856,2,20/01/2021,20/01/2021,25/01/2021,07/04/2021,6,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-29,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(Cc1ccc(O)cn1)C1CC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.572272369,0.31543067,2,,20/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-30,EDG-MED-ba1ac7b9,CN1CCC(N(CCO)C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.52699119,0.2777932,2,,20/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-31,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCCOC2)CC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.754110736,0.3173112,2,,20/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ba1ac7b9-32,EDG-MED-ba1ac7b9,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOCC2)CC1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"“MedChem diversity pick” of low MW amines with diverse pharmacophores and shapes, to go as potential additions to Library 9. Diversity is based on MedChemica pharmacophore fingerprints",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.475939033,0.31615323,2,,20/01/2021,25/01/2021,,-1,5,FALSE,770,32,187,27,27,MANUAL_POSSIBLY,16.33,13.29783333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-1,ALF-EVA-0b412456,O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(Cl)cc12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.098600781,0.34982744,3,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-2,ALF-EVA-0b412456,COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.078060675,0.26679277,3,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-3,ALF-EVA-0b412456,Cc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.086971765,0.18316098,1,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-4,ALF-EVA-0b412456,CCc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.116566492,0.34929603,4,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-5,ALF-EVA-0b412456,NCc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.189851482,0.39793664,4,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-6,ALF-EVA-0b412456,CNc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194500075,0.38560212,3,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-7,ALF-EVA-0b412456,O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2cc(OCC3CC3)ccc12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.200306233,0.41959384,4,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0b412456-8,ALF-EVA-0b412456,O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(C3CNC3)cc12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-3b848b35-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.356606075,0.32857892,2,,20/01/2021,,,-1,5,FALSE,88,8,317,45,45,MANUAL_POSSIBLY,11.86695652,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-1,ALP-UNI-dbbfd3db,O=C(Cc1ccc(-n2cnnn2)cc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.413395713,0.280544,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-2,ALP-UNI-dbbfd3db,O=C(Cn1nc2n(c(=O)c1=O)CCC2)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.598410693,0.28283715,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-4,ALP-UNI-dbbfd3db,Cc1nc2n(n1)C[C@H](C(=O)N[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.943836295,0.32217774,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-5,ALP-UNI-dbbfd3db,NC(=O)c1ccc(OCC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.235694789,0.2803313,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-6,ALP-UNI-dbbfd3db,O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC(C(=O)N2CCCC2)O1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,4.059961688,0.36166018,2,,20/01/2021,02/03/2021,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-7,ALP-UNI-dbbfd3db,O=C(Cn1cnc(C(F)(F)F)n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.618708367,0.2807697,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-8,ALP-UNI-dbbfd3db,O=C(Cn1nnc(-c2ccccc2)n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.380137009,0.28006682,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-11,ALP-UNI-dbbfd3db,N#Cc1cn(CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)[nH]c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.569581345,0.28137034,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-12,ALP-UNI-dbbfd3db,Cc1c(O)c(=O)ccn1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.53702529,0.28426337,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-13,ALP-UNI-dbbfd3db,Cn1cc(C2=NOC(C(=O)N[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.944707075,0.32453245,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-14,ALP-UNI-dbbfd3db,N#Cc1ccc(C(=O)NCC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.311184594,0.28265125,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-15,ALP-UNI-dbbfd3db,CC(NC(=O)C1CCC1)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.564842648,0.32376528,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-16,ALP-UNI-dbbfd3db,Cn1ncc2c(=O)n(CC(=O)N[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cnc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.518459045,0.27964836,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-17,ALP-UNI-dbbfd3db,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.732281984,0.3007799,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbbfd3db-18,ALP-UNI-dbbfd3db,Cn1c(=O)ccn(CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Kadi's library, C0 amine",,,,,,,,,Ugi,FALSE,FALSE,3.497462213,0.28376108,2,,20/01/2021,,,-1,5,FALSE,893,15,26,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-719172df-1,ALF-EVA-719172df,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1nccn1C)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.241815069,0.25104412,2,,20/01/2021,,,-1,5,FALSE,88,7,318,45,45,MANUAL_POSSIBLY,12.12347826,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-719172df-2,ALF-EVA-719172df,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccncn1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.173658525,0.3345716,3,,20/01/2021,,,-1,5,FALSE,88,7,318,45,45,MANUAL_POSSIBLY,12.12347826,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-719172df-3,ALF-EVA-719172df,Cc1coc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C)n1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.354701872,0.18477014,1,,20/01/2021,,,-1,5,FALSE,88,7,318,45,45,MANUAL_POSSIBLY,12.12347826,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-719172df-4,ALF-EVA-719172df,CC(C)c1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccno1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.303959123,0.23472333,1,,20/01/2021,,,-1,5,FALSE,88,7,318,45,45,MANUAL_POSSIBLY,12.12347826,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-719172df-5,ALF-EVA-719172df,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ncc[nH]1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.246804099,0.21295401,1,,20/01/2021,,,-1,5,FALSE,88,7,318,45,45,MANUAL_POSSIBLY,12.12347826,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-719172df-6,ALF-EVA-719172df,CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,2.889676013,0.18162772,1,,20/01/2021,,,-1,5,FALSE,88,7,318,45,45,MANUAL_POSSIBLY,12.12347826,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-719172df-7,ALF-EVA-719172df,Cc1ncncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors removed. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.168640619,0.26458102,2,,20/01/2021,,,-1,5,FALSE,88,7,318,45,45,MANUAL_POSSIBLY,12.12347826,12.44516087,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-ced740bd-1,ALF-EVA-ced740bd,COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-f7918075-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.061699362,0.34365562,2,,20/01/2021,,,-1,5,FALSE,88,4,290,42,42,MANUAL_POSSIBLY,10.99732558,12.61551395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-ced740bd-2,ALF-EVA-ced740bd,COc1cc(Cl)c2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-f7918075-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.067595666,0.32690662,2,,20/01/2021,,,-1,5,FALSE,88,4,290,42,42,MANUAL_POSSIBLY,10.99732558,12.61551395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-ced740bd-3,ALF-EVA-ced740bd,O=C(Nc1cncc2ccc(F)cc12)C1COc2ccc(F)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-f7918075-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.888452263,0.158041,1,,20/01/2021,,,-1,5,FALSE,88,4,290,42,42,MANUAL_POSSIBLY,10.99732558,12.61551395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-ced740bd-4,ALF-EVA-ced740bd,O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-f7918075-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.752798068,0.15788883,1,,20/01/2021,,,-1,5,FALSE,88,4,290,42,42,MANUAL_POSSIBLY,10.99732558,12.61551395,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-46063d6e-1,ALF-EVA-46063d6e,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)nc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.233859886,0.3360263,3,,20/01/2021,,,-1,5,FALSE,88,7,319,45,45,MANUAL_POSSIBLY,12.12347826,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-46063d6e-2,ALF-EVA-46063d6e,Cc1cnncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.231041482,0.30452946,2,,20/01/2021,,,-1,5,FALSE,88,7,319,45,45,MANUAL_POSSIBLY,12.12347826,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-46063d6e-3,ALF-EVA-46063d6e,Cc1cc(F)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.180639204,0.28724492,2,,20/01/2021,,,-1,5,FALSE,88,7,319,45,45,MANUAL_POSSIBLY,12.12347826,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-46063d6e-4,ALF-EVA-46063d6e,Cc1ccncc1C(C(=O)NCCc1cc(F)cc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.173575125,0.2416773,1,,20/01/2021,,,-1,5,FALSE,88,7,319,45,45,MANUAL_POSSIBLY,12.12347826,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-46063d6e-5,ALF-EVA-46063d6e,Cc1ccncc1C(C(=O)NC(C)c1ccccc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.255329925,0.30671307,2,,20/01/2021,,,-1,5,FALSE,88,7,319,45,45,MANUAL_POSSIBLY,12.12347826,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-46063d6e-6,ALF-EVA-46063d6e,Cc1ccncc1C(C(=O)NCCc1ccc(Cl)c(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.146670397,0.26292714,1,,20/01/2021,,,-1,5,FALSE,88,7,319,45,45,MANUAL_POSSIBLY,12.12347826,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-46063d6e-7,ALF-EVA-46063d6e,Cc1cc(C)cc(CCNC(=O)C(c2cnccc2C)N(C(=O)c2ccco2)c2ccc(C(C)(C)C)cc2)c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-POS-02c6a514-44",,,,,,,,,Ugi,FALSE,FALSE,3.139121067,0.23192595,1,,20/01/2021,,,-1,5,FALSE,88,7,319,45,45,MANUAL_POSSIBLY,12.12347826,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-9db1e783-1,MAT-POS-9db1e783,O=C(Nc1cncc2ccccc12)[C@@]1(O)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds from synthesis where exact form was not registered.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.064579307,0.2521863,1,,20/01/2021,,20/01/2021,5,5,FALSE,862,3,63,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-9db1e783-2,MAT-POS-9db1e783,O=C(Nc1cncc2ccccc12)C1(CO)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds from synthesis where exact form was not registered.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.156536868,0.23223074,2,,20/01/2021,,20/01/2021,5,5,FALSE,862,3,63,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-9db1e783-3,MAT-POS-9db1e783,COC(=O)/C=C/C(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds from synthesis where exact form was not registered.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.34173937,0.13421774,0,,20/01/2021,,20/01/2021,5,5,FALSE,862,3,63,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-1,EDJ-MED-ee07cf00,Cn1c(=O)ccn(CC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)c1=O,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,11.3,4.946921557,,,,,,,Ugi,FALSE,FALSE,3.030385125,0.20647256,1,21/01/2021,21/01/2021,25/01/2021,17/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-2,EDJ-MED-ee07cf00,Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,,,,,,,,,Ugi,FALSE,FALSE,3.306380718,0.25216746,2,,21/01/2021,25/01/2021,,-1,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-3,EDJ-MED-ee07cf00,Cn1ncc2c(=O)n(CC(=O)NC(C(=O)Nc3cncc4ccccc34)c3cccc(Cl)c3)cnc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,23.8,4.623423043,,,,,,,Ugi,FALSE,FALSE,3.071601032,0.20523308,1,21/01/2021,21/01/2021,25/01/2021,17/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-4,EDJ-MED-ee07cf00,CC(NC(=O)C1CCC1)C(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,4.81,5.317854924,,,,,,,Ugi,FALSE,FALSE,3.050663031,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-5,EDJ-MED-ee07cf00,N#Cc1ccc(C(=O)NCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,18.7,4.728158393,,,,,,,Ugi,FALSE,FALSE,2.841760255,0.22311783,1,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-6,EDJ-MED-ee07cf00,Cn1cc(C2=NOC(C(=O)NC(C(=O)Nc3cncc4ccccc34)c3cccc(Cl)c3)C2)cn1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,7.19,5.14327111,,,,,,,Ugi,FALSE,FALSE,3.505989951,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-7,EDJ-MED-ee07cf00,Cc1c(O)c(=O)ccn1CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,,,,,,,,,Ugi,FALSE,FALSE,3.07365724,0.20376037,1,,21/01/2021,25/01/2021,,-1,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-8,EDJ-MED-ee07cf00,N#Cc1cn(CC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)c(=O)[nH]c1=O,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,21.2,4.673664139,,,,,,,Ugi,FALSE,FALSE,3.116773777,0.16190791,1,21/01/2021,21/01/2021,25/01/2021,17/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-9,EDJ-MED-ee07cf00,O=C(Cn1nnc(-c2ccccc2)n1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,18.3,4.73754891,,,,,,,Ugi,FALSE,FALSE,2.928084796,0.2326726,2,21/01/2021,21/01/2021,25/01/2021,17/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-10,EDJ-MED-ee07cf00,O=C(Cn1cnc(C(F)(F)F)n1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,13.6,4.866461092,,,,,,,Ugi,FALSE,FALSE,3.162998106,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-11,EDJ-MED-ee07cf00,O=C(NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)C1CCC(C(=O)N2CCCC2)O1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.3146237,2,,21/01/2021,25/01/2021,,-1,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-12,EDJ-MED-ee07cf00,NC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,3.03,5.518557371,,,,,,,Ugi,FALSE,FALSE,2.758398211,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-13,EDJ-MED-ee07cf00,Cc1nc2n(n1)C[C@H](C(=O)NC(C(=O)Nc1cncc3ccccc13)c1cccc(Cl)c1)CC2,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,,,,,,,,,Ugi,FALSE,FALSE,3.484219156,0,0,,21/01/2021,,,-1,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-14,EDJ-MED-ee07cf00,O=C(Cn1nc2n(c(=O)c1=O)CCC2)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,2.76,5.559090918,,,,,,,Ugi,FALSE,FALSE,3.158538746,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-15,EDJ-MED-ee07cf00,O=C(Cc1ccc(-n2cnnn2)cc1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,10.3,4.987162775,,,,,,,Ugi,FALSE,FALSE,2.966424136,0.20537335,1,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-16,EDJ-MED-ee07cf00,O=C(Cn1cc(Cl)c(=O)[nH]c1=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,9.33,5.030118356,,,,,,,Ugi,FALSE,FALSE,3.038685606,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-17,EDJ-MED-ee07cf00,O=C(Cn1ncn2nccc2c1=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,19.5,4.709965389,,,,,,,Ugi,FALSE,FALSE,3.203489639,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee07cf00-18,EDJ-MED-ee07cf00,O=C(CN1CCN(C2CC2)C1=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain analogue library analogues of ALP-UNI-dbbfd3db make to scope out substituents as hindered amine coupling difficult,2.35,5.628932138,,,,,,,Ugi,FALSE,FALSE,3.033055297,0,0,21/01/2021,21/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,18,127,17,17,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8c98ee63-1,EDJ-MED-8c98ee63,COCCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Test substrates for Library 2 reductive amination option,11.4,4.943095149,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.276436005,0.23203313,2,21/01/2021,21/01/2021,25/01/2021,17/02/2021,5,5,FALSE,770,2,58,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8c98ee63-2,EDJ-MED-8c98ee63,Cn1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1,Cl.CN1C=CC(CNCC2(CCOC=3C=CC(Cl)=CC32)C(=O)NC=4C=NC=C5C=CC=CC45)=N1,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Test substrates for Library 2 reductive amination option,0.803,6.095284455,,P0224,P0224,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.444591232,0.23537265,2,21/01/2021,21/01/2021,25/01/2021,11/02/2021,5,5,FALSE,770,2,58,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-1,ALF-EVA-650655fc,O=C1CC(Oc2cc(Cl)cc(N(CCC3CC3)C(=O)Nc3cncc4ccccc34)c2)N1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.335379268,0.32980162,3,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-2,ALF-EVA-650655fc,O=C1CC(Oc2cc(Cl)cc(N(CCC3CCC3)C(=O)Nc3cncc4ccccc34)c2)N1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.3462523,0.32979497,3,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-3,ALF-EVA-650655fc,O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCC3)C(=O)Nc3cncc4ccccc34)c2)N1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.345717444,0.33331853,3,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-4,ALF-EVA-650655fc,CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702501339,0.36958674,3,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-5,ALF-EVA-650655fc,CNCc1ccc2cncc(NC(=O)N(CCC3CCCCC3)c3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.531856398,0.27674228,2,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-6,ALF-EVA-650655fc,O=C1CC(Oc2cc(Cl)cc(N(CCC3CCOCC3)C(=O)Nc3cncc4ccccc34)c2)N1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.441773722,0.32817966,3,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-7,ALF-EVA-650655fc,O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCOC3)C(=O)Nc3cncc4ccccc34)c2)N1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.726493378,0.36911017,3,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-650655fc-8,ALF-EVA-650655fc,O=C1CC(Oc2cc(Cl)cc(N(CCC3CC(C(F)F)C3)C(=O)Nc3cncc4ccccc34)c2)N1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 12/01/20, irreversible inhibitors included. Compound used as starting point for further design in all cases was MAT-POS-53907a1c-3. First three molecules are the highest scoring designs (of all submitted by Evariste) by approx 5-fold",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.681097956,0.34528434,3,,21/01/2021,,,-1,5,FALSE,88,8,421,61,61,MANUAL_POSSIBLY,11.48688889,12.28177746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-97b36d61-1,VLA-UNK-97b36d61,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,,Vladimir Vinnikov,FALSE,FALSE,FALSE,FALSE,FALSE,Ambroxol.,,,,,,,,,,FALSE,FALSE,2.503676349,0,0,,21/01/2021,,,-1,5,FALSE,6,1,11,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-1,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.292577856,0.24588825,2,,21/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-2,DAR-DIA-ecdbc7dd,CN1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.26142263,0.24247037,2,,21/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-3,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCCC2)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206235495,0.2454602,2,,21/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-4,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCC2)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.214099861,0.2450166,2,,21/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-5,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCOCC2)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.258198998,0.24526107,2,,21/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-6,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.402279548,0.41428277,3,,21/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-7,DAR-DIA-ecdbc7dd,CN1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCNc3ccc(Cl)cc32)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.379381439,0.41248506,3,,21/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-8,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCCC2)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.330896509,0.41178292,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-9,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCC2)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.344697113,0.4117881,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-10,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCOCC2)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.378750308,0.41148254,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-11,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCCCC2)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.208372624,0.24495295,2,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-12,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CCCCC2)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.328923934,0.41133028,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-13,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CC2)CCOc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194057624,0.33195734,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-14,DAR-DIA-ecdbc7dd,O=C(Nc1cncc2ccccc12)C1(CN2CC2)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.329491812,0.42493963,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-15,DAR-DIA-ecdbc7dd,NCC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.332386714,0.3883717,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-16,DAR-DIA-ecdbc7dd,O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204258287,0.23802589,2,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-17,DAR-DIA-ecdbc7dd,O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21)C1CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.327518615,0.46054742,4,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-18,DAR-DIA-ecdbc7dd,CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.284602217,0.2459519,2,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-ecdbc7dd-19,DAR-DIA-ecdbc7dd,CC(=O)N1CCN(CC2(C(=O)Nc3cncc4ccccc34)CCNc3ccc(Cl)cc32)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,"Analogues of EDG-MED-971238d3-5 and EDJ-MED-92e193ae-1 targeting S1' designed using SeeSAR using X-ray structure of EDG-MED-971238d3-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396542719,0.41358748,3,,22/01/2021,,,-1,5,FALSE,837,19,137,15,15,DOCKING,11.54272727,16.92906364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-1,ALP-POS-88a7a97e,CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.195173121,0.27783644,2,,22/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-2,ALP-POS-88a7a97e,CCC(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.457706816,0.2201114,1,,22/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-3,ALP-POS-88a7a97e,COCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.195480593,0.19947001,1,,22/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-4,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2cccnc2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.195702672,0.2052678,1,,22/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-5,ALP-POS-88a7a97e,COC(=O)C(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.506790882,0.2114875,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-6,ALP-POS-88a7a97e,COC(=O)[C@@H]1CC[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.801651607,0.34568793,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-7,ALP-POS-88a7a97e,CC(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.183982445,0.17327881,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-8,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCc2ccncc2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.206833595,0.27804136,2,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-9,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCOCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.285480674,0.2005818,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-10,ALP-POS-88a7a97e,CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.274725244,0.18159357,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-11,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.216707288,0.19064716,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-12,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CC2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.158153724,0.2784265,2,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-13,ALP-POS-88a7a97e,CC(C)(C)OC(=O)NCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.343117103,0.1972708,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-14,ALP-POS-88a7a97e,CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.15807051,0.16974616,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-15,ALP-POS-88a7a97e,COC(=O)C1CC(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.367299103,0.18464974,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-16,ALP-POS-88a7a97e,CSCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.275443275,0.1690264,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-17,ALP-POS-88a7a97e,CCOC(=O)CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.224170195,0.16896528,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-18,ALP-POS-88a7a97e,CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.213554848,0.17600405,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-19,ALP-POS-88a7a97e,CC(C)(C)OC(=O)NCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.331867609,0.20004764,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-20,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,,FALSE,FALSE,3.310211566,0.2985313,2,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-21,ALP-POS-88a7a97e,COC(=O)/C(=C\N(C)C)NC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.590348884,0.2008695,1,,23/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-22,ALP-POS-88a7a97e,CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.232109334,0.20188887,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-23,ALP-POS-88a7a97e,COC(=O)[C@@H]1C[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,,FALSE,FALSE,4.030850036,0.35406575,2,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-24,ALP-POS-88a7a97e,COC(=O)[C@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,,FALSE,FALSE,4.030850036,0.3531603,2,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-25,ALP-POS-88a7a97e,CC(C)(C)OC(=O)N1CCC(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.657502901,0.22553122,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-26,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC2CCOC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.59156421,0.2482959,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-27,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC2CCCO2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.528527096,0.23996446,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-28,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.174097471,0.2793597,2,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-29,ALP-POS-88a7a97e,COC(CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1)OC,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.387839467,0.2796956,2,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-30,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCOC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.574719411,0.24404502,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-31,ALP-POS-88a7a97e,COCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.183540198,0.171049,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-32,ALP-POS-88a7a97e,CCOC(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.216556714,0.16889101,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-33,ALP-POS-88a7a97e,COC(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.21465415,0.17735106,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-34,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2COC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.314369429,0.2796548,2,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-35,ALP-POS-88a7a97e,CCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.145978658,0.16611016,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-36,ALP-POS-88a7a97e,COC(=O)C1(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CCCC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.482998092,0.17031208,1,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-37,ALP-POS-88a7a97e,COC(=O)[C@H]1C[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,,FALSE,FALSE,4.030850036,0.35316333,2,,24/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-38,ALP-POS-88a7a97e,CC(C)(C)OC(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.303553887,0.28101644,2,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-39,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CC(F)(F)C2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.451929499,0.19736648,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-40,ALP-POS-88a7a97e,COC(=O)[C@@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,,FALSE,FALSE,4.030850036,0.3522123,2,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-41,ALP-POS-88a7a97e,COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.262439818,0.1994651,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-42,ALP-POS-88a7a97e,Cc1ccc(S(=O)(=O)CNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.311929959,0.18687706,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-43,ALP-POS-88a7a97e,CC(C)(C)OC(=O)N1CC(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.415226078,0.18508926,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-44,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCC(=O)OCc2ccccc2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.20709718,0.28537363,2,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-45,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NC2CCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.171441736,0.27849883,2,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-46,ALP-POS-88a7a97e,CSCCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.286912851,0.17872402,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-47,ALP-POS-88a7a97e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.271552936,0.19083188,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-48,ALP-POS-88a7a97e,CCOC(=O)CCCNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.239471452,0.17134115,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-88a7a97e-49,ALP-POS-88a7a97e,CCOC(=O)c1ncoc1CNC(=O)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Ugi library, varying isocyanide",,,,,,,,,Ugi,FALSE,FALSE,3.615354609,0.17348295,1,,25/01/2021,,,-1,5,FALSE,893,49,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5c5a631c-1,VLA-UNK-5c5a631c,O=C(C1CCOc2ccc(Cl)cc21)N(CCC(O)S(=O)(=O)O)c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent binder variation based on previous successful benzopyran-isoquinoline compound MAT-POS-090737b9-1 (racemate of VLA-UCB-50c39ae8-7) and the feline coronavirus inhibitor GC373 and prodrug GC376. These are just 2-3 step syntheses on Manifold,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.664189634,0.3672285,2,,25/01/2021,,,-1,5,FALSE,31,3,249,30,30,MANUAL_POSSIBLY,18.08190476,15.91059524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5c5a631c-2,VLA-UNK-5c5a631c,O=CCCN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent binder variation based on previous successful benzopyran-isoquinoline compound MAT-POS-090737b9-1 (racemate of VLA-UCB-50c39ae8-7) and the feline coronavirus inhibitor GC373 and prodrug GC376. These are just 2-3 step syntheses on Manifold,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.220825145,0.2808432,2,,25/01/2021,,,-1,5,FALSE,31,3,249,30,30,MANUAL_POSSIBLY,18.08190476,15.91059524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5c5a631c-3,VLA-UNK-5c5a631c,O=CCC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent binder variation based on previous successful benzopyran-isoquinoline compound MAT-POS-090737b9-1 (racemate of VLA-UCB-50c39ae8-7) and the feline coronavirus inhibitor GC373 and prodrug GC376. These are just 2-3 step syntheses on Manifold,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.383737409,0.23728363,2,,25/01/2021,,,-1,5,FALSE,31,3,249,30,30,MANUAL_POSSIBLY,18.08190476,15.91059524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-1,ALP-UNI-8e43a71e,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCS(=O)(=O)N2CCCCC12,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Flattened ALP-UNI-3496895b.,,,,,,,,,,FALSE,FALSE,4.123008343,0.35903245,2,,25/01/2021,25/01/2021,,-1,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-2,ALP-UNI-8e43a71e,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2C1CCCN2CCO,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Flattened ALP-UNI-3496895b.,4.66,5.331614083,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.045009067,0,0,26/01/2021,26/01/2021,25/01/2021,24/03/2021,6,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-4,ALP-UNI-8e43a71e,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCN(c2ccn[nH]2)C1=O,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Flattened ALP-UNI-3496895b.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.015182525,0.356035,2,,26/01/2021,25/01/2021,,-1,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-7,ALP-UNI-8e43a71e,N#CCCN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Flattened ALP-UNI-3496895b.,21.3,4.671620397,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.422639052,0.22685562,1,26/01/2021,26/01/2021,25/01/2021,10/03/2021,6,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-8,ALP-UNI-8e43a71e,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Flattened ALP-UNI-3496895b.,9.98,5.000869459,,P0238,P0238,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.346688369,0.2692551,2,26/01/2021,26/01/2021,25/01/2021,17/02/2021,5,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-10,ALP-UNI-8e43a71e,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Flattened ALP-UNI-3496895b.,7.28,5.137868621,,,,,,,,FALSE,FALSE,3.622163708,0.2693815,2,26/01/2021,26/01/2021,25/01/2021,17/02/2021,5,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-11,ALP-UNI-8e43a71e,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Flattened ALP-UNI-3496895b.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.610298952,0.27094156,2,,26/01/2021,25/01/2021,,-1,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-12,ALP-UNI-8e43a71e,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccn(C2CCNC2=O)n1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Flattened ALP-UNI-3496895b.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.992862035,0.31148416,2,,26/01/2021,25/01/2021,,-1,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-13,ALP-UNI-8e43a71e,Cn1nc2c(cc1=O)CN(C(=O)CC1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Flattened ALP-UNI-3496895b.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.631395446,0.31796736,2,,26/01/2021,25/01/2021,,-1,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-14,ALP-UNI-8e43a71e,Cc1cc(=O)n2[nH]c(NC(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nc2n1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Flattened ALP-UNI-3496895b.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702389127,0.27949983,2,,26/01/2021,25/01/2021,,-1,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-15,ALP-UNI-8e43a71e,NC(=O)C1CC2CC(NC(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2C1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Flattened ALP-UNI-3496895b.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.379082441,0.42524698,2,,26/01/2021,25/01/2021,,-1,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8e43a71e-16,ALP-UNI-8e43a71e,NS(=O)(=O)c1ccc(CNC(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Flattened ALP-UNI-3496895b.,3.72,5.42945706,,,,,,,,FALSE,FALSE,3.313947076,0.27002952,2,26/01/2021,26/01/2021,25/01/2021,07/04/2021,6,5,FALSE,893,12,29,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-1,DAR-DIA-0f7b7cd9,O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,,FALSE,FALSE,2.278554562,0,0,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-2,DAR-DIA-0f7b7cd9,O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,,FALSE,FALSE,2.392418544,0.18022874,2,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-3,DAR-DIA-0f7b7cd9,O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1ccccc1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,,FALSE,FALSE,2.486832364,0.408533,,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-4,DAR-DIA-0f7b7cd9,O=c1sn(-c2cncc3ccccc23)c(=O)n1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,,FALSE,FALSE,2.594910852,0.40819103,,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-5,DAR-DIA-0f7b7cd9,O=C1CN(c2cncc3ccccc23)C(=O)N1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,,FALSE,FALSE,2.31919739,0.1335399,1,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-6,DAR-DIA-0f7b7cd9,O=c1sn(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,,FALSE,FALSE,2.653541834,0.54697675,,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-7,DAR-DIA-0f7b7cd9,O=C1CN(c2cncc3ccccc23)C(=O)N1c1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.347886985,0.08689991,1,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-8,DAR-DIA-0f7b7cd9,O=C1SN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.918440979,0.71479005,,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-9,DAR-DIA-0f7b7cd9,O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.705499559,0.28441268,2,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f7b7cd9-10,DAR-DIA-0f7b7cd9,O=C1CCN(c2cncc3ccccc23)C(=O)N1c1ccccc1Cl,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tideglusib - a reported promiscuous Mpro inhibitor (https://pubs. acs. org/doi/10. 1021/acsptsci. 0c00130) and analogues containing common features of current lead series Tideglusib docked using SeeSAR with VLA-UCB-29506327-1 and PET-UNK-c9c1e0d8-3 as reference models,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.343628159,0.18269922,1,,26/01/2021,,,-1,5,FALSE,837,10,265,36,36,DOCKING,21.37666667,15.65116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UCB-7ba4ac3a-1,WIL-UCB-7ba4ac3a,O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21,,Will Pitt,FALSE,FALSE,FALSE,FALSE,FALSE,"Modify MAT-POS-b3e365b9-1 to increase electron density of isoquinoline, lock perpendicular binding conformation, pick up interaction to His164.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.059293687,0.33049563,2,,26/01/2021,,,-1,5,FALSE,3,3,145,17,17,MANUAL_POSSIBLY,12.56190476,13.9320619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UCB-7ba4ac3a-2,WIL-UCB-7ba4ac3a,CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Will Pitt,FALSE,FALSE,FALSE,FALSE,FALSE,"Modify MAT-POS-b3e365b9-1 to increase electron density of isoquinoline, lock perpendicular binding conformation, pick up interaction to His164.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.965652384,0.15782101,1,,26/01/2021,,,-1,5,FALSE,3,3,145,17,17,MANUAL_POSSIBLY,12.56190476,13.9320619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UCB-7ba4ac3a-3,WIL-UCB-7ba4ac3a,O=S(=O)(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Will Pitt,FALSE,FALSE,FALSE,FALSE,FALSE,"Modify MAT-POS-b3e365b9-1 to increase electron density of isoquinoline, lock perpendicular binding conformation, pick up interaction to His164.",,,,,,,,,,FALSE,FALSE,3.040735076,0.1884223,1,,26/01/2021,,,-1,5,FALSE,3,3,145,17,17,MANUAL_POSSIBLY,12.56190476,13.9320619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-6ab2ec87-1,MAR-UCB-6ab2ec87,O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Transfer positive SAR from benzopyran scaffold into the benzofuran/indoline scaffold.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.840342959,0.25287822,1,,26/01/2021,,,-1,5,FALSE,120,7,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-6ab2ec87-2,MAR-UCB-6ab2ec87,C[C@H]1Nc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Transfer positive SAR from benzopyran scaffold into the benzofuran/indoline scaffold.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.225254876,0.3246341,2,,26/01/2021,,,-1,5,FALSE,120,7,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-6ab2ec87-3,MAR-UCB-6ab2ec87,CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Transfer positive SAR from benzopyran scaffold into the benzofuran/indoline scaffold.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.203335076,0.42132595,3,,26/01/2021,,,-1,5,FALSE,120,7,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-6ab2ec87-4,MAR-UCB-6ab2ec87,O=C(Nc1cncc2ccccc12)[C@@H]1COc2c(O)cc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Transfer positive SAR from benzopyran scaffold into the benzofuran/indoline scaffold.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.035606778,0.25673494,2,,26/01/2021,,,-1,5,FALSE,120,7,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-6ab2ec87-5,MAR-UCB-6ab2ec87,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Transfer positive SAR from benzopyran scaffold into the benzofuran/indoline scaffold.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.875380691,0.15689151,1,,26/01/2021,,,-1,5,FALSE,120,7,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-6ab2ec87-6,MAR-UCB-6ab2ec87,CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Transfer positive SAR from benzopyran scaffold into the benzofuran/indoline scaffold.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.858713132,0.25803897,1,,26/01/2021,,,-1,5,FALSE,120,7,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-6ab2ec87-7,MAR-UCB-6ab2ec87,CC(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Transfer positive SAR from benzopyran scaffold into the benzofuran/indoline scaffold.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.891052311,0.31955153,2,,26/01/2021,,,-1,5,FALSE,120,7,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-1,ERI-UCB-b3e6b0c2,NCc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.967079307,0.30025616,2,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-2,ERI-UCB-b3e6b0c2,NCc1ccc2cncc(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)c2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.061071615,0.3574741,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-3,ERI-UCB-b3e6b0c2,CN1C[C@@H](C(=O)Nc2cncc3ccc(CN)cc23)c2cc(Cl)ccc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.076355014,0.35827234,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-4,ERI-UCB-b3e6b0c2,CN1C[C@@H](C(=O)Nc2cncc3ccc(CN4CCNCC4)cc23)c2cc(Cl)ccc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.171003698,0.39460555,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-5,ERI-UCB-b3e6b0c2,O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CNc2ccc(Cl)cc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.150537768,0.3292702,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-6,ERI-UCB-b3e6b0c2,O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.073634971,0.3386763,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-7,ERI-UCB-b3e6b0c2,COCCOc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.943799504,0.25416866,2,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-8,ERI-UCB-b3e6b0c2,COCCOc1ccc2cncc(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)c2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.027348222,0.3498864,2,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-9,ERI-UCB-b3e6b0c2,COCCOc1ccc2cncc(NC(=O)[C@@H]3CN(C)c4ccc(Cl)cc43)c2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.047949827,0.34618074,2,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-10,ERI-UCB-b3e6b0c2,NCc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.952125461,0.27452964,2,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-11,ERI-UCB-b3e6b0c2,NCc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.046117769,0.36662596,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-12,ERI-UCB-b3e6b0c2,CN1C[C@@H](C(=O)Nc2cncc3cc(CN)ccc23)c2cc(Cl)ccc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.061805325,0.3669278,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-13,ERI-UCB-b3e6b0c2,CN1C[C@@H](C(=O)Nc2cncc3cc(CN4CCNCC4)ccc23)c2cc(Cl)ccc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.159040621,0.40906632,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-14,ERI-UCB-b3e6b0c2,O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.061400006,0.38585684,3,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-15,ERI-UCB-b3e6b0c2,COCCOc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.937462752,0.25714386,2,,26/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-16,ERI-UCB-b3e6b0c2,COCCOc1ccc2c(NC(=O)[C@@H]3CNc4ccc(Cl)cc43)cncc2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.02101147,0.34393263,2,,27/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-17,ERI-UCB-b3e6b0c2,COCCOc1ccc2c(NC(=O)[C@@H]3CN(C)c4ccc(Cl)cc43)cncc2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.041765768,0.34726503,2,,27/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-18,ERI-UCB-b3e6b0c2,O=C1N(c2cncc3cc(CN4CCNCC4)ccc23)CC[C@]12COc1ccc(Cl)cc12,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.792107,0.37071982,4,,27/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-b3e6b0c2-19,ERI-UCB-b3e6b0c2,COCCOc1ccc2c(N3CC[C@]4(COc5ccc(Cl)cc54)C3=O)cncc2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,Add solubilising groups to the isoquinoline benzofuran/indoline scaffold to increase solubility and maintain activity,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.691823411,0.3322797,3,,27/01/2021,,,-1,5,FALSE,117,19,119,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-1,JAG-UCB-f37eaa14,O=C1N(c2cncc3ccccc23)CC[C@]12COc1cc(F)c(Cl)cc12,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.706704554,0.2821843,2,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-2,JAG-UCB-f37eaa14,O=C1N(c2cncc3ccccc23)CC[C@]12CNc1ccc(Cl)cc12,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.632694048,0.42935,3,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-3,JAG-UCB-f37eaa14,O=C1N(c2cncc3ccccc23)CC[C@]12COc1ccc(Cl)cc12,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.54814526,0.31476542,3,,27/01/2021,30/03/2021,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-4,JAG-UCB-f37eaa14,O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCNC1CC1)c1ccc(Cl)cc12,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.719315999,0.5198251,4,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-5,JAG-UCB-f37eaa14,O=C1NCCN1CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc21,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.870651514,0.36577278,3,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-6,JAG-UCB-f37eaa14,O=C1C[C@@H](N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)N1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.17451673,0.47911385,5,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-7,JAG-UCB-f37eaa14,CC(C)[C@]1(O)C[C@@H](N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)C1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.001280438,0.50549483,4,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-8,JAG-UCB-f37eaa14,O=C1N(c2cncc3ccccc23)CC[C@]12CN(CCn1ccnc1)c1ccc(Cl)cc12,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.802550536,0.35781243,3,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-f37eaa14-9,JAG-UCB-f37eaa14,O=C1CC(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)C1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,Incorporate conformational constraint into benzofuran/indoline scaffold. Explore substitution off of the indoline N,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.817782679,0.38024354,3,,27/01/2021,,,-1,5,FALSE,148,9,117,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-4b5c0188-1,VLA-UNK-4b5c0188,O=C(C1CCOc2ccc(Cl)cc21)N(CC1CO1)c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Epoxide covalent warhead. Should be readily available to make from VLA-UCB-1dbca3b4-15 as intermediate in a single step synthesis. Reagents seem to be available,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.430351504,0.27668723,2,,27/01/2021,,,-1,5,FALSE,31,1,162,23,23,MANUAL_POSSIBLY,10.23167832,12.11768182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TIA-UNK-70c9651e-1,TIA-UNK-70c9651e,[O-][S+](Cc1ccco1)SCc1ccco1,,Tiago Mauro Tassano Nuñez,FALSE,FALSE,FALSE,FALSE,FALSE,No.,,,,,,,,,,FALSE,FALSE,3.949732344,1,,,27/01/2021,,,-1,5,FALSE,1,1,5,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-ba800595-1,ALP-UNI-ba800595,O=C(Nc1cncc2ccccc12)C1CCNc2c(Cl)cc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploring P2 pocket.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.093608153,0.31788996,2,,27/01/2021,,,-1,5,FALSE,893,3,22,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-ba800595-2,ALP-UNI-ba800595,O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Exploring P2 pocket. Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.043817769,0.282912,1,,27/01/2021,,,-1,5,FALSE,893,3,103,37,37,MANUAL_POSSIBLY,10.40157895,20.89577368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-9a7dc93f-1,VLA-UNK-9a7dc93f,O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Best combinations of benzene ring decorations based on 1 step reactions for open chain. These include open chain suggestions based on EDG-MED-0e5afe9d-3. Two cyclized versions proposed based on Manifold scan when achievable in two steps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.245560601,0.08487479,1,,27/01/2021,,,-1,5,FALSE,31,7,238,35,35,MANUAL_POSSIBLY,11.77889952,11.55717464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-9a7dc93f-2,VLA-UNK-9a7dc93f,N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(F)c1F,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Best combinations of benzene ring decorations based on 1 step reactions for open chain. These include open chain suggestions based on EDG-MED-0e5afe9d-3. Two cyclized versions proposed based on Manifold scan when achievable in two steps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.362029184,0.087497756,1,,27/01/2021,,,-1,5,FALSE,31,7,238,35,35,MANUAL_POSSIBLY,11.77889952,11.55717464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-9a7dc93f-3,VLA-UNK-9a7dc93f,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)c(F)c2N1,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Best combinations of benzene ring decorations based on 1 step reactions for open chain. These include open chain suggestions based on EDG-MED-0e5afe9d-3. Two cyclized versions proposed based on Manifold scan when achievable in two steps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.254221543,0.3191138,3,,27/01/2021,,,-1,5,FALSE,31,7,238,35,35,MANUAL_POSSIBLY,11.77889952,11.55717464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-9a7dc93f-4,VLA-UNK-9a7dc93f,N#Cc1cc2c(c(F)c1F)OCCC2C(=O)Nc1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Best combinations of benzene ring decorations based on 1 step reactions for open chain. These include open chain suggestions based on EDG-MED-0e5afe9d-3. Two cyclized versions proposed based on Manifold scan when achievable in two steps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.243664797,0.33275723,3,,27/01/2021,,,-1,5,FALSE,31,7,238,35,35,MANUAL_POSSIBLY,11.77889952,11.55717464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-9a7dc93f-5,VLA-UNK-9a7dc93f,COC(C(=O)Nc1cncc2ccccc12)c1cc(F)c(F)c(Cl)c1,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Best combinations of benzene ring decorations based on 1 step reactions for open chain. These include open chain suggestions based on EDG-MED-0e5afe9d-3. Two cyclized versions proposed based on Manifold scan when achievable in two steps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.910569252,0.2399138,2,,27/01/2021,,,-1,5,FALSE,31,7,238,35,35,MANUAL_POSSIBLY,11.77889952,11.55717464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-9a7dc93f-6,VLA-UNK-9a7dc93f,COC(C(=O)Nc1cncc2ccccc12)c1ccc(F)c(Cl)c1,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Best combinations of benzene ring decorations based on 1 step reactions for open chain. These include open chain suggestions based on EDG-MED-0e5afe9d-3. Two cyclized versions proposed based on Manifold scan when achievable in two steps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.664285422,0.23906653,1,,27/01/2021,,,-1,5,FALSE,31,7,238,35,35,MANUAL_POSSIBLY,11.77889952,11.55717464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-9a7dc93f-7,VLA-UNK-9a7dc93f,COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Best combinations of benzene ring decorations based on 1 step reactions for open chain. These include open chain suggestions based on EDG-MED-0e5afe9d-3. Two cyclized versions proposed based on Manifold scan when achievable in two steps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.566899487,0.15873602,1,,27/01/2021,,,-1,5,FALSE,31,7,238,35,35,MANUAL_POSSIBLY,11.77889952,11.55717464,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-db5e3064-1,VLA-UNK-db5e3064,O=C1COC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Trying to explore the gain in activity by added methoxy group EDG-MED-0e5afe9d-3 in an underexplored alternative cyclization strategies using syntheses that are readily achievable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.944523538,0.31600386,3,,27/01/2021,,,-1,5,FALSE,31,2,181,24,24,MANUAL_POSSIBLY,19.14407407,13.74792222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-db5e3064-2,VLA-UNK-db5e3064,O=C1OC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Trying to explore the gain in activity by added methoxy group EDG-MED-0e5afe9d-3 in an underexplored alternative cyclization strategies using syntheses that are readily achievable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.915101092,0.26586497,1,,27/01/2021,,,-1,5,FALSE,31,2,181,24,24,MANUAL_POSSIBLY,19.14407407,13.74792222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f49ebb87-1,VLA-UNK-f49ebb87,O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)O1,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,1 step synthesis reaction to design that alternatively combines two highly efficient designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.098717769,0.25338334,1,,27/01/2021,,,-1,5,FALSE,31,1,94,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-7c6e02c7-1,ALP-POS-7c6e02c7,CN(C)c1cnc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Expand around the ""benzotriazole"" series.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.709528099,0.19198585,2,,27/01/2021,,,-1,5,FALSE,893,3,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-7c6e02c7-2,ALP-POS-7c6e02c7,CNC(=O)Nc1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Expand around the ""benzotriazole"" series.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.561442314,0.20901816,2,,27/01/2021,,,-1,5,FALSE,893,3,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-7c6e02c7-3,ALP-POS-7c6e02c7,CN(C)c1ccc(N(Cc2ccc(F)c(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Expand around the ""benzotriazole"" series.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.577764447,0.13066061,1,,27/01/2021,,,-1,5,FALSE,893,3,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e8c7a26f-1,PET-UNK-e8c7a26f,C=CC(=O)N(C(=O)Cc1ccc(Cl)cc1)c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Two designs intended to map acrylamide SAR.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.47405232,0.13975488,1,,27/01/2021,,,-1,5,FALSE,620,2,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e8c7a26f-2,PET-UNK-e8c7a26f,C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Two designs intended to map acrylamide SAR.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.481358092,0.08990819,1,,27/01/2021,,,-1,5,FALSE,620,2,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-689df078-1,PET-UNK-689df078,O=C1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Like dihydrouracils (e. g. PET-UNK-abc197b8-1) these cyclic imide designs are intended to hybridize the 3-aminopyridine-like and quinolone series. While the carbonyl oxygens are likely to be weaker hydrogen bond acceptors than the corresponding oxygens in dihydrouracils, the potential for reaction with the catalytic cysteine is greater for the cyclic imides The first two designs are single enantiomers of racemic designs (VLA-UCB-1dbca3b4-10 VLA-UNK-db5e3064-1) that had been previously submitted. The pdb file associated with the submission contains the X10789 structure (protein/ligand) and energy-minimized protein/ligand structures for the 4 designs. Of the 4 designs, I would anticipate design #2 (racemate: VLA-UNK-db5e3064-1) to be the one with the greatest potential to react with the catalytic cysteine",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.781794692,0.24682452,1,,27/01/2021,,,-1,5,FALSE,620,4,816,114,114,MANUAL_POSSIBLY,15.34336585,13.97121285,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-689df078-2,PET-UNK-689df078,O=C1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Like dihydrouracils (e. g. PET-UNK-abc197b8-1) these cyclic imide designs are intended to hybridize the 3-aminopyridine-like and quinolone series. While the carbonyl oxygens are likely to be weaker hydrogen bond acceptors than the corresponding oxygens in dihydrouracils, the potential for reaction with the catalytic cysteine is greater for the cyclic imides The first two designs are single enantiomers of racemic designs (VLA-UCB-1dbca3b4-10 VLA-UNK-db5e3064-1) that had been previously submitted. The pdb file associated with the submission contains the X10789 structure (protein/ligand) and energy-minimized protein/ligand structures for the 4 designs. Of the 4 designs, I would anticipate design #2 (racemate: VLA-UNK-db5e3064-1) to be the one with the greatest potential to react with the catalytic cysteine",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.944523538,0.31600386,3,,27/01/2021,,,-1,5,FALSE,620,4,816,114,114,MANUAL_POSSIBLY,15.34336585,13.97121285,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-689df078-3,PET-UNK-689df078,O=C1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Like dihydrouracils (e. g. PET-UNK-abc197b8-1) these cyclic imide designs are intended to hybridize the 3-aminopyridine-like and quinolone series. While the carbonyl oxygens are likely to be weaker hydrogen bond acceptors than the corresponding oxygens in dihydrouracils, the potential for reaction with the catalytic cysteine is greater for the cyclic imides The first two designs are single enantiomers of racemic designs (VLA-UCB-1dbca3b4-10 VLA-UNK-db5e3064-1) that had been previously submitted. The pdb file associated with the submission contains the X10789 structure (protein/ligand) and energy-minimized protein/ligand structures for the 4 designs. Of the 4 designs, I would anticipate design #2 (racemate: VLA-UNK-db5e3064-1) to be the one with the greatest potential to react with the catalytic cysteine",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.935408153,0.25919816,1,,27/01/2021,,,-1,5,FALSE,620,4,816,114,114,MANUAL_POSSIBLY,15.34336585,13.97121285,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-689df078-4,PET-UNK-689df078,CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Like dihydrouracils (e. g. PET-UNK-abc197b8-1) these cyclic imide designs are intended to hybridize the 3-aminopyridine-like and quinolone series. While the carbonyl oxygens are likely to be weaker hydrogen bond acceptors than the corresponding oxygens in dihydrouracils, the potential for reaction with the catalytic cysteine is greater for the cyclic imides The first two designs are single enantiomers of racemic designs (VLA-UCB-1dbca3b4-10 VLA-UNK-db5e3064-1) that had been previously submitted. The pdb file associated with the submission contains the X10789 structure (protein/ligand) and energy-minimized protein/ligand structures for the 4 designs. Of the 4 designs, I would anticipate design #2 (racemate: VLA-UNK-db5e3064-1) to be the one with the greatest potential to react with the catalytic cysteine",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.907542332,0.25727254,1,,27/01/2021,,,-1,5,FALSE,620,4,816,114,114,MANUAL_POSSIBLY,15.34336585,13.97121285,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-2,ALP-POS-fe871b40,N#Cc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Combining P2 SAR trends.,0.242,6.616184634,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.242536253,0.33067673,3,28/01/2021,28/01/2021,25/01/2021,17/03/2021,6,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-3,ALP-POS-fe871b40,COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(C#N)cc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.493754654,0.408318,3,,28/01/2021,,,-1,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-4,ALP-POS-fe871b40,COC1(C(=O)Nc2cncc3ccccc23)CCNc2c(C#N)cc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.582264462,0.679476,,,28/01/2021,25/01/2021,,-1,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-6,ALP-POS-fe871b40,O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Combining P2 SAR trends. Potential beta-lactam replacement and pyridine seeking Bifurcated H-Bond (with Asn in the protein).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.067907963,0.32362902,3,,28/01/2021,28/02/2021,,-1,5,FALSE,893,17,261,104,104,MANUAL_POSSIBLY,35.25834951,23.15559126,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-7,ALP-POS-fe871b40,COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining P2 SAR trends. Combination of best S2 SAR - further additions constraining on logP. Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.463917791,0.43863308,3,,28/01/2021,,,-1,5,FALSE,893,17,905,363,363,MANUAL_POSSIBLY,130.3232578,35.99595156,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-8,ALP-POS-fe871b40,COC1(C(=O)Nc2cncc3ccccc23)CCNc2ncc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.494730099,0.41743845,3,,28/01/2021,,,-1,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-11,ALP-POS-fe871b40,COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Combining P2 SAR trends.,0.415,6.381951903,,P0626,P0626,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.352598064,0,0,28/01/2021,28/01/2021,25/01/2021,03/03/2021,6,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-12,ALP-POS-fe871b40,COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Combining P2 SAR trends. I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.437244817,0.43184307,3,,28/01/2021,25/01/2021,,-1,5,FALSE,893,17,401,162,162,MANUAL_POSSIBLY,57.7117284,26.87688519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-13,ALP-POS-fe871b40,N#Cc1cc(Cl)cc2c1NC(=O)CC2C(=O)Nc1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.184367294,0.31522444,3,,28/01/2021,,,-1,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-14,ALP-POS-fe871b40,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cnc2N1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.031263922,0.26947817,2,,28/01/2021,,,-1,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-15,ALP-POS-fe871b40,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2N1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining P2 SAR trends.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.950656261,0.24621537,2,,28/01/2021,,,-1,5,FALSE,893,17,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-fe871b40-16,ALP-POS-fe871b40,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Combining P2 SAR trends. Merger of two earlier compounds, sterically similiar amide, and one less similiar.",0.276,6.559090918,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.909720294,0.31663358,3,28/01/2021,28/01/2021,25/01/2021,07/04/2021,6,5,FALSE,893,17,227,88,88,MANUAL_POSSIBLY,29.92393258,22.59898989,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-37aac4bd-2,EDJ-MED-37aac4bd,COCC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Combination of best S2 SAR - further additions constraining on logP.,4.04,5.393618635,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.310440231,0.16444714,1,28/01/2021,28/01/2021,25/01/2021,17/02/2021,5,5,FALSE,770,4,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-37aac4bd-3,EDJ-MED-37aac4bd,COCC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Combination of best S2 SAR - further additions constraining on logP.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.395036769,0.33437583,2,,28/01/2021,,,-1,5,FALSE,770,4,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-37aac4bd-4,EDJ-MED-37aac4bd,COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Combination of best S2 SAR - further additions constraining on logP.,0.225,6.647817482,,P0602,P0602,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.379414647,0.3301245,2,28/01/2021,28/01/2021,25/01/2021,24/02/2021,5,5,FALSE,770,4,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-37aac4bd-6,EDJ-MED-37aac4bd,COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Combination of best S2 SAR - further additions constraining on logP.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.474504181,0.41011226,3,,28/01/2021,,,-1,5,FALSE,770,4,70,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-322e8f70-1,ROB-UNI-322e8f70,O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)N1,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,analogs of the cyclic amide.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.979071615,0.25360107,1,,28/01/2021,,,-1,5,FALSE,20,2,30,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-322e8f70-2,ROB-UNI-322e8f70,O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,analogs of the cyclic amide.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.220820918,0.3322012,2,,28/01/2021,,,-1,5,FALSE,20,2,30,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-b9c208fe-1,VLA-UNK-b9c208fe,N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,A couple more top results from Free-Wilson analysis,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.394919908,0.08718586,1,,28/01/2021,,,-1,5,FALSE,31,2,53,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-b9c208fe-2,VLA-UNK-b9c208fe,O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,A couple more top results from Free-Wilson analysis,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.223031844,0.08496018,1,,28/01/2021,,,-1,5,FALSE,31,2,53,8,8,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f704dc9-1,EDJ-MED-4f704dc9,COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"SAR combination best of S2. I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.397903758,0.43248007,3,,28/01/2021,25/01/2021,,-1,5,FALSE,770,3,407,164,164,MANUAL_POSSIBLY,58.47243902,26.88693659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f704dc9-2,EDJ-MED-4f704dc9,COCC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,SAR combination best of S2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.393945478,0.33835274,3,,28/01/2021,25/01/2021,,-1,5,FALSE,770,3,29,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-70ae9412-1,EDG-MED-70ae9412,O=C(Cn1ccnc1)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Racemates shipped from Enamine.,,,,P0154,P0154,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.396386261,0.2372677,2,,28/01/2021,,28/01/2021,5,5,FALSE,770,2,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-70ae9412-2,EDG-MED-70ae9412,CN(C)CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Racemates shipped from Enamine.,,,,P0151,P0151,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.29279702,0.23384522,2,,28/01/2021,,28/01/2021,5,5,FALSE,770,2,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-00143744-1,EDJ-MED-00143744,Cn1nnnc1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,High FEP scoring compounds on neutral dimer calculation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.540687866,0.24810606,2,,28/01/2021,,,-1,5,FALSE,770,2,57,8,8,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-00143744-2,EDJ-MED-00143744,CNS(=O)(=O)CCOC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,High FEP scoring compounds on neutral dimer calculation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.48752284,0.26345965,2,,28/01/2021,,,-1,5,FALSE,770,2,57,8,8,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-60df06f3-1,EDJ-MED-60df06f3,Cn1cnnc1COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,High scoring from FEP neutral dimer for library 7.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.537718155,0.24789456,2,,28/01/2021,,,-1,5,FALSE,770,1,52,9,9,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fb82b63d-1,MAT-POS-fb82b63d,O=C(Nc1cncc2ccccc12)C1NCCc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Amino acid buidling block is widely available, might be a promising benzopyran replacment.",1.13,5.946921557,,P0800,P0800,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.86206115,0.16193599,1,28/01/2021,28/01/2021,14/02/2021,17/03/2021,6,5,FALSE,862,4,92,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fb82b63d-2,MAT-POS-fb82b63d,CC1(C(=O)Nc2cncc3ccccc23)NCCc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Amino acid buidling block is widely available, might be a promising benzopyran replacment.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.112165846,0.26539618,2,,28/01/2021,,,-1,5,FALSE,862,4,92,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fb82b63d-3,MAT-POS-fb82b63d,CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Amino acid buidling block is widely available, might be a promising benzopyran replacment.",3,5.522878745,,P0776,P0776,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.869546615,0,0,28/01/2021,28/01/2021,14/02/2021,17/03/2021,6,5,FALSE,862,4,92,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fb82b63d-4,MAT-POS-fb82b63d,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1CC1CC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Amino acid buidling block is widely available, might be a promising benzopyran replacment.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.98441318,0.23111527,2,,28/01/2021,,,-1,5,FALSE,862,4,92,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c65c1026-1,VLA-UNK-c65c1026,O=C1N(c2cncc3ccccc23)CCCC12COc1ccc(Cl)cc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Explore the alternative 5,6 spiro compounds",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.529941299,0.31222332,3,,28/01/2021,,,-1,5,FALSE,31,6,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c65c1026-2,VLA-UNK-c65c1026,O=C1CCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Explore the alternative 5,6 spiro compounds",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568321453,0.32926258,3,,28/01/2021,,,-1,5,FALSE,31,6,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c65c1026-3,VLA-UNK-c65c1026,O=C1CCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Explore the alternative 5,6 spiro compounds",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.647450447,0.5473621,4,,28/01/2021,,,-1,5,FALSE,31,6,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c65c1026-4,VLA-UNK-c65c1026,O=C1NCC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Explore the alternative 5,6 spiro compounds",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.783180033,0.5111632,3,,28/01/2021,,,-1,5,FALSE,31,6,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c65c1026-5,VLA-UNK-c65c1026,O=C1CNC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Explore the alternative 5,6 spiro compounds",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.738412577,0.7169645,,,28/01/2021,,,-1,5,FALSE,31,6,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c65c1026-6,VLA-UNK-c65c1026,O=C1NCC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Explore the alternative 5,6 spiro compounds",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.688545121,0.37973252,3,,28/01/2021,,,-1,5,FALSE,31,6,45,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-3a43cd95-1,VLA-UNK-3a43cd95,O=C1N[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improve affinity by adding fluorine based on SAR analysis,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.673160994,0.2564515,2,,29/01/2021,,,-1,5,FALSE,31,4,59,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-3a43cd95-2,VLA-UNK-3a43cd95,O=C1N[C@]2(COc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improve affinity by adding fluorine based on SAR analysis,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.762586449,0.3395708,2,,29/01/2021,,,-1,5,FALSE,31,4,59,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-3a43cd95-3,VLA-UNK-3a43cd95,O=C1C[C@]2(CCOc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improve affinity by adding fluorine based on SAR analysis,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.67859561,0.36623195,3,,29/01/2021,,,-1,5,FALSE,31,4,59,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-3a43cd95-4,VLA-UNK-3a43cd95,O=C1C[C@]2(COc3cc(F)c(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improve affinity by adding fluorine based on SAR analysis,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.719933103,0.34311342,3,,29/01/2021,,,-1,5,FALSE,31,4,59,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-1,EDJ-MED-f893e2a1,O=C(Nc1cncc2ccccc12)C1(CNCc2ccn[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues. Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Lower priority as EDG-MED-971238d3-5 is less potent than MAT-POS-3b97339c-2 however reductive amination chemistry easier with this linker. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.469628316,0.23784123,2,,29/01/2021,,,-1,5,FALSE,770,11,823,347,347,MANUAL_POSSIBLY,120.0610429,34.53051718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-2,EDJ-MED-f893e2a1,N#C[C@]1(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCOC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.008821711,0.32265154,2,,29/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-3,EDJ-MED-f893e2a1,O=C(Nc1cncc2ccccc12)C1(CNCC2(CO)CCC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.517026869,0.25171712,2,,29/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-4,EDJ-MED-f893e2a1,O=C(Nc1cncc2ccccc12)C1(CNC[C@@]2(O)CCSC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.997460379,0.20390987,1,,30/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-5,EDJ-MED-f893e2a1,O=C(Nc1cncc2ccccc12)C1(CNCc2cnn3cnnc3c2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.646784999,0.23655006,2,,30/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-6,EDJ-MED-f893e2a1,O=C1CC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CN1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.825218552,0.27586377,2,,30/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-7,EDJ-MED-f893e2a1,O=C(Nc1cncc2ccccc12)C1(CNCc2c[nH]c(=O)o2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.707606136,0.2824819,2,,30/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-8,EDJ-MED-f893e2a1,CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.238590957,0.23493281,2,,30/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-9,EDJ-MED-f893e2a1,O=C(Nc1cncc2ccccc12)C1(CNC2CCOCC2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.354833389,0.23503157,2,,30/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f893e2a1-10,EDJ-MED-f893e2a1,CC(C)(C#N)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 reductive amination analogues of best scoring FEP neutral dimer compounds plus a couple of simple analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.593062277,0.2430037,2,,30/01/2021,,,-1,5,FALSE,770,11,119,18,18,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-424a8a89-1,EDJ-MED-424a8a89,COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 simple analogues for reductive amination. Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Lower priority as EDG-MED-971238d3-5 is less potent than MAT-POS-3b97339c-2 however reductive amination chemistry easier with this linker. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.266066759,0.23329283,2,,30/01/2021,,,-1,5,FALSE,770,3,691,291,291,MANUAL_POSSIBLY,98.77503704,31.76583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-424a8a89-2,EDJ-MED-424a8a89,CC(C)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Library 2 simple analogues for reductive amination.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.247562988,0.23399593,2,,31/01/2021,,,-1,5,FALSE,770,3,53,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-1,DAR-DIA-0f2f46c9,NS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.049923663,0.32609427,2,,31/01/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-2,DAR-DIA-0f2f46c9,NS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.049923663,0.32608765,2,,31/01/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-3,DAR-DIA-0f2f46c9,NS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.049923663,0.32608765,2,,31/01/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-4,DAR-DIA-0f2f46c9,CS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.949489973,0.32681665,2,,31/01/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-5,DAR-DIA-0f2f46c9,CS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.949489973,0.32681665,2,,31/01/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-6,DAR-DIA-0f2f46c9,CS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.949489973,0.32681665,2,,31/01/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-7,DAR-DIA-0f2f46c9,CNS(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.160099137,0.32614616,2,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-8,DAR-DIA-0f2f46c9,CNS(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.160099137,0.32614616,2,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-9,DAR-DIA-0f2f46c9,CNS(=O)(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.160099137,0.32614616,2,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-10,DAR-DIA-0f2f46c9,O=C(Nc1cncc2ccccc12)C1CCN(S(=O)(=O)O)c2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.066475952,0.7155919,,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-11,DAR-DIA-0f2f46c9,N[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.814371375,0.7697271,,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-12,DAR-DIA-0f2f46c9,C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.75087687,0.4579288,3,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-13,DAR-DIA-0f2f46c9,CN(C)S(=O)(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.094483697,0.32627368,2,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0f2f46c9-14,DAR-DIA-0f2f46c9,CN(C)S(=O)(=O)N1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Sulfonamide analogues of RAL-THA-4aa06b95-1 targeting S4 and maintaining/reducing logP. Model prepared using SeeSAR and preliminary structure of RAL-THA-4aa06b95-1 in immature crystal form,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.094483697,0.32626098,2,,01/02/2021,,,-1,5,FALSE,837,14,189,23,23,DOCKING,16.4552381,16.07240476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-da934517-1,JOH-ILL-da934517,C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - designed compounds from fragment.,,,,,,,,,,FALSE,FALSE,3.057384817,0.16400781,0,,02/02/2021,,,-1,5,FALSE,78,4,57,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-da934517-2,JOH-ILL-da934517,C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - designed compounds from fragment.,,,,,,,,,,FALSE,FALSE,2.612381079,0.2348525,1,,02/02/2021,,,-1,5,FALSE,78,4,57,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-da934517-3,JOH-ILL-da934517,CC(C)OCCCc1cccc(CN2CCOCC2)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - designed compounds from fragment.,,,,,,,,,,FALSE,FALSE,1.953086087,0.08921454,1,,02/02/2021,,,-1,5,FALSE,78,4,57,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-da934517-4,JOH-ILL-da934517,C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - designed compounds from fragment.,,,,,,,,,,FALSE,FALSE,2.773581765,0.16569033,1,,02/02/2021,,,-1,5,FALSE,78,4,57,8,8,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-b8b12274-1,JOH-ILL-b8b12274,C[C@H](CS[C@H]1CCO[C@@H]1C)c1cccc(Cl)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.719186185,0.22471517,1,,02/02/2021,,,-1,5,FALSE,78,2,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-b8b12274-2,JOH-ILL-b8b12274,C[C@H](O[C@H](C)C(F)(F)F)c1cccc(Cl)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.095585597,0.1931671,1,,02/02/2021,,,-1,5,FALSE,78,2,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-98f23d0b-1,JOH-ILL-98f23d0b,C[C@H](CN1CCC=C(F)C1)N(C)C1CCOCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.607252434,0.2031704,1,,02/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-98f23d0b-2,JOH-ILL-98f23d0b,C[C@H](CS[C@H]1CCO[C@@H]1C)CN1CCC=C(F)C1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,4.497979034,0.27418327,1,,03/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-98f23d0b-3,JOH-ILL-98f23d0b,C[C@H]1CO[C@H](CO)CN1CCN1CCC=C(F)C1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.926090104,0.24619475,1,,03/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-ILL-98f23d0b-4,JOH-ILL-98f23d0b,CC(C)SCCN1CCC=C(F)C1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.232674365,0.05377529,0,,03/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-65d2d0b5-1,JOH-IMS-65d2d0b5,C[C@H](CNC[C@H]1CCCO1)CN1CCC=C(F)C1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.643582725,0.23924696,1,,03/02/2021,,,-1,5,FALSE,78,1,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-d6628593-1,JOH-IMS-d6628593,CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.042655997,0.17897978,1,,03/02/2021,,,-1,5,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-d6628593-2,JOH-IMS-d6628593,CC(C)[C@@](C)(O)C(=O)Nc1cnccc1C1CC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.065623305,0.15530473,1,,03/02/2021,,,-1,5,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-d6628593-3,JOH-IMS-d6628593,CCc1ccncc1NC(=O)[C@](C)(O)C(C)C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.013498884,0.123540334,0,,03/02/2021,,,-1,5,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-d6628593-4,JOH-IMS-d6628593,CC(C)c1ccncc1NC(=O)[C@H](C)CNCCCO,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.811724321,0.20002253,1,,03/02/2021,,,-1,5,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-d6628593-5,JOH-IMS-d6628593,C[C@H](CNCCCO)C(=O)Nc1cnccc1OC(F)F,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.920158628,0.22857703,1,,04/02/2021,,,-1,5,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-4b4cc7e6-1,JOH-IMS-4b4cc7e6,NCc1cncnc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.361822043,0,0,,04/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-4b4cc7e6-2,JOH-IMS-4b4cc7e6,OCc1cncnc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.29676318,0,0,,04/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-4b4cc7e6-3,JOH-IMS-4b4cc7e6,NC(=O)Cc1cncnc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.341324861,0,0,,04/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-4b4cc7e6-4,JOH-IMS-4b4cc7e6,CC[C@H](c1cncnc1)[C@H](O)N(C)C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.790242809,0.45731348,3,,04/02/2021,,,-1,5,FALSE,78,4,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b9827f26-1,MIC-UNK-b9827f26,O=C(c1cncc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)C(=O)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Adding another chlorine like in ALP-POS-869ac754-1 or ALP-UNI-3735e77e-2. Substituent ortho- to amide can push aromatic ring and amide out of planarity and stabilize bound conformation,,,,,,,,,,FALSE,FALSE,2.256680208,0.088558674,1,,04/02/2021,,,-1,5,FALSE,287,5,186,25,25,MANUAL_POSSIBLY,10.95666667,13.8545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b9827f26-2,MIC-UNK-b9827f26,O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)cc(Cl)c2)C(=O)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Adding another chlorine like in ALP-POS-869ac754-1 or ALP-UNI-3735e77e-2. Substituent ortho- to amide can push aromatic ring and amide out of planarity and stabilize bound conformation,,,,,,,,,,FALSE,FALSE,2.328482405,0.1338215,1,,04/02/2021,,,-1,5,FALSE,287,5,186,25,25,MANUAL_POSSIBLY,10.95666667,13.8545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b9827f26-3,MIC-UNK-b9827f26,O=C(c1cncc2ccccc12)N1CCN(c2cc(Cl)ccc2Cl)C(=O)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Adding another chlorine like in ALP-POS-869ac754-1 or ALP-UNI-3735e77e-2. Substituent ortho- to amide can push aromatic ring and amide out of planarity and stabilize bound conformation,,,,,,,,,,FALSE,FALSE,2.294016272,0.13443647,1,,05/02/2021,,,-1,5,FALSE,287,5,186,25,25,MANUAL_POSSIBLY,10.95666667,13.8545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b9827f26-4,MIC-UNK-b9827f26,COc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Adding another chlorine like in ALP-POS-869ac754-1 or ALP-UNI-3735e77e-2. Substituent ortho- to amide can push aromatic ring and amide out of planarity and stabilize bound conformation,,,,,,,,,,FALSE,FALSE,2.26847216,0.13246869,1,,05/02/2021,,,-1,5,FALSE,287,5,186,25,25,MANUAL_POSSIBLY,10.95666667,13.8545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b9827f26-5,MIC-UNK-b9827f26,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cncc3ccccc23)CC1=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Adding another chlorine like in ALP-POS-869ac754-1 or ALP-UNI-3735e77e-2. Substituent ortho- to amide can push aromatic ring and amide out of planarity and stabilize bound conformation,,,,,,,,,,FALSE,FALSE,2.264396292,0.091232546,1,,05/02/2021,,,-1,5,FALSE,287,5,186,25,25,MANUAL_POSSIBLY,10.95666667,13.8545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-02d7a284-1,MIC-UNK-02d7a284,CC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to fill P1' pocket using ERI-UBC-d6de1f3c-2 scaffold.,,,,,,,,,,FALSE,FALSE,3.218762197,0.290376,3,,05/02/2021,,,-1,5,FALSE,287,3,63,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-02d7a284-2,MIC-UNK-02d7a284,CCC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to fill P1' pocket using ERI-UBC-d6de1f3c-2 scaffold.,,,,,,,,,,FALSE,FALSE,3.251236826,0.35073105,3,,05/02/2021,,,-1,5,FALSE,287,3,63,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-02d7a284-3,MIC-UNK-02d7a284,CC(=O)NCC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Attempt to fill P1' pocket using ERI-UBC-d6de1f3c-2 scaffold.,,,,,,,,,,FALSE,FALSE,2.991593138,0.3314757,2,,05/02/2021,,,-1,5,FALSE,287,3,63,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-25b9c114-1,MIC-UNK-25b9c114,CS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamide in ADA-UNI-f8e79267-2 in one conformation pushes out up to 3 water molecules, one of which is near catalytic cysteine. This is attempt to graft this residue to ERI-UCB-d6de1f3c-2. I don't expect this sulfonamide to fill P1' pocket.",,,,,,,,,,FALSE,FALSE,3.089578659,0.4129312,3,,05/02/2021,,,-1,5,FALSE,287,2,245,39,39,MANUAL_POSSIBLY,8.451133721,11.27997674,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-25b9c114-2,MIC-UNK-25b9c114,NS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamide in ADA-UNI-f8e79267-2 in one conformation pushes out up to 3 water molecules, one of which is near catalytic cysteine. This is attempt to graft this residue to ERI-UCB-d6de1f3c-2. I don't expect this sulfonamide to fill P1' pocket.",,,,,,,,,,FALSE,FALSE,3.155009429,0.41244298,3,,05/02/2021,,,-1,5,FALSE,287,2,245,39,39,MANUAL_POSSIBLY,8.451133721,11.27997674,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-0f64e2ac-1,PRA-UNK-0f64e2ac,CC1(C)CC[C@]2(O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)CC5C(C)(C)C[C@]43C)[C@@H]2C1,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Triterpenoid. Triterpenoid.,,,,,,,,,,FALSE,FALSE,4.896464211,1,,,06/02/2021,,,-1,5,FALSE,12,2,67,24,24,MANUAL_POSSIBLY,5.3324,20.6665,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-a00a7dba-1,PRA-UNK-a00a7dba,C=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(O)CC[C@@]2(C)[C@]2(C)CC(C)(C)C3C[C@@H](O)CC[C@]3(C)[C@@H]12,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Tripertenoid.,,,,,,,,,,FALSE,FALSE,5.183029009,1,,,06/02/2021,,,-1,5,FALSE,12,1,15,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-2c426785-1,PRA-UNK-2c426785,CC1(C)CC[C@]2(C(=O)O)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c5ccc(O)cc5)C[C@@H](O)[C@@]34C)[C@@H]2C1,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,1 -Hydroxyaleuritolic acid 3-p-hydroxybenzoate.,,,,,,,,,,FALSE,FALSE,5.05562767,1,,,06/02/2021,,,-1,5,FALSE,12,1,49,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-5c19590f-1,PRA-UNK-5c19590f,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Aescin.,,,,,,,,,,FALSE,FALSE,6.987740948,0,0,,06/02/2021,,,-1,5,FALSE,12,1,9,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-1,LON-WEI-9739a092,COc1cc(Cl)nc(Nc2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)n1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.531635942,0.13420749,1,,06/02/2021,01/02/2021,,-1,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-2,LON-WEI-9739a092,O=C(Cc1cc(Cl)cc(Nc2ccc(C(F)(F)F)cn2)c1)Nc1cncc2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.44822531,0.09862028,1,,06/02/2021,01/02/2021,10/03/2021,6,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-3,LON-WEI-9739a092,COc1cc(Br)ccc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.316108889,0.1061064,1,,06/02/2021,01/02/2021,,-1,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-4,LON-WEI-9739a092,CCN(Cc1ccc(F)cc1)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.353886826,0,0,,07/02/2021,01/02/2021,31/03/2021,6,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-5,LON-WEI-9739a092,Cc1ccc2nc(Nc3cc(Cl)cc(CC(=O)Nc4cncc5ccccc45)c3)sc2c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.399298715,0.12890884,1,,07/02/2021,01/02/2021,06/05/2021,6,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-6,LON-WEI-9739a092,O=C(Cc1cc(Cl)cc(N2CCN(C(=O)c3ccco3)CC2)c1)Nc1cncc2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,TRUE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,P0764,P0764,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.432772701,0.14255932,1,,07/02/2021,01/02/2021,10/03/2021,6,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-7,LON-WEI-9739a092,O=C(Cc1cc(Cl)cc(NCc2ccc(Br)cc2)c1)Nc1cncc2ccccc12,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.223518065,0.14173582,1,,07/02/2021,01/02/2021,07/04/2021,6,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-8,LON-WEI-9739a092,CN(Cc1cccc2ccccc12)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.388571302,0.14094889,1,,07/02/2021,01/02/2021,10/03/2021,6,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-9,LON-WEI-9739a092,CCS(=O)(=O)N1CCN(c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)CC1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.448383551,0.11563786,1,,07/02/2021,01/02/2021,17/03/2021,6,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-WEI-9739a092-10,LON-WEI-9739a092,COc1ncc(Br)cc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,Molecules for re-synthesis from the Weizmann's high throughput Chan Lam efforts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.519905605,0.11971013,1,,07/02/2021,01/02/2021,,-1,5,FALSE,491,10,81,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-3fc2bec4-1,NIR-THE-3fc2bec4,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,Putting it all together.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.437244817,0.43184307,3,,07/02/2021,,,-1,5,FALSE,491,1,26,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0e1753c1-1,JOH-UNI-0e1753c1,COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,More Mpro covalent inhibitors made @ Sussex by Dr Storm Hassell-Hart and sent to Antony Aimon @ Diamond today. Nice opportunity to compare a Gly vs a Leu-based piperazine as we have like-for-like comparisons here These are a little MCPP-like (albeit Bn vs Ph) so I hope they are devoid of CNS alerts! https://en. wikipedia. org/wiki/Meta-Chlorophenylpiperazine,,,,,,,,,,FALSE,FALSE,2.241530974,0.053229008,0,,08/02/2021,,03/03/2021,6,5,FALSE,251,4,417,57,57,MANUAL_POSSIBLY,16.43727273,12.91504545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0e1753c1-2,JOH-UNI-0e1753c1,O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,More Mpro covalent inhibitors made @ Sussex by Dr Storm Hassell-Hart and sent to Antony Aimon @ Diamond today. Nice opportunity to compare a Gly vs a Leu-based piperazine as we have like-for-like comparisons here These are a little MCPP-like (albeit Bn vs Ph) so I hope they are devoid of CNS alerts! https://en. wikipedia. org/wiki/Meta-Chlorophenylpiperazine,,,,,,,,,,FALSE,FALSE,2.063549363,0.08419976,1,,08/02/2021,,03/03/2021,6,5,FALSE,251,4,417,57,57,MANUAL_POSSIBLY,16.43727273,12.91504545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0e1753c1-4,JOH-UNI-0e1753c1,CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)[C@@H](CC(C)C)C1,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,More Mpro covalent inhibitors made @ Sussex by Dr Storm Hassell-Hart and sent to Antony Aimon @ Diamond today. Nice opportunity to compare a Gly vs a Leu-based piperazine as we have like-for-like comparisons here These are a little MCPP-like (albeit Bn vs Ph) so I hope they are devoid of CNS alerts! https://en. wikipedia. org/wiki/Meta-Chlorophenylpiperazine,,,,,,,,,,FALSE,FALSE,2.831383503,0.23365186,1,,08/02/2021,,03/03/2021,6,5,FALSE,251,4,417,57,57,MANUAL_POSSIBLY,16.43727273,12.91504545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-0e1753c1-5,JOH-UNI-0e1753c1,CC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1,,John Spencer,FALSE,TRUE,TRUE,TRUE,FALSE,More Mpro covalent inhibitors made @ Sussex by Dr Storm Hassell-Hart and sent to Antony Aimon @ Diamond today. Nice opportunity to compare a Gly vs a Leu-based piperazine as we have like-for-like comparisons here These are a little MCPP-like (albeit Bn vs Ph) so I hope they are devoid of CNS alerts! https://en. wikipedia. org/wiki/Meta-Chlorophenylpiperazine,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.760669808,0,0,,08/02/2021,,03/03/2021,6,5,FALSE,251,4,417,57,57,MANUAL_POSSIBLY,16.43727273,12.91504545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-78e1d523-1,MAT-POS-78e1d523,O=C(Nc1cncc2ccccc12)C1CCSc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Results from isolated side products and chiral separations at Enamine,,,,P0627,P0627,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.923902029,0.25206554,1,,08/02/2021,,03/03/2021,6,5,FALSE,862,2,71,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-78e1d523-2,MAT-POS-78e1d523,CNC(=O)C1(CC(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Results from isolated side products and chiral separations at Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.224178002,0,0,,08/02/2021,,11/02/2021,5,5,FALSE,862,2,71,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-a5257d84-1,VLA-UNK-a5257d84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2cc(F)c(Cl)cc21,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Putting it all together, furan ring instead of pyran for lower logP and reduce clearance",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.361690565,0.6451814,4,,08/02/2021,,,-1,5,FALSE,31,1,90,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-1,JOH-IMS-7e73aedd,COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.676009052,0.15980154,1,,09/02/2021,,,-1,5,FALSE,78,14,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-2,JOH-IMS-7e73aedd,CC[C@H](c1ccc2c(c1)OCO2)[C@H](O)N(C)C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.330967043,0.38494664,3,,09/02/2021,,,-1,5,FALSE,78,14,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-3,JOH-IMS-7e73aedd,C[C@H](CSC1CCCC1)N1CCCCCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.833218486,0.20566896,1,,09/02/2021,,,-1,5,FALSE,78,14,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-4,JOH-IMS-7e73aedd,c1ccc(CN2CCCCCC2)cc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,1.319782783,0,0,,09/02/2021,,,-1,5,FALSE,78,14,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-5,JOH-IMS-7e73aedd,C[C@@](CO)(NC1CC1)N1CCCCCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.326103223,0.29797214,2,,09/02/2021,,,-1,5,FALSE,78,14,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-6,JOH-IMS-7e73aedd,C1CCCN(C2CCNCC2)CC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.074578212,0,0,,09/02/2021,,,-1,5,FALSE,78,14,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-7,JOH-IMS-7e73aedd,C[C@@H](O)[C@H](c1ccc2c(c1)OCO2)N(C)C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment. docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.120591541,0.2078732,1,,09/02/2021,,,-1,5,FALSE,78,14,299,122,122,MANUAL_POSSIBLY,42.11198347,24.38413306,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-8,JOH-IMS-7e73aedd,C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment. docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.750718366,0.23243949,1,,09/02/2021,,,-1,5,FALSE,78,14,299,122,122,MANUAL_POSSIBLY,42.11198347,24.38413306,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-9,JOH-IMS-7e73aedd,CC(=O)Oc1ccc2c(c1)OCO2,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment. docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,1.863960748,0,0,,10/02/2021,,,-1,5,FALSE,78,14,299,122,122,MANUAL_POSSIBLY,42.11198347,24.38413306,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-7e73aedd-10,JOH-IMS-7e73aedd,C1CCCN(C2CCOCC2)CC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment. docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.005780578,0.08144163,0,,10/02/2021,,,-1,5,FALSE,78,14,299,122,122,MANUAL_POSSIBLY,42.11198347,24.38413306,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bea7b391-1,ALP-POS-bea7b391,O=C(NC1CCOc2ccc(Cl)cc21)c1cc(=O)[nH]c2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline -> quinolone, now we have the amine building block from the parallel chem effort",,,,,,,,,quinolones,FALSE,FALSE,2.642340846,0.123153366,0,,10/02/2021,,,-1,5,FALSE,893,3,95,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bea7b391-2,ALP-POS-bea7b391,COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4ccc(Cl)cc43)c12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline -> quinolone, now we have the amine building block from the parallel chem effort",,,,,,,,,quinolones,FALSE,FALSE,2.813410851,0.3009317,2,,10/02/2021,,,-1,5,FALSE,893,3,95,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bea7b391-3,ALP-POS-bea7b391,COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4cc(Cl)c(Cl)cc43)c12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline -> quinolone, now we have the amine building block from the parallel chem effort",,,,,,,,,quinolones,FALSE,FALSE,2.935082962,0.30310747,2,,10/02/2021,,,-1,5,FALSE,893,3,95,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-824b5c6a-1,PET-UNK-824b5c6a,CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Modeling suggests that the alkyl groups will make contact with a concave region of the protein molecular surface and a fragment (AAR-POS-d2a4d1df-1) has been observed (x0072) to bind in this region The x12207 crystal structure (EDJ-MED-e4b030d8-13) was used for modeling. The pdb file associated with this submission contains the x12207 protein, x12207 ligand (EDJ-MED-e4b030d8-13), x0072 ligand (AAR-POS-d2a4d1df-1) and modeled binding modes for the three designs",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.233582879,0.3262983,2,,10/02/2021,,,-1,5,FALSE,620,3,464,65,65,MANUAL_POSSIBLY,15.25260274,14.31525616,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-824b5c6a-2,PET-UNK-824b5c6a,CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Modeling suggests that the alkyl groups will make contact with a concave region of the protein molecular surface and a fragment (AAR-POS-d2a4d1df-1) has been observed (x0072) to bind in this region The x12207 crystal structure (EDJ-MED-e4b030d8-13) was used for modeling. The pdb file associated with this submission contains the x12207 protein, x12207 ligand (EDJ-MED-e4b030d8-13), x0072 ligand (AAR-POS-d2a4d1df-1) and modeled binding modes for the three designs",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.262449077,0.32603005,2,,10/02/2021,,,-1,5,FALSE,620,3,464,65,65,MANUAL_POSSIBLY,15.25260274,14.31525616,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-824b5c6a-3,PET-UNK-824b5c6a,O=C(Nc1cncc2ccccc12)[C@]1(OC2CC2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Modeling suggests that the alkyl groups will make contact with a concave region of the protein molecular surface and a fragment (AAR-POS-d2a4d1df-1) has been observed (x0072) to bind in this region The x12207 crystal structure (EDJ-MED-e4b030d8-13) was used for modeling. The pdb file associated with this submission contains the x12207 protein, x12207 ligand (EDJ-MED-e4b030d8-13), x0072 ligand (AAR-POS-d2a4d1df-1) and modeled binding modes for the three designs",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.322396086,0.32647258,2,,11/02/2021,,,-1,5,FALSE,620,3,464,65,65,MANUAL_POSSIBLY,15.25260274,14.31525616,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4880b143-1,PET-UNK-4880b143,CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,TRUE,FALSE,FALSE,FALSE,Merge PET-UNK-29afea89-2 (x12207) with AAR-POS-d2a4d1df-1 fragment (x0072) The x12207 crystal structure ( EDJ-MED-e4b030d8-13) was used for modeling. The pdb file associated with this submission contains (1) Protein from x12207 (2) Ligand from x12207 (3) DMSO molecule from x12207 (4) Fragment ( AAR-POS-d2a4d1df-1) from x0072 crystal structure with sulfonamide conformation set by rotation around S-N to be consistent with what is observed in CSD (5) Proposed binding mode for design (which is analogous to the sulfonamide DAR-DIA-6a508060-13),,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.416407299,0.32837337,2,,11/02/2021,28/02/2021,,-1,5,FALSE,620,1,546,74,74,MANUAL,18.07,16.05839048,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-1,ALP-POS-d0876c20,Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.313748312,0.33403754,3,,11/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-2,ALP-POS-d0876c20,Cc1cc(O)c(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c(=O)[nH]1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.494498372,0.2159911,1,,11/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-3,ALP-POS-d0876c20,Cn1cc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)ccc1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.384396155,0.17608362,1,,11/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-4,ALP-POS-d0876c20,COc1nc2ncc(C(C(=O)NCCc3cccc(F)c3)N(C(=O)c3cocn3)c3ccc(C(C)(C)C)cc3)cn2n1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.693717183,0.20265427,1,,11/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-5,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2ccnnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.380729906,0.21091965,1,,11/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-6,ALP-POS-d0876c20,Cn1c(N2CCOCC2)c(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.70275924,0.2312954,1,,11/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-7,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2ccc[nH]c2=O)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.388465781,0.18232363,1,,12/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-8,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cc3c([nH]c2=O)CCOC3)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.668344979,0.22067392,1,,12/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-9,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c[nH]c(=O)[nH]c2=O)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.448070679,0.17872734,1,,12/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-10,ALP-POS-d0876c20,CN(C)c1cnc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.531662832,0.17593434,1,,12/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-11,ALP-POS-d0876c20,Cn1cccc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.394317115,0.18800223,1,,12/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-12,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnc(N3CCOCC3)nc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.492516164,0.22822793,1,,12/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-13,ALP-POS-d0876c20,CN(CCO)c1ccc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.478193812,0.2447786,2,,12/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-14,ALP-POS-d0876c20,CN(C)c1ncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.470462832,0.17930493,1,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-15,ALP-POS-d0876c20,COc1nccnc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.467972371,0.18308353,1,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-16,ALP-POS-d0876c20,COc1ncnc(OC)c1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.507879258,0.17408435,1,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-17,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cncnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.339310125,0.21049933,1,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-18,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnc3ncnn3c2O)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.654629391,0.32269073,3,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-19,ALP-POS-d0876c20,COc1ncncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.438209434,0.19235566,1,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-20,ALP-POS-d0876c20,Cn1cc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c(=O)n(C)c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.496295051,0.18153313,1,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-21,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnccn2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,Ugi,FALSE,FALSE,3.345497378,0.22110227,1,,13/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-22,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c(N3CCOCC3)nc3ccccn3c2=O)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.677765251,0.19781679,1,,14/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-23,ALP-POS-d0876c20,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c[n+]([O-])c3ccccc3[n+]2[O-])cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.897598294,0.16986471,1,,14/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d0876c20-24,ALP-POS-d0876c20,CN1CCN(c2ncc(C(C(=O)NCCc3cccc(F)c3)N(C(=O)c3cocn3)c3ccc(C(C)(C)C)cc3)cn2)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Enumerating aldehyde variations for Ugi series,,,,,,,,,,FALSE,FALSE,3.50520995,0.24657027,2,,14/02/2021,,,-1,5,FALSE,893,24,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7a31b064-1,PET-UNK-7a31b064,CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-abc197b8-1 (R enantiomer of VLA-UCB-1dbca3b4-18) dihydrouracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-abc197b8-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-abc197b8-1 and/or the racemate VLA-UCB-1dbca3b4-18 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for dihydrouracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file as well as the 6 designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.986510315,0.249891,2,,14/02/2021,,,-1,5,FALSE,620,6,926,134,134,MANUAL_POSSIBLY,13.95495495,13.18172342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7a31b064-2,PET-UNK-7a31b064,CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-abc197b8-1 (R enantiomer of VLA-UCB-1dbca3b4-18) dihydrouracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-abc197b8-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-abc197b8-1 and/or the racemate VLA-UCB-1dbca3b4-18 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for dihydrouracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file as well as the 6 designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.003322539,0.24752225,2,,14/02/2021,,,-1,5,FALSE,620,6,926,134,134,MANUAL_POSSIBLY,13.95495495,13.18172342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7a31b064-3,PET-UNK-7a31b064,Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-abc197b8-1 (R enantiomer of VLA-UCB-1dbca3b4-18) dihydrouracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-abc197b8-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-abc197b8-1 and/or the racemate VLA-UCB-1dbca3b4-18 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for dihydrouracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file as well as the 6 designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.049560152,0.24458227,2,,14/02/2021,,,-1,5,FALSE,620,6,926,134,134,MANUAL_POSSIBLY,13.95495495,13.18172342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7a31b064-4,PET-UNK-7a31b064,CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-abc197b8-1 (R enantiomer of VLA-UCB-1dbca3b4-18) dihydrouracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-abc197b8-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-abc197b8-1 and/or the racemate VLA-UCB-1dbca3b4-18 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for dihydrouracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file as well as the 6 designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.056801547,0.24427336,2,,14/02/2021,,,-1,5,FALSE,620,6,926,134,134,MANUAL_POSSIBLY,13.95495495,13.18172342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7a31b064-5,PET-UNK-7a31b064,CN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-abc197b8-1 (R enantiomer of VLA-UCB-1dbca3b4-18) dihydrouracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-abc197b8-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-abc197b8-1 and/or the racemate VLA-UCB-1dbca3b4-18 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for dihydrouracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file as well as the 6 designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.915501366,0.2550109,2,,15/02/2021,,,-1,5,FALSE,620,6,926,134,134,MANUAL_POSSIBLY,13.95495495,13.18172342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7a31b064-6,PET-UNK-7a31b064,CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cccnc2)C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-abc197b8-1 (R enantiomer of VLA-UCB-1dbca3b4-18) dihydrouracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-abc197b8-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-abc197b8-1 and/or the racemate VLA-UCB-1dbca3b4-18 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for dihydrouracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file as well as the 6 designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.926624146,0.26049167,2,,15/02/2021,,,-1,5,FALSE,620,6,926,134,134,MANUAL_POSSIBLY,13.95495495,13.18172342,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94460c07-1,PET-UNK-94460c07,Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-e8933450-1 uracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-e8933450-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-e8933450-1 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for uracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file in addition to the 6 designs,,,,,,,,,,FALSE,FALSE,2.448242587,0.12858836,1,,15/02/2021,,,-1,5,FALSE,620,6,837,125,125,MANUAL_POSSIBLY,12.88888889,12.93990741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94460c07-2,PET-UNK-94460c07,CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-e8933450-1 uracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-e8933450-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-e8933450-1 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for uracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file in addition to the 6 designs,,,,,,,,,,FALSE,FALSE,2.477369918,0.16267681,2,,15/02/2021,,,-1,5,FALSE,620,6,837,125,125,MANUAL_POSSIBLY,12.88888889,12.93990741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94460c07-3,PET-UNK-94460c07,Cc1ccncc1-n1c(=O)c(-c2cccc(Cl)c2)cn(C)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-e8933450-1 uracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-e8933450-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-e8933450-1 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for uracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file in addition to the 6 designs,,,,,,,,,,FALSE,FALSE,2.441492898,0.12841967,1,,15/02/2021,,,-1,5,FALSE,620,6,837,125,125,MANUAL_POSSIBLY,12.88888889,12.93990741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94460c07-4,PET-UNK-94460c07,CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cnccc2C)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-e8933450-1 uracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-e8933450-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-e8933450-1 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for uracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file in addition to the 6 designs,,,,,,,,,,FALSE,FALSE,2.466012827,0.16183922,2,,15/02/2021,,,-1,5,FALSE,620,6,837,125,125,MANUAL_POSSIBLY,12.88888889,12.93990741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94460c07-5,PET-UNK-94460c07,Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-e8933450-1 uracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-e8933450-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-e8933450-1 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for uracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file in addition to the 6 designs,,,,,,,,,,FALSE,FALSE,2.308227824,0.12840092,1,,15/02/2021,,,-1,5,FALSE,620,6,837,125,125,MANUAL_POSSIBLY,12.88888889,12.93990741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94460c07-6,PET-UNK-94460c07,CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Structural variations of PET-UNK-e8933450-1 uracil with combinations of P1 heterocycle (3x) and N-alkyl group (2x). Models built by editing existing model for PET-UNK-e8933450-1 and energy-minimized using Szybki (MMFF94S) from OpenEye I'm assuming that PET-UNK-e8933450-1 will have been evaluated before the synthesis of any of these is attempted. I would anticipate that the potency advantage for isoquinoline over pyridine will less for uracils than for the parent series (e. g. ADA-UCB-6c2cb422-1) on account of the carbonyl groups that flank the P1 substituent. The x10789 crystal structure (ligand: TRY-UNI-2eddb1ff-7) was used for modeling and the protein in the pdb file is from the energy-minimized complex with the first designed ligand. The x10789 crystallographic ligand is included in the pdb file in addition to the 6 designs,,,,,,,,,,FALSE,FALSE,2.337124152,0.16205578,2,,15/02/2021,,,-1,5,FALSE,620,6,837,125,125,MANUAL_POSSIBLY,12.88888889,12.93990741,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-58b85da7-1,PRA-UNK-58b85da7,C/C=C(\C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Thapsigargin.,,,,,,,,,,FALSE,FALSE,5.129779696,0.21972246,0,,16/02/2021,,,-1,5,FALSE,12,1,15,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-c22cca29-1,PRA-UNK-c22cca29,CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Lactoferrin.,,,,,,,,,,FALSE,FALSE,9.306434821,1,,,16/02/2021,,,-1,5,FALSE,12,1,14,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-95a569ae-1,PRA-UNK-95a569ae,CC[C@H](C)[C@H](NC(=O)CCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Magainin.,,,,,,,,,,FALSE,FALSE,8.450779019,1,,,16/02/2021,,,-1,5,FALSE,12,1,11,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-b610212c-1,PRA-UNK-b610212c,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Ciclesonide.,,,,,,,,,,FALSE,FALSE,4.892733028,0.23025851,0,,16/02/2021,,,-1,5,FALSE,12,1,14,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-35958606-1,PRA-UNK-35958606,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Dermaseptin.,,,,,,,,,,FALSE,FALSE,9.538324169,1,0,,16/02/2021,,,-1,5,FALSE,12,1,14,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-fc9ceda2-1,MIK-ENA-fc9ceda2,COC1(CNc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Mikhail Shafeev,FALSE,FALSE,FALSE,FALSE,FALSE,"Replacement of potentially labile amide linker. Based on literature-known procedures, however some Research is needed to validate the synthesis",,,,,,,,,,FALSE,FALSE,3.22777201,0.16345653,1,,16/02/2021,,,-1,5,FALSE,1,1,144,19,19,DOCKING,15.35,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b97339c-1,MAT-POS-3b97339c,O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(O)CCSC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Alternate forms of compounds from Enamine shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.978384148,0,0,,16/02/2021,,11/02/2021,5,5,FALSE,862,3,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b97339c-2,MAT-POS-3b97339c,N[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Alternate forms of compounds from Enamine shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.131975461,0.2092002,1,,17/02/2021,,11/02/2021,5,5,FALSE,862,3,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3b97339c-3,MAT-POS-3b97339c,NS(=O)(=O)c1[nH]ncc1C(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Alternate forms of compounds from Enamine shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.63053562,0.23988858,2,,17/02/2021,,11/02/2021,5,5,FALSE,862,3,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAM-NON-00e80a91-1,SAM-NON-00e80a91,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O,,samuel none,FALSE,FALSE,FALSE,FALSE,FALSE,"it is the molecule cordycepin, naturally found in the cordyceps sinensis and cordyceps militaris fungus, it has an extremely similar pharmacological profile as remdesivir",,,,,,,,,,FALSE,FALSE,3.632271342,0,0,,17/02/2021,,,-1,5,FALSE,1,1,172,24,24,MANUAL_POSSIBLY,59.758,18.6789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-ba665ac8-1,VLA-UNK-ba665ac8,O=C1CN[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Based on top2 and top3 compounds in SPRINT5.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.724473516,0.36683667,2,,17/02/2021,,,-1,5,FALSE,31,2,46,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-ba665ac8-2,VLA-UNK-ba665ac8,CN1CC(=O)N(c2cncc3ccccc23)C(=O)[C@@]12CCOc1ccc(Cl)cc12,,Vladimiras Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Based on top2 and top3 compounds in SPRINT5.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.786433436,0.41052744,3,,17/02/2021,,,-1,5,FALSE,31,2,46,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-70dd90ef-1,VLA-UNK-70dd90ef,O=C1NC2(CNc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"5,5 system, preferred by Sprint 5. Two step synthesis products on Manifold. Racemic versions",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.756177785,0.32315278,2,,17/02/2021,,,-1,5,FALSE,146,4,94,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-70dd90ef-2,VLA-UNK-70dd90ef,O=C1NC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,TRUE,FALSE,FALSE,FALSE,"5,5 system, preferred by Sprint 5. Two step synthesis products on Manifold. Racemic versions",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.584208427,0.23623504,2,,17/02/2021,14/02/2021,,-1,5,FALSE,146,4,94,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-70dd90ef-3,VLA-UNK-70dd90ef,O=C1CC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"5,5 system, preferred by Sprint 5. Two step synthesis products on Manifold. Racemic versions",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568351884,0.31150085,2,,17/02/2021,,,-1,5,FALSE,146,4,94,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-70dd90ef-4,VLA-UNK-70dd90ef,O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,TRUE,FALSE,FALSE,FALSE,"5,5 system, preferred by Sprint 5. Two step synthesis products on Manifold. Racemic versions",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.607885477,0.25019595,2,,18/02/2021,14/02/2021,,-1,5,FALSE,146,4,94,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-e92af564-1,PRA-UNK-e92af564,Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Hypericin.,,,,,,,,,,FALSE,FALSE,3.2167868,0.05924401,0,,18/02/2021,,,-1,5,FALSE,12,1,12,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a9372f04-1,MAT-POS-a9372f04,O=C1Nc2ccc(Cl)cc2C12CCN(c1cncc3ccccc13)C2=O,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"another 5,5 spirocycle building on theme in VLA-UNK-70dd90ef.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.585753785,0.31615388,3,,18/02/2021,14/02/2021,,-1,5,FALSE,862,1,63,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-0c0a3b93-1,ALP-POS-0c0a3b93,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)N2CCOCC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi (hydrolysis-recoupling test rxn).,,,,,,,,,,FALSE,FALSE,3.008905491,0.2783097,2,,18/02/2021,,,-1,5,FALSE,893,1,39,4,4,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-d79e3d6a-1,STE-KUL-d79e3d6a,C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C1OC1C(=O)OCC)C(C)(C)C,,Steven Verhelst,FALSE,TRUE,TRUE,TRUE,FALSE,"We have designed and synthesized these compounds on solid support based on substrate specificity information. As they are covalent inhibitors and contain an alkyne clickable tag, they would enable tracking of the active protease. We would like to get some more insight into their binding mode by crystallography as well as about their potency",,,,,,,,,,FALSE,FALSE,4.303515837,0.46863782,3,,18/02/2021,,03/03/2021,6,5,FALSE,12,5,344,54,54,MANUAL_POSSIBLY,14.50636364,10.90540909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-d79e3d6a-2,STE-KUL-d79e3d6a,C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)/C=C/C(=O)OC)C(C)(C)C,,Steven Verhelst,FALSE,TRUE,TRUE,TRUE,FALSE,"We have designed and synthesized these compounds on solid support based on substrate specificity information. As they are covalent inhibitors and contain an alkyne clickable tag, they would enable tracking of the active protease. We would like to get some more insight into their binding mode by crystallography as well as about their potency",,,,,,,,,Ugi,FALSE,FALSE,3.901023089,0.37987673,3,,18/02/2021,,03/03/2021,6,5,FALSE,12,5,344,54,54,MANUAL_POSSIBLY,14.50636364,10.90540909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-d79e3d6a-3,STE-KUL-d79e3d6a,C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl)C(C)(C)C,,Steven Verhelst,FALSE,TRUE,TRUE,TRUE,FALSE,"We have designed and synthesized these compounds on solid support based on substrate specificity information. As they are covalent inhibitors and contain an alkyne clickable tag, they would enable tracking of the active protease. We would like to get some more insight into their binding mode by crystallography as well as about their potency",,,,,,,,,Ugi,FALSE,FALSE,3.812652354,0.37846813,3,,18/02/2021,,03/03/2021,6,5,FALSE,12,5,344,54,54,MANUAL_POSSIBLY,14.50636364,10.90540909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-d79e3d6a-4,STE-KUL-d79e3d6a,C#CCCCC(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)COC(=O)c1c(C)cccc1C)C(C)(C)C,,Steven Verhelst,FALSE,TRUE,TRUE,TRUE,FALSE,"We have designed and synthesized these compounds on solid support based on substrate specificity information. As they are covalent inhibitors and contain an alkyne clickable tag, they would enable tracking of the active protease. We would like to get some more insight into their binding mode by crystallography as well as about their potency",,,,,,,,,,FALSE,FALSE,4.199614047,0.5902813,4,,19/02/2021,,03/03/2021,6,5,FALSE,12,5,344,54,54,MANUAL_POSSIBLY,14.50636364,10.90540909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, STE-KUL-d79e3d6a-5,STE-KUL-d79e3d6a,C#CCCCC(=O)N[C@@H](CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)COC(=O)c1c(C)cccc1C)C(C)(C)C,,Steven Verhelst,FALSE,TRUE,TRUE,TRUE,FALSE,"We have designed and synthesized these compounds on solid support based on substrate specificity information. As they are covalent inhibitors and contain an alkyne clickable tag, they would enable tracking of the active protease. We would like to get some more insight into their binding mode by crystallography as well as about their potency",,,,,,,,,,FALSE,FALSE,4.283745275,0.58738434,4,,19/02/2021,,03/03/2021,6,5,FALSE,12,5,344,54,54,MANUAL_POSSIBLY,14.50636364,10.90540909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8758c41d-1,MIC-UNK-8758c41d,O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of two earlier compounds, sterically similiar amide, and one less similiar.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.205679842,0.31958932,3,,19/02/2021,,,-1,5,FALSE,287,2,84,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-8758c41d-2,MIC-UNK-8758c41d,O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Merger of two earlier compounds, sterically similiar amide, and one less similiar.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.018476219,0.31424147,3,,19/02/2021,,,-1,5,FALSE,287,2,84,12,12,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-946e547c-1,EDJ-MED-946e547c,COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCNc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Combining solubilising and metabolism reducing aspects of BEN-DND-c852c98b-5, PET-UNK-29afea89-2 and the cell potency enhancing aspects of PET-UNK-29afea89-2 and RAL-THA-05e671eb-10",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.607116077,0.49669483,5,,19/02/2021,,,-1,5,FALSE,770,1,184,19,19,MANUAL_POSSIBLY,16.12142857,16.8678,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-ca0b2813-1,PEI-IMP-ca0b2813,O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1,,Peihao Zhao,FALSE,FALSE,FALSE,FALSE,FALSE,Aromatic ring replacement of piperazine-chloroacetamide covalent hits,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.10541411,0.06113469,0,,19/02/2021,,,-1,5,FALSE,12,4,71,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-ca0b2813-2,PEI-IMP-ca0b2813,O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1,,Peihao Zhao,FALSE,FALSE,FALSE,FALSE,FALSE,Aromatic ring replacement of piperazine-chloroacetamide covalent hits,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.139517449,0.088041484,1,,19/02/2021,,,-1,5,FALSE,12,4,71,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-ca0b2813-3,PEI-IMP-ca0b2813,COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1,,Peihao Zhao,FALSE,FALSE,FALSE,FALSE,FALSE,Aromatic ring replacement of piperazine-chloroacetamide covalent hits,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,1.97136431,0.08488702,1,,19/02/2021,,,-1,5,FALSE,12,4,71,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-ca0b2813-4,PEI-IMP-ca0b2813,O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1,,Peihao Zhao,FALSE,FALSE,FALSE,FALSE,FALSE,Aromatic ring replacement of piperazine-chloroacetamide covalent hits,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.168730976,0.08703705,1,,20/02/2021,,,-1,5,FALSE,12,4,71,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LON-POS-586a7c45-1,LON-POS-586a7c45,C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cccnc1,,Nir London,TRUE,TRUE,TRUE,TRUE,FALSE,enantiopure compound shipped from Enamine.,,,,,,,,,Ugi,FALSE,FALSE,2.956457443,0,0,,20/02/2021,,17/02/2021,5,5,FALSE,491,1,44,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-2069301b-1,NIR-THE-2069301b,C=C(F)C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,modifying the electrophile of the lead covalent compound MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.45069971,0.20963724,1,,20/02/2021,,,-1,5,FALSE,491,1,78,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-af15c15d-1,NIR-THE-af15c15d,CC#CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,modifying the electrophile of the lead covalent compound MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.486291577,0.21093862,1,,20/02/2021,,,-1,5,FALSE,491,1,78,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-611831f5-1,ROB-UNI-611831f5,Nc1cc(Oc2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)c[nH]c1=O,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential beta-lactam replacement and pyridine seeking Bifurcated H-Bond (with Asn in the protein).,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.627076895,0.1658982,2,,20/02/2021,,,-1,5,FALSE,20,1,101,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-47736cde-1,NIR-THE-47736cde,C=CC(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,enantiopure versions of covalent compound.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.28129217,0.21082677,1,,20/02/2021,,,-1,5,FALSE,491,2,44,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-47736cde-2,NIR-THE-47736cde,C=CC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Nir London,TRUE,FALSE,FALSE,FALSE,FALSE,enantiopure versions of covalent compound.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.28129217,0.21093789,1,,20/02/2021,,,-1,5,FALSE,491,2,44,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bb7ffe78-1,PET-UNK-bb7ffe78,CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,Evaluate smaller and more flexible P4 substituents that can potentially exploit the S4 subsite without completely blocking access of solvent to the backbone carbonyl of E166. The CF3O substituent of the design 2 tends (analysis of CSD) to be twisted out of coplanarity with the benzene ring and is sufficiently electron-withdrawing to protect the benzene ring from CYP-catalyzed oxidation The PDB file contains (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Fragment AAR-POS-d2a4d1df-2 from x0104 (4) Designs 1-4 from PET-UNK-b87f07d0 submission (5) Designs 1-2 from PET-UNK-c5865d42 submission (6) Designs 1-3 from current submission. Binding modes for previous and current designs given in pdb file have been energy-minimized (MMFF94S) in with szybki (OpenEye). The binding modes for previous designs in this pdb file are revisions of the binding modes originally presented with those designs,1.8,5.744727495,,P0777,P0777,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.096231381,0,0,21/02/2021,21/02/2021,28/02/2021,17/03/2021,6,5,FALSE,620,3,927,136,136,MANUAL_POSSIBLY,17.88171329,14.57452517,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bb7ffe78-2,PET-UNK-bb7ffe78,O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,Evaluate smaller and more flexible P4 substituents that can potentially exploit the S4 subsite without completely blocking access of solvent to the backbone carbonyl of E166. The CF3O substituent of the design 2 tends (analysis of CSD) to be twisted out of coplanarity with the benzene ring and is sufficiently electron-withdrawing to protect the benzene ring from CYP-catalyzed oxidation The PDB file contains (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Fragment AAR-POS-d2a4d1df-2 from x0104 (4) Designs 1-4 from PET-UNK-b87f07d0 submission (5) Designs 1-2 from PET-UNK-c5865d42 submission (6) Designs 1-3 from current submission. Binding modes for previous and current designs given in pdb file have been energy-minimized (MMFF94S) in with szybki (OpenEye). The binding modes for previous designs in this pdb file are revisions of the binding modes originally presented with those designs,1.55,5.809668302,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.278194927,0.08495785,1,21/02/2021,21/02/2021,28/02/2021,14/04/2021,6,5,FALSE,620,3,927,136,136,MANUAL_POSSIBLY,17.88171329,14.57452517,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bb7ffe78-3,PET-UNK-bb7ffe78,CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,Evaluate smaller and more flexible P4 substituents that can potentially exploit the S4 subsite without completely blocking access of solvent to the backbone carbonyl of E166. The CF3O substituent of the design 2 tends (analysis of CSD) to be twisted out of coplanarity with the benzene ring and is sufficiently electron-withdrawing to protect the benzene ring from CYP-catalyzed oxidation The PDB file contains (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Fragment AAR-POS-d2a4d1df-2 from x0104 (4) Designs 1-4 from PET-UNK-b87f07d0 submission (5) Designs 1-2 from PET-UNK-c5865d42 submission (6) Designs 1-3 from current submission. Binding modes for previous and current designs given in pdb file have been energy-minimized (MMFF94S) in with szybki (OpenEye). The binding modes for previous designs in this pdb file are revisions of the binding modes originally presented with those designs,2.65,5.576754126,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.121129125,0,0,21/02/2021,21/02/2021,28/02/2021,17/03/2021,6,5,FALSE,620,3,927,136,136,MANUAL_POSSIBLY,17.88171329,14.57452517,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-1,MIC-UNK-d854bf4c,CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.686626699,0.2829135,2,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-2,MIC-UNK-d854bf4c,CC(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1ccc(Cl)c(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.732458501,0.2824997,2,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-3,MIC-UNK-d854bf4c,CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.65749949,0.31933382,3,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-4,MIC-UNK-d854bf4c,CC(=O)N1CCC2(CC1)CCN(c1cncc3ccccc13)C(=O)C2c1ccc(Cl)c(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.704365682,0.32023793,3,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-5,MIC-UNK-d854bf4c,CS(=O)(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1cccc(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.769325788,0.2811016,2,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-6,MIC-UNK-d854bf4c,CS(=O)(=O)N1CCC2(CC1)CN(c1cncc3ccccc13)C(=O)C2c1ccc(Cl)c(Cl)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.813953887,0.28099993,2,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-7,MIC-UNK-d854bf4c,CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2cccc(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.740056353,0.31552017,3,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d854bf4c-8,MIC-UNK-d854bf4c,CS(=O)(=O)N1CCC2(CCN(c3cncc4ccccc34)C(=O)C2c2ccc(Cl)c(Cl)c2)CC1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,Grafting acetylpiperazine on PET-UNK-c9c1e0d8-4 and -3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.78574733,0.31497887,3,,21/02/2021,,,-1,5,FALSE,287,8,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-1,DAR-DIA-0587064e,O=C(Cc1cc(Cl)cc(OCCC(F)(F)F)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.372845519,0.1359922,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-2,DAR-DIA-0587064e,CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.128760852,0.1436222,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-3,DAR-DIA-0587064e,O=C(Cc1cc(Cl)cc(OCC2CC2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.222251028,0.1360608,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-4,DAR-DIA-0587064e,COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.180852874,0.14023966,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-5,DAR-DIA-0587064e,O=C(Cc1cc(Cl)cc(OCc2ccccc2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.075429989,0.13742542,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-6,DAR-DIA-0587064e,O=C(Cc1cc(Cl)cc(OCCc2ccccc2)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.137653229,0.13733184,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-7,DAR-DIA-0587064e,O=C(Cc1cc(Cl)cc(OCc2ccccc2Cl)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.186388091,0.13708152,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-8,DAR-DIA-0587064e,O=C(Cc1cc(Cl)cc(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.286554352,0.13653032,1,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-9,DAR-DIA-0587064e,O=C(Cc1cc(Cl)c(F)c(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.423350922,0.19185928,2,,22/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-10,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(F)(F)F)cc(Cl)cc21,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039. Lipophilic P4 substituents.,3.14,5.503070352,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206452404,0,0,23/02/2021,23/02/2021,07/03/2021,07/04/2021,6,5,FALSE,837,31,299,116,116,MANUAL_POSSIBLY,38.68571429,24.13580714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-11,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCC(F)(F)F)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.330554851,0.40274397,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-12,DAR-DIA-0587064e,CCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039. Lipophilic P4 substituents.,5.63,5.249491605,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.005308906,0,0,23/02/2021,23/02/2021,07/03/2021,07/04/2021,6,5,FALSE,837,31,299,116,116,MANUAL_POSSIBLY,38.68571429,24.13580714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-13,DAR-DIA-0587064e,CCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.140136257,0.37442562,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-14,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCNc2c(OCC3CC3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.209041069,0.42268428,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-15,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCC3CC3)cc(Cl)cc21,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039. Lipophilic P4 substituents.,2.49,5.603800653,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.079028981,0,0,23/02/2021,23/02/2021,07/03/2021,07/04/2021,6,5,FALSE,837,31,299,116,116,MANUAL_POSSIBLY,38.68571429,24.13580714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-16,DAR-DIA-0587064e,COCCOc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.172579531,0.3785887,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-17,DAR-DIA-0587064e,COCCOc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.042567443,0.15506747,1,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-18,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.034542391,0.43226784,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-19,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21,,Daren Fearon,TRUE,TRUE,TRUE,TRUE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039. Lipophilic P4 substituents.,36.5,4.437707136,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.918361376,0,0,23/02/2021,23/02/2021,07/03/2021,31/03/2021,6,5,FALSE,837,31,299,116,116,MANUAL_POSSIBLY,38.68571429,24.13580714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-20,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCc3ccccc3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.970009461,0.15469375,1,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-21,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCNc2c(OCCc3ccccc3)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.082597249,0.42002422,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-22,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3Cl)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.015532097,0.15444285,1,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-23,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3Cl)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.129292674,0.42341125,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-24,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.103493112,0.15580082,1,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-25,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.214932044,0.42347813,3,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-26,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)c(F)c2OCc1ccc(F)cc1Cl,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.288833288,0.41204354,4,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-0587064e-27,DAR-DIA-0587064e,O=C(Nc1cncc2ccccc12)C1CCNc2c1cc(Cl)c(F)c2OCc1ccc(F)cc1Cl,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Optimal S4 targeting moieties from FEP studies by Zhang et al https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.384312211,0.51356226,6,,23/02/2021,,,-1,5,FALSE,837,31,117,20,20,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b4e9dd8d-1,DAR-DIA-b4e9dd8d,COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Covalent warhead from DAR-DIA-5ff57136-9 combined with potent scaffold from MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.355989292,0.22897701,1,,23/02/2021,,,-1,5,FALSE,837,6,97,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b4e9dd8d-2,DAR-DIA-b4e9dd8d,COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Covalent warhead from DAR-DIA-5ff57136-9 combined with potent scaffold from MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.436210446,0.35177147,2,,23/02/2021,,,-1,5,FALSE,837,6,97,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b4e9dd8d-3,DAR-DIA-b4e9dd8d,COC(=O)/C=C/C(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Covalent warhead from DAR-DIA-5ff57136-9 combined with potent scaffold from MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.355989292,0.22897673,1,,23/02/2021,,,-1,5,FALSE,837,6,97,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b4e9dd8d-4,DAR-DIA-b4e9dd8d,COC(=O)/C=C/C(=O)N(C(=O)[C@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Covalent warhead from DAR-DIA-5ff57136-9 combined with potent scaffold from MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.436210446,0.35938576,3,,23/02/2021,,,-1,5,FALSE,837,6,97,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b4e9dd8d-5,DAR-DIA-b4e9dd8d,COC(=O)/C=C/C(=O)N(C(=O)C1CNc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Covalent warhead from DAR-DIA-5ff57136-9 combined with potent scaffold from MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.436210446,0.35047027,2,,23/02/2021,,,-1,5,FALSE,837,6,97,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b4e9dd8d-6,DAR-DIA-b4e9dd8d,COC(=O)/C=C/C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Covalent warhead from DAR-DIA-5ff57136-9 combined with potent scaffold from MAT-POS-e69ad64a-2.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.355989292,0.2290059,1,,23/02/2021,,,-1,5,FALSE,837,6,97,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-1,DAR-DIA-d6e5861b,N#Cc1ccccc1-c1cn(-c2cncc3ccccc23)c(=O)cc1-c1cc(Cl)cc(OCCC(F)(F)F)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.925555855,0.27780744,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-2,DAR-DIA-d6e5861b,CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.735438027,0.24052216,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-3,DAR-DIA-d6e5861b,O=c1[nH]cc(-c2cn(-c3cncc4ccccc34)c(=O)cc2-c2cc(Cl)cc(OCCC(F)(F)F)c2)c(=O)[nH]1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,3.128800769,0.27188206,4,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-4,DAR-DIA-d6e5861b,CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2c[nH]c(=O)[nH]c2=O)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.951592658,0.24077682,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-5,DAR-DIA-d6e5861b,Cc1ccncc1-n1cc(-c2ccccc2C#N)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.882806462,0.2741426,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-6,DAR-DIA-d6e5861b,CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.688614204,0.24043554,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-7,DAR-DIA-d6e5861b,Cc1ccncc1-n1cc(-c2c[nH]c(=O)[nH]c2=O)c(-c2cc(Cl)cc(OCCC(F)(F)F)c2)cc1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,3.106919417,0.27253795,4,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-8,DAR-DIA-d6e5861b,CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2c[nH]c(=O)[nH]c2=O)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.928532857,0.24062164,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-9,DAR-DIA-d6e5861b,COc1cc(Cl)cc(-c2cc(=O)n(-c3cncc4ccccc34)cc2-c2ccccc2C#N)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.665141689,0.24109922,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d6e5861b-10,DAR-DIA-d6e5861b,COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline and methyl aminopyridine analogues of nanomolar inhibitors from Zhang et al - https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,2.622151955,0.24105458,3,,23/02/2021,,,-1,5,FALSE,837,10,145,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-f6ee7aeb-1,DAR-DIA-f6ee7aeb,N#Cc1ccccc1C1CC(c2cccc(Cl)c2)C(=O)N(c2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merges of PET-UNK-c9c1e0d8-3 with nanomolar inhibitors from Zhang et al. https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.362835837,0.3707038,2,,23/02/2021,,,-1,5,FALSE,837,6,127,19,19,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-f6ee7aeb-2,DAR-DIA-f6ee7aeb,N#Cc1ccccc1C1CN(c2cncc3ccccc23)C(=O)CC1c1cc(Cl)cc(OCCC(F)(F)F)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merges of PET-UNK-c9c1e0d8-3 with nanomolar inhibitors from Zhang et al. https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,3.655554515,0.71732587,4,,23/02/2021,,,-1,5,FALSE,837,6,127,19,19,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-f6ee7aeb-3,DAR-DIA-f6ee7aeb,CCCOc1cc(Cl)cc(C2CC(=O)N(c3cncc4ccccc34)CC2c2ccccc2C#N)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merges of PET-UNK-c9c1e0d8-3 with nanomolar inhibitors from Zhang et al. https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,3.47010577,0.69123095,4,,23/02/2021,,,-1,5,FALSE,837,6,127,19,19,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-f6ee7aeb-4,DAR-DIA-f6ee7aeb,O=C1CC(c2cc(Cl)cc(OCCC(F)(F)F)c2)C(c2c[nH]c(=O)[nH]c2=O)CN1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merges of PET-UNK-c9c1e0d8-3 with nanomolar inhibitors from Zhang et al. https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,3.833983345,0.5433679,3,,23/02/2021,,,-1,5,FALSE,837,6,127,19,19,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-f6ee7aeb-5,DAR-DIA-f6ee7aeb,CCCOc1cc(Cl)cc(C2CC(=O)N(c3cncc4ccccc34)CC2c2c[nH]c(=O)[nH]c2=O)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merges of PET-UNK-c9c1e0d8-3 with nanomolar inhibitors from Zhang et al. https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,3.659803119,0.5548624,3,,23/02/2021,,,-1,5,FALSE,837,6,127,19,19,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-f6ee7aeb-6,DAR-DIA-f6ee7aeb,O=C1CC(c2cccc(Cl)c2)C(c2c[nH]c(=O)[nH]c2=O)CN1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Merges of PET-UNK-c9c1e0d8-3 with nanomolar inhibitors from Zhang et al. https://pubs. acs. org/doi/10. 1021/acscentsci. 1c00039.,,,,,,,,,,FALSE,FALSE,3.50409368,0.60631806,4,,23/02/2021,,,-1,5,FALSE,837,6,127,19,19,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIR-THE-5be8b355-1,NIR-THE-5be8b355,O=C(C1CCOc2cc(Cl)ccc21)N(CCc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12,,Nir London,TRUE,TRUE,FALSE,FALSE,FALSE,Added side chain from recent FEP paper.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.392220741,0.3343084,2,,23/02/2021,07/03/2021,,-1,5,FALSE,491,1,41,7,7,FEP,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-1,EDJ-MED-6d9ff7d0,COCCCCN[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.262685236,0.27797347,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-2,EDJ-MED-6d9ff7d0,O=C(Nc1cncc2ccccc12)[C@@]1(NCCc2ccn[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.491736499,0.2816188,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-3,EDJ-MED-6d9ff7d0,O=C(Nc1cncc2ccccc12)[C@@]1(NCc2ccn[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.475490798,0.27939343,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-4,EDJ-MED-6d9ff7d0,COCCCN[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.256964902,0.27787954,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-5,EDJ-MED-6d9ff7d0,O=C(Nc1cncc2ccccc12)[C@@]1(NCCc2ccccn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.27981644,0.27994713,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-6,EDJ-MED-6d9ff7d0,O=C(Nc1cncc2ccccc12)[C@@]1(NCc2ccccn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.269409985,0.27796027,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-7,EDJ-MED-6d9ff7d0,O=C1CCC(CCN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.777671437,0.32508296,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-8,EDJ-MED-6d9ff7d0,O=C1CCC(CN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.741447748,0.3198801,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-9,EDJ-MED-6d9ff7d0,CS(=O)(=O)CCN[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.382982998,0.27947173,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6d9ff7d0-10,EDJ-MED-6d9ff7d0,CS(=O)(=O)CCCN[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Recognising the added potency exhibited by MAT-POS-3b97339c-2 as a preferred linker and targeting reductive amination as the chemistry from MAT-POS-3b97339c-2. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.371035397,0.27789515,2,,23/02/2021,28/02/2021,,-1,5,FALSE,770,10,308,41,41,FEP,19.37843972,15.32193262,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-15e90dfc-2,EDJ-MED-15e90dfc,O=C(Nc1cncc2ccccc12)C1(CNc2ccn[nH]2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Lower priority as EDG-MED-971238d3-5 is less potent than MAT-POS-3b97339c-2 however reductive amination chemistry easier with this linker. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.501407451,0.232998,2,,23/02/2021,,,-1,5,FALSE,770,5,289,38,38,FEP,10.64674242,14.58743182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-15e90dfc-4,EDJ-MED-15e90dfc,O=C(Nc1cncc2ccccc12)C1(CNCc2ccccn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Lower priority as EDG-MED-971238d3-5 is less potent than MAT-POS-3b97339c-2 however reductive amination chemistry easier with this linker. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.271250381,0.23246798,2,,23/02/2021,,,-1,5,FALSE,770,5,289,38,38,FEP,10.64674242,14.58743182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-15e90dfc-5,EDJ-MED-15e90dfc,O=C(Nc1cncc2ccccc12)C1(CNc2ccccn2)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Lower priority as EDG-MED-971238d3-5 is less potent than MAT-POS-3b97339c-2 however reductive amination chemistry easier with this linker. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.258256466,0.23528464,2,,23/02/2021,,,-1,5,FALSE,770,5,289,38,38,FEP,10.64674242,14.58743182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-15e90dfc-6,EDJ-MED-15e90dfc,O=C1CCC(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Lower priority as EDG-MED-971238d3-5 is less potent than MAT-POS-3b97339c-2 however reductive amination chemistry easier with this linker. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.765110379,0.27508834,2,,23/02/2021,,,-1,5,FALSE,770,5,289,38,38,FEP,10.64674242,14.58743182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-15e90dfc-7,EDJ-MED-15e90dfc,CS(=O)(=O)CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Design based on high FEP scoring compound VLA-UCB-34F3ED0C-16 and Peter Kenny design PET-UNK-4880b143-1. Lower priority as EDG-MED-971238d3-5 is less potent than MAT-POS-3b97339c-2 however reductive amination chemistry easier with this linker. Some variation on chain length to test SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.381540215,0.2364779,2,,23/02/2021,,,-1,5,FALSE,770,5,289,38,38,FEP,10.64674242,14.58743182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-792b5d03-1,VLA-UNK-792b5d03,O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Noncovalent compounds 14, 18, 21 and 23 by Jorgensen lab reported in fluorescence inhibition assay as IC50 of 128, 24, 18 and 20 nM, respectively Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV‐2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations Chun-Hui Zhang,# Elizabeth A. Stone,# Maya Deshmukh,# Joseph A. Ippolito,# Mohammad M. Ghahremanpour, Julian Tirado-Rives, Krasimir A. Spasov, Shuo Zhang, Yuka Takeo, Shalley N. Kudalkar, Zhuobin Liang, Farren Isaacs, Brett Lindenbach, Scott J. Miller, Karen S. Anderson,* and William L. Jorgensen*. DOI: https://dx. doi. org/10. 1021/acscentsci. 1c00039",,,,,,,,,,FALSE,FALSE,2.715076192,0.18117517,2,,23/02/2021,,,-1,5,FALSE,146,4,659,98,98,MANUAL_POSSIBLY,36.57182796,19.70501613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-792b5d03-2,VLA-UNK-792b5d03,O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Noncovalent compounds 14, 18, 21 and 23 by Jorgensen lab reported in fluorescence inhibition assay as IC50 of 128, 24, 18 and 20 nM, respectively Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV‐2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations Chun-Hui Zhang,# Elizabeth A. Stone,# Maya Deshmukh,# Joseph A. Ippolito,# Mohammad M. Ghahremanpour, Julian Tirado-Rives, Krasimir A. Spasov, Shuo Zhang, Yuka Takeo, Shalley N. Kudalkar, Zhuobin Liang, Farren Isaacs, Brett Lindenbach, Scott J. Miller, Karen S. Anderson,* and William L. Jorgensen*. DOI: https://dx. doi. org/10. 1021/acscentsci. 1c00039",,,,,,,,,,FALSE,FALSE,2.812379818,0.20210311,3,,23/02/2021,,,-1,5,FALSE,146,4,659,98,98,MANUAL_POSSIBLY,36.57182796,19.70501613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-792b5d03-3,VLA-UNK-792b5d03,O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Noncovalent compounds 14, 18, 21 and 23 by Jorgensen lab reported in fluorescence inhibition assay as IC50 of 128, 24, 18 and 20 nM, respectively Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV‐2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations Chun-Hui Zhang,# Elizabeth A. Stone,# Maya Deshmukh,# Joseph A. Ippolito,# Mohammad M. Ghahremanpour, Julian Tirado-Rives, Krasimir A. Spasov, Shuo Zhang, Yuka Takeo, Shalley N. Kudalkar, Zhuobin Liang, Farren Isaacs, Brett Lindenbach, Scott J. Miller, Karen S. Anderson,* and William L. Jorgensen*. DOI: https://dx. doi. org/10. 1021/acscentsci. 1c00039",,,,,,,,,,FALSE,FALSE,2.805221618,0.24640746,3,,23/02/2021,,,-1,5,FALSE,146,4,659,98,98,MANUAL_POSSIBLY,36.57182796,19.70501613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-792b5d03-4,VLA-UNK-792b5d03,O=c1[nH]cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Noncovalent compounds 14, 18, 21 and 23 by Jorgensen lab reported in fluorescence inhibition assay as IC50 of 128, 24, 18 and 20 nM, respectively Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV‐2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations Chun-Hui Zhang,# Elizabeth A. Stone,# Maya Deshmukh,# Joseph A. Ippolito,# Mohammad M. Ghahremanpour, Julian Tirado-Rives, Krasimir A. Spasov, Shuo Zhang, Yuka Takeo, Shalley N. Kudalkar, Zhuobin Liang, Farren Isaacs, Brett Lindenbach, Scott J. Miller, Karen S. Anderson,* and William L. Jorgensen*. DOI: https://dx. doi. org/10. 1021/acscentsci. 1c00039",,,,,,,,,,FALSE,FALSE,2.923914172,0.27643833,4,,23/02/2021,,,-1,5,FALSE,146,4,659,98,98,MANUAL_POSSIBLY,36.57182796,19.70501613,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-1,RAL-THA-e002e396,CS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",15.6,4.806875402,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.289168931,0,0,24/02/2021,24/02/2021,28/02/2021,26/05/2021,6,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-2,RAL-THA-e002e396,CCS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.335670859,0.17726932,1,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-3,RAL-THA-e002e396,O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccc2)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.207895937,0.18588822,1,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-4,RAL-THA-e002e396,O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccn2)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.398348371,0.25590205,2,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-5,RAL-THA-e002e396,CNS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.383273936,0.2644897,2,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-6,RAL-THA-e002e396,NS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314429719,0.20208156,1,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-7,RAL-THA-e002e396,CN(C)S(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.367197225,0.26570114,1,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-8,RAL-THA-e002e396,O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)CCO)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.432618313,0.24720639,2,,24/02/2021,28/02/2021,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-9,RAL-THA-e002e396,O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCOCC2)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.37400881,0.2562842,2,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-10,RAL-THA-e002e396,O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)N2CCNCC2)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.452635184,0.24947675,2,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-11,RAL-THA-e002e396,COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.203384062,0.16308108,1,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-12,RAL-THA-e002e396,CCOCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.239295231,0.18239667,1,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-e002e396-13,RAL-THA-e002e396,O=C(Nc1cncc2ccccc12)C1(COc2ccccc2)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"P1' extension targets stimulated via discussion with Enamine, who have an efficient route to a P1' bromomethyl ethyl intermediate that can potentially react with alcohols, phenols, thiols, sulfinates (like SMOPS) providing access to ethers, sulfones, and sulfonamides",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.103278234,0.24520211,2,,24/02/2021,,,-1,5,FALSE,217,13,269,37,37,MANUAL_POSSIBLY,79.27842105,23.44865789,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a13804f0-1,MAT-POS-a13804f0,Cc1nc2n(n1)CC(C(=O)NC(C(=O)Nc1cncc3ccccc13)c1cccc(Cl)c1)CC2,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,enantiomers sent from Enamine.,,,,,,,,,Ugi,FALSE,FALSE,3.484219156,0,0,,24/02/2021,,24/02/2021,5,5,FALSE,862,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a13804f0-2,MAT-POS-a13804f0,O=C(Nc1cncc2ccccc12)[C@H]1CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,enantiomers sent from Enamine.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.907119692,0,0,,24/02/2021,,24/02/2021,5,5,FALSE,862,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a13804f0-3,MAT-POS-a13804f0,O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,enantiomers sent from Enamine.,,,,P0607,P0607,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.907119692,0,0,,24/02/2021,,24/02/2021,5,5,FALSE,862,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a13804f0-4,MAT-POS-a13804f0,O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,enantiomers sent from Enamine.,,,,P1477,P1477,,Isoquinoline,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,24/02/2021,,24/02/2021,5,5,FALSE,862,4,32,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-1,EDJ-MED-611d11e7,CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.39051117,0.4033912,4,,24/02/2021,28/02/2021,,-1,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-2,EDJ-MED-611d11e7,CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.214306454,0.40184918,4,,24/02/2021,28/02/2021,,-1,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-3,EDJ-MED-611d11e7,CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.130195343,0,0,,24/02/2021,28/02/2021,,-1,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-4,EDJ-MED-611d11e7,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,0.164,6.785156152,,P0978,P0978,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.314229832,0.33040774,2,25/02/2021,25/02/2021,28/02/2021,14/04/2021,6,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-5,EDJ-MED-611d11e7,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,12.1,4.91721463,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.125624868,0,0,25/02/2021,25/02/2021,28/02/2021,14/04/2021,6,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-6,EDJ-MED-611d11e7,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,5.77,5.238824187,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.033557301,0.29126292,2,25/02/2021,25/02/2021,28/02/2021,14/04/2021,6,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-7,EDJ-MED-611d11e7,COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,0.0688,7.162411562,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.272802923,0.32874754,2,25/02/2021,25/02/2021,28/02/2021,06/05/2021,6,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-8,EDJ-MED-611d11e7,COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,27.2,4.565431096,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.087329133,0.35005984,2,25/02/2021,25/02/2021,28/02/2021,14/04/2021,6,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-9,EDJ-MED-611d11e7,COc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.998848613,0.29223135,2,,25/02/2021,28/02/2021,,-1,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-10,EDJ-MED-611d11e7,CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism. Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415642714,0,0,,25/02/2021,28/02/2021,,-1,5,FALSE,770,14,4665,1928,,MANUAL_POSSIBLY,709.084968,111.4071608,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-11,EDJ-MED-611d11e7,O=C(Nc1cncc2ccncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.228373538,0,0,,25/02/2021,28/02/2021,,-1,5,FALSE,770,14,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-611d11e7-12,EDJ-MED-611d11e7,O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Most potent S2 bicyclics in combination with substituted isoquinolines with potential for less mouse metabolism. Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",0.623,6.205511953,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.133748538,0,0,25/02/2021,25/02/2021,28/02/2021,14/04/2021,6,5,FALSE,770,14,4665,1928,,MANUAL_POSSIBLY,709.084968,111.4071608,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90505e2b-1,MAT-POS-90505e2b,O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Probing new spirocyclic system that is well described in patents such as US-4305877-A.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.749535654,0.16678855,1,27/02/2021,27/02/2021,28/02/2021,24/03/2021,6,5,FALSE,862,1,88,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0a05c952-1,MIC-UNK-0a05c952,O=C1C(c2cccc(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalentized PET-UNK-c9c1e0d8-3 and -4 that avoid problems with MAT-POS-090737b9-1 instability. I'd expect that cis-isomer would be more potent. While these compounds do look somewheat wacky, three last steps of synthesis could look like this: n. epioxidation, n-1. ring-closing amide formation, n-2. Petasis reaction using vinylboronic acid, aminoisoquinoline and appropriate aldehyde-ester",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.586163631,0.38769966,3,,27/02/2021,,,-1,5,FALSE,287,4,392,51,51,MANUAL_POSSIBLY,12.54609023,13.72823935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0a05c952-2,MIC-UNK-0a05c952,O=C1C(c2cccc(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalentized PET-UNK-c9c1e0d8-3 and -4 that avoid problems with MAT-POS-090737b9-1 instability. I'd expect that cis-isomer would be more potent. While these compounds do look somewheat wacky, three last steps of synthesis could look like this: n. epioxidation, n-1. ring-closing amide formation, n-2. Petasis reaction using vinylboronic acid, aminoisoquinoline and appropriate aldehyde-ester",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.565016127,0.46151718,3,,27/02/2021,,,-1,5,FALSE,287,4,392,51,51,MANUAL_POSSIBLY,12.54609023,13.72823935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0a05c952-3,MIC-UNK-0a05c952,O=C1C(c2ccc(Cl)c(Cl)c2)CC(C2CO2)N1c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalentized PET-UNK-c9c1e0d8-3 and -4 that avoid problems with MAT-POS-090737b9-1 instability. I'd expect that cis-isomer would be more potent. While these compounds do look somewheat wacky, three last steps of synthesis could look like this: n. epioxidation, n-1. ring-closing amide formation, n-2. Petasis reaction using vinylboronic acid, aminoisoquinoline and appropriate aldehyde-ester",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.632103532,0.38827235,3,,27/02/2021,,,-1,5,FALSE,287,4,392,51,51,MANUAL_POSSIBLY,12.54609023,13.72823935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0a05c952-4,MIC-UNK-0a05c952,O=C1C(c2ccc(Cl)c(Cl)c2)CCC(C2CO2)N1c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Covalentized PET-UNK-c9c1e0d8-3 and -4 that avoid problems with MAT-POS-090737b9-1 instability. I'd expect that cis-isomer would be more potent. While these compounds do look somewheat wacky, three last steps of synthesis could look like this: n. epioxidation, n-1. ring-closing amide formation, n-2. Petasis reaction using vinylboronic acid, aminoisoquinoline and appropriate aldehyde-ester",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.611893494,0.4619282,3,,27/02/2021,,,-1,5,FALSE,287,4,392,51,51,MANUAL_POSSIBLY,12.54609023,13.72823935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dd3ad2b5-2,MAT-POS-dd3ad2b5,CC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Very simple library probing new position of N in the ring.,0.383,6.416801226,,P0808,P0808,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.911447015,0,0,28/02/2021,28/02/2021,28/02/2021,17/03/2021,6,5,FALSE,862,4,60,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dd3ad2b5-3,MAT-POS-dd3ad2b5,NC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Very simple library probing new position of N in the ring.,0.25,6.602059991,,P0851,P0851,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.982335726,0.23651227,2,28/02/2021,28/02/2021,28/02/2021,24/03/2021,6,5,FALSE,862,4,60,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dd3ad2b5-4,MAT-POS-dd3ad2b5,CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Very simple library probing new position of N in the ring.,0.207,6.684029655,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.010055504,0.23400734,2,28/02/2021,28/02/2021,28/02/2021,17/03/2021,6,5,FALSE,862,4,60,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dd3ad2b5-5,MAT-POS-dd3ad2b5,CNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Very simple library probing new position of N in the ring.,0.272,6.565431096,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.011714654,0,0,28/02/2021,28/02/2021,28/02/2021,17/03/2021,6,5,FALSE,862,4,60,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUK-THE-533040b5-1,LUK-THE-533040b5,CC(NP(=O)(O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)C(=O)OCC(c1ccccc1)c1ccccc1,,Luke Peacock,FALSE,FALSE,FALSE,FALSE,FALSE,I started with the remdesivir and removed one benzene ring and attached two others. I thought it looked cool,,,,,,,,,,FALSE,FALSE,4.741711195,1,,,28/02/2021,,,-1,5,FALSE,5,1,110,19,19,MANUAL_POSSIBLY,6.5,8.8695,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUK-UNK-3fbaf2c5-1,LUK-UNK-3fbaf2c5,CCCCCCCCCCCOC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,,Luke Peacock,FALSE,FALSE,FALSE,FALSE,FALSE,remdesivir with a long chain hydrocarbon added.,,,,,,,,,,FALSE,FALSE,4.72917013,1,,,28/02/2021,,,-1,5,FALSE,5,1,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUK-UNK-e7d6e252-1,LUK-UNK-e7d6e252,CC(=O)OCC(COC(C)=O)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,,Luke Peacock,FALSE,FALSE,FALSE,FALSE,FALSE,Remdesivir but with famcivlovir functional group added.,,,,,,,,,,FALSE,FALSE,4.976788025,1,,,28/02/2021,,,-1,5,FALSE,5,1,57,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUK-UNK-02ef1050-1,LUK-UNK-02ef1050,CCCCC1CC(C(=O)O)[C@H](n2cnc3c(N)ncnc32)O1,,Luke Peacock,FALSE,FALSE,FALSE,FALSE,FALSE,Inspired by Sam-non-00e80a91-1 randomly deleted some parts and added others. I thought it looked cool,,,,,,,,,,FALSE,FALSE,3.676397985,0.42297596,3,,01/03/2021,,,-1,6,FALSE,5,1,103,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUK-UNK-17c446f9-1,LUK-UNK-17c446f9,O=C(Oc1cncc(C(C(=O)O)C(=O)O)c1)c1cccc2[nH]ccc12,,Luke Peacock,FALSE,FALSE,FALSE,FALSE,FALSE,Looked cool.,,,,,,,,,,FALSE,FALSE,2.568808599,0.25469506,3,,01/03/2021,,,-1,6,FALSE,5,1,14,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-c3ef0aba-1,ALP-UNI-c3ef0aba,O=C(Nc1cncc2ccccc12)C1COCc2c(Cl)cccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds that Khriesto made,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.975027963,0.31535622,3,,01/03/2021,,,-1,6,FALSE,893,2,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-c3ef0aba-3,ALP-UNI-c3ef0aba,CC(C)(C)c1ccc(N(C(=O)CCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds that Khriesto made,,,,,,,,,Ugi,FALSE,FALSE,3.019896129,0.19680245,1,,01/03/2021,,,-1,6,FALSE,893,2,31,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cf4b0d25-1,EDJ-MED-cf4b0d25,O=C(COCC(=O)N1CCCC1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogues of MAT-POS-a13804f0-4 reaching into S1'. See FEP result for ALP-UNI-DBBFD3DB-6_4 in Fragalysis. Attempt to elucidate how we are getting increased affinity and increase flexibility to allow relaxation into tighter binding modes if needed. Reduction of first amide in chain to mimic NHs in MAT-POS-3b97339c-2,7.41,5.130181792,,,,,,,Ugi,FALSE,FALSE,2.892522939,0,0,02/03/2021,02/03/2021,02/03/2021,07/04/2021,6,6,FALSE,770,5,326,46,46,FEP,10.15066038,12.63558679,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cf4b0d25-2,EDJ-MED-cf4b0d25,O=C(Nc1cncc2ccccc12)C(NC[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogues of MAT-POS-a13804f0-4 reaching into S1'. See FEP result for ALP-UNI-DBBFD3DB-6_4 in Fragalysis. Attempt to elucidate how we are getting increased affinity and increase flexibility to allow relaxation into tighter binding modes if needed. Reduction of first amide in chain to mimic NHs in MAT-POS-3b97339c-2,2.77,5.557520231,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.580248259,0,0,02/03/2021,02/03/2021,02/03/2021,12/05/2021,6,6,FALSE,770,5,326,46,46,FEP,10.15066038,12.63558679,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cf4b0d25-3,EDJ-MED-cf4b0d25,O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CCCO1)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogues of MAT-POS-a13804f0-4 reaching into S1'. See FEP result for ALP-UNI-DBBFD3DB-6_4 in Fragalysis. Attempt to elucidate how we are getting increased affinity and increase flexibility to allow relaxation into tighter binding modes if needed. Reduction of first amide in chain to mimic NHs in MAT-POS-3b97339c-2,2.29,5.640164518,,,,,,,Ugi,FALSE,FALSE,3.081176219,0,0,02/03/2021,02/03/2021,02/03/2021,24/03/2021,6,6,FALSE,770,5,326,46,46,FEP,10.15066038,12.63558679,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cf4b0d25-4,EDJ-MED-cf4b0d25,CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogues of MAT-POS-a13804f0-4 reaching into S1'. See FEP result for ALP-UNI-DBBFD3DB-6_4 in Fragalysis. Attempt to elucidate how we are getting increased affinity and increase flexibility to allow relaxation into tighter binding modes if needed. Reduction of first amide in chain to mimic NHs in MAT-POS-3b97339c-2,9.13,5.039529222,,,,,,,Ugi,FALSE,FALSE,2.601369258,0.18480772,1,02/03/2021,02/03/2021,02/03/2021,24/03/2021,6,6,FALSE,770,5,326,46,46,FEP,10.15066038,12.63558679,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cf4b0d25-5,EDJ-MED-cf4b0d25,CN(C)C(=O)COCC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Simple analogues of MAT-POS-a13804f0-4 reaching into S1'. See FEP result for ALP-UNI-DBBFD3DB-6_4 in Fragalysis. Attempt to elucidate how we are getting increased affinity and increase flexibility to allow relaxation into tighter binding modes if needed. Reduction of first amide in chain to mimic NHs in MAT-POS-3b97339c-2,5.41,5.266802735,,,,,,,Ugi,FALSE,FALSE,2.90148789,0,0,02/03/2021,02/03/2021,02/03/2021,21/04/2021,6,6,FALSE,770,5,326,46,46,FEP,10.15066038,12.63558679,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8d415491-1,ALP-UNI-8d415491,O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Varying P1 for ADME, with the most potent P2 part",0.978,6.009661145,,P0884,P0884,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.133356463,0,0,02/03/2021,02/03/2021,02/03/2021,31/03/2021,6,6,FALSE,893,6,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8d415491-2,ALP-UNI-8d415491,O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Varying P1 for ADME, with the most potent P2 part",0.239,6.621602099,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.27313123,0,0,02/03/2021,02/03/2021,02/03/2021,31/03/2021,6,6,FALSE,893,6,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8d415491-3,ALP-UNI-8d415491,O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Varying P1 for ADME, with the most potent P2 part",1.04,5.982966661,,P0850,P0850,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.233875461,0,0,02/03/2021,02/03/2021,02/03/2021,24/03/2021,6,6,FALSE,893,6,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8d415491-4,ALP-UNI-8d415491,O=C(Nc1cncc2ccncc12)C1CCNc2cc(Cl)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Varying P1 for ADME, with the most potent P2 part",0.521,6.283162277,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.228373538,0,0,02/03/2021,02/03/2021,02/03/2021,24/03/2021,6,6,FALSE,893,6,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8d415491-5,ALP-UNI-8d415491,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Varying P1 for ADME, with the most potent P2 part",0.526,6.279014256,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.214306454,0.40184918,4,02/03/2021,02/03/2021,02/03/2021,17/03/2021,6,6,FALSE,893,6,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-8d415491-6,ALP-UNI-8d415491,O=C(Nc1cncc2ccc(F)cc12)C1CCNc2cc(Cl)c(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Varying P1 for ADME, with the most potent P2 part",0.25,6.602059991,,P0872,P0872,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.125624868,0.34500042,2,02/03/2021,02/03/2021,02/03/2021,24/03/2021,6,6,FALSE,893,6,51,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e4f7337d-1,ALP-POS-e4f7337d,O=C(C1CCC(CN[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)O1)N1CCCC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,ML docking hit - getting rid of an amide bond,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.008326724,0.3841676,3,,03/03/2021,02/03/2021,,-1,6,FALSE,893,1,47,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-ILL-89eb723b-1,DAV-ILL-89eb723b,O=C(NC1CNCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,David Minh,FALSE,FALSE,FALSE,FALSE,FALSE,"John Chodera mentioned that the isoquinoline scaffold may be chelating iron in cytochromes P450. I suggest trying a scaffold hop to a tetrahydroisoquinoline (THIQ), a scaffold found in several marketed drugs. My colleague Hyun-Soon ""Joy"" Chong is an expert on metal chelation and does not think that THIQ is a metal chelator. She is also an expert on THIQ, having developed a synthetic method for stereoselective synthesis of THIQs at the 4 position. (Coincidentally, she has actually made compounds similar to this lead series. ) I also asked a student to perform molecular docking. Her calculations predicted that the THIQ moiety is oriented in the same way as the isoquinoline moiety. Binding affinity may be affected, as nitrogen will need to be a hydrogen bond donor opposed to an acceptor and this will require a rotation of histidine 163. However, she also noticed that histidine 163 flips in the DESRES simulation of MPro, suggesting that the energy of the rotomer is comparable. Hence I predict that the metabolic toxicity will be reduced while maintaining similar affinity",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.521478743,0.44261253,2,,04/03/2021,,,-1,6,FALSE,3,1,1083,175,175,DOCKING,13.04194919,11.69278139,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-1,ALP-POS-a0a4abd7,O=C(Nc1cncc2ccccc12)C1(CNc2c[nH]c(=O)[nH]c2=O)CCOc2cc(Cl)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Inspired by NIR-THE-5be8b355.,5.36,5.27083521,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.567575215,0,0,06/03/2021,06/03/2021,07/03/2021,28/04/2021,6,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-2,ALP-POS-a0a4abd7,O=C(Nc1cncc2ccccc12)C1(CNc2ccc[nH]c2=O)CCOc2cc(Cl)ccc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.461023443,0.41584736,3,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-3,ALP-POS-a0a4abd7,Cn1c(=O)[nH]cc(NCC2(C(=O)Nc3cncc4ccccc34)CCOc3cc(Cl)ccc32)c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.631470211,0.17564806,1,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-4,ALP-POS-a0a4abd7,Cn1cc(NCC2(C(=O)Nc3cncc4ccccc34)CCOc3cc(Cl)ccc32)c(=O)[nH]c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.608777749,0.17394768,1,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-5,ALP-POS-a0a4abd7,Cc1cc(NCC2(C(=O)Nc3cncc4ccccc34)CCOc3cc(Cl)ccc32)c[nH]c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555488088,0.4224654,3,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-6,ALP-POS-a0a4abd7,O=C(C1CCOc2cc(Cl)ccc21)N(CCc1ccc[nH]c1=O)c1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.326124405,0.29922727,2,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-7,ALP-POS-a0a4abd7,Cn1c(=O)[nH]cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.446759749,0.34845605,2,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-8,ALP-POS-a0a4abd7,Cn1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c(=O)[nH]c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.424510364,0.3566263,2,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a0a4abd7-9,ALP-POS-a0a4abd7,Cc1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c[nH]c1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by NIR-THE-5be8b355.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.38900363,0.3450671,3,,06/03/2021,,,-1,6,FALSE,893,9,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6d96567b-1,ALP-POS-6d96567b,O=C(Nc1cncc2ccccc12)C1(CNCc2c[nH]c(=O)[nH]c2=O)CCOc2cc(Cl)ccc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Reductive amination (EN300-67513) - exploring linker flexibility.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.545013935,0.4190178,3,,06/03/2021,07/03/2021,,-1,6,FALSE,893,2,67,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6d96567b-2,ALP-POS-6d96567b,O=C(C1CCOc2cc(Cl)ccc21)N(Cc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Reductive amination (EN300-67513) - exploring linker flexibility.,7.14,5.146301788,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.35385942,0.30309147,2,06/03/2021,06/03/2021,07/03/2021,15/06/2021,7,6,FALSE,893,2,67,7,7,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-ILL-03f0d021-1,DAV-ILL-03f0d021,O=C(NC1COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,David Minh,FALSE,FALSE,FALSE,FALSE,FALSE,Unlike a protonated nitrogen in a tetrahydroisoquinoline the oxygen is likely to be a hydrogen bond acceptor,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.47892682,0.3646941,2,,06/03/2021,,,-1,6,FALSE,3,1,110,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAV-ILL-edda7d6f-1,DAV-ILL-edda7d6f,O=C(NC1=COCc2ccccc21)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,David Minh,FALSE,FALSE,FALSE,FALSE,FALSE,This should be flatter than DAV-ILL-03f0d021 and more like the isoquinoline that inspired it MAT-POS-f9802937-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.444602384,0.7570933,,,06/03/2021,,,-1,6,FALSE,3,1,113,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-932d1078-1,MAT-POS-932d1078,O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1COCCN1CC(F)(F)F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Extra enantiomers and reference compounds from latest shipment.,,,,,,,,,,FALSE,FALSE,3.901197759,0,0,,06/03/2021,,03/03/2021,6,6,FALSE,862,7,65,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-932d1078-2,MAT-POS-932d1078,CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Extra enantiomers and reference compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.379414647,0,0,,06/03/2021,,03/03/2021,6,6,FALSE,862,7,65,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-932d1078-3,MAT-POS-932d1078,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Extra enantiomers and reference compounds from latest shipment.,,,,P0661,P0661,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.379414647,0.3301245,2,,06/03/2021,,03/03/2021,6,6,FALSE,862,7,65,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-932d1078-4,MAT-POS-932d1078,COC[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Extra enantiomers and reference compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.310440231,0,0,,06/03/2021,,03/03/2021,6,6,FALSE,862,7,65,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-932d1078-5,MAT-POS-932d1078,COC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Extra enantiomers and reference compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.310440231,0,0,,06/03/2021,,03/03/2021,6,6,FALSE,862,7,65,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-932d1078-6,MAT-POS-932d1078,CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Extra enantiomers and reference compounds from latest shipment.,,,,,,,,,,FALSE,FALSE,4.815315998,0.19459103,0,,06/03/2021,,03/03/2021,6,6,FALSE,862,7,65,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-932d1078-7,MAT-POS-932d1078,CC(C)C(=O)OC[C@H]1O[C@@H](n2cc/c(=N/O)[nH]c2=O)[C@H](O)[C@@H]1O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Extra enantiomers and reference compounds from latest shipment.,,,,,,,,,,FALSE,FALSE,4.189860275,0,0,,06/03/2021,,03/03/2021,6,6,FALSE,862,7,65,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-1,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C(F)(F)F)nn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.512541334,0.19529726,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-2,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2ccns2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.223337378,0.17398123,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-3,ALP-POS-95f71980,Cc1cnnn1-c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.438324648,0.2811324,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-4,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2ccon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.098360675,0.18633932,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-5,ALP-POS-95f71980,CC(C)(C)c1ccnc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.488120675,0.21028265,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-6,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2ccc(O)c(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.170900058,0.28019965,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-7,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.109920235,0.17267108,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-8,ALP-POS-95f71980,CC(C)(C)c1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n(CCO)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.633616427,0.31847292,3,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-9,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cc[nH]n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.572349181,0.28236565,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-10,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.275901912,0.27879345,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-11,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2coc(CS(C)(=O)=O)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.326252552,0.17485116,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-12,ALP-POS-95f71980,CC(C)(C)c1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ncn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.517353202,0.21073888,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-13,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ncc(-c2ccccc2)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.334785997,0.1959664,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-14,ALP-POS-95f71980,CC(C)(C)c1cnc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)o1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.590271945,0.28822964,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-15,ALP-POS-95f71980,CN1CCCN(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)C1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.416982778,0.22484659,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-16,ALP-POS-95f71980,CC(C)(C)c1cc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)no1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.550666515,0.1968849,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-17,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2ccsn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.202834521,0.17204422,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-18,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2cc(O)cc(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.190807612,0.28196353,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-19,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2ccnc(N3CCOCC3)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.25408777,0.28409666,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-20,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.512451664,0.20589815,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-21,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2ccno2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.086099576,0.19053456,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-22,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2nnn[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.256014301,0.18654943,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-23,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2cscn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.08241518,0.17524803,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-24,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2cnsn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.174634521,0.17300935,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-25,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2cnon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.250094741,0.18868798,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-26,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnn(-c2ccccc2)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.325372926,0.19511071,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-27,ALP-POS-95f71980,O=C1CC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC(=O)N1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.449114069,0.28342205,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-28,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCS2(=O)=O)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.456289821,0.16896328,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-29,ALP-POS-95f71980,CC(C)(C)c1ccc(N(C(=O)c2nncs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.212230125,0.17492464,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-30,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1nnc2ccc(C(F)(F)F)cn12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.623012247,0.18766686,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-31,ALP-POS-95f71980,CC(C)(O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nc1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.456964191,0.21266782,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-32,ALP-POS-95f71980,Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1S(=O)(=O)NC1CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.40078642,0.16610217,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-33,ALP-POS-95f71980,Cc1nnn(-c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)n1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.474827031,0.3147192,3,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-34,ALP-POS-95f71980,O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.664899339,0.31913346,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-35,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-n2cc[nH]c2=O)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.454940033,0.28338712,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-36,ALP-POS-95f71980,CC(C)(c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)S(C)(=O)=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.435479041,0.17112158,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-37,ALP-POS-95f71980,CC(C)(O)c1cccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.307462653,0.19868845,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-38,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-c2nnc3n2CCC3)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,ML-optimised Ugi library,,,,,,,,,,FALSE,FALSE,3.42187272,0.28705946,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-39,ALP-POS-95f71980,CC(C)(O)c1cnc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cn1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.590249906,0.28553197,2,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-40,ALP-POS-95f71980,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1nnc(-c2ccccc2)o1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.382158373,0.19199473,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-95f71980-41,ALP-POS-95f71980,CC(C)(C)c1nccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,ML-optimised Ugi library,,,,,,,,,Ugi,FALSE,FALSE,3.507604191,0.1928538,1,,06/03/2021,,,-1,6,FALSE,893,41,26,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-42f3de95-1,ALP-POS-42f3de95,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2nnn[nH]2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Small Ugi-hydrolysis-coupling library.,,,,,,,,,Ugi,FALSE,FALSE,3.536057749,0.28480452,2,,06/03/2021,,,-1,6,FALSE,893,3,40,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-42f3de95-2,ALP-POS-42f3de95,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2c[nH]cn2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Small Ugi-hydrolysis-coupling library.,,,,,,,,,Ugi,FALSE,FALSE,3.499215903,0.27891213,2,,06/03/2021,,,-1,6,FALSE,893,3,40,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-42f3de95-3,ALP-POS-42f3de95,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)N2CCC(c3cccc(F)c3)CC2)c2cccnc2)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Small Ugi-hydrolysis-coupling library.,,,,,,,,,,FALSE,FALSE,3.389733704,0.27815285,2,,06/03/2021,,,-1,6,FALSE,893,3,40,3,3,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-2,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.217974947,0,0,07/03/2021,07/03/2021,23/03/2021,06/05/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-3,JIN-POS-6dc588a4,COc1ccncc1NC(=O)Cc1cccc(Cl)c1,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",21.6,4.665546249,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.821979713,0,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-5,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1c[nH]c2ccccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.843997493,0,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-6,JIN-POS-6dc588a4,CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1,,Jin Pan,TRUE,TRUE,TRUE,TRUE,TRUE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",22.9,4.640164518,,P0906,P0906,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.113032311,0.053872563,0,07/03/2021,07/03/2021,23/03/2021,31/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-7,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.845046647,0,0,07/03/2021,07/03/2021,23/03/2021,07/04/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-8,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1noc2ccccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.982270437,0.08292853,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-9,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",11.3,4.946921557,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.113582108,0,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-10,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cncc2nccnc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",76,4.119186408,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.215102132,0.0535553,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-11,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",1.47,5.832682665,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.031085995,0,0,07/03/2021,07/03/2021,23/03/2021,31/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-12,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",6.19,5.208309351,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.222009429,0.083152145,1,07/03/2021,07/03/2021,23/03/2021,15/07/2021,7,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-13,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",0.89,6.050609993,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.047448632,0,0,07/03/2021,07/03/2021,23/03/2021,12/05/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-14,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc[nH]c12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",1.9,5.721246399,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.293259827,0.083345965,1,07/03/2021,07/03/2021,23/03/2021,06/05/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-15,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1noc2cccnc12,,Jin Pan,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.286074151,0.083434105,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-16,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1noc2cnccc12,,Jin Pan,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.289819774,0.084023304,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-17,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cc2nccn2cn1,,Jin Pan,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.370877069,0.08411629,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-18,JIN-POS-6dc588a4,COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12,,Jin Pan,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.036489423,0.08415321,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-20,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cncc2c1NCCC2,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",38,4.420216403,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.421171489,0,0,07/03/2021,07/03/2021,23/03/2021,18/05/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-21,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1c(O)cnc2ccccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",8.44,5.073657553,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.027578302,0.08972483,1,07/03/2021,07/03/2021,23/03/2021,28/04/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-22,JIN-POS-6dc588a4,O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",0.425,6.37161107,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.210970703,0,0,07/03/2021,07/03/2021,23/03/2021,31/03/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-23,JIN-POS-6dc588a4,COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.020960752,0,0,07/03/2021,07/03/2021,23/03/2021,07/04/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JIN-POS-6dc588a4-24,JIN-POS-6dc588a4,N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12,,Jin Pan,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",65.9,4.181114585,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.156720193,0.083252855,1,07/03/2021,07/03/2021,23/03/2021,21/04/2021,6,6,FALSE,24,21,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-4,RUB-POS-1325a9ea,Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,TRUE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",0.537,6.270025714,,P0887,P0887,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,1.999283797,0,0,07/03/2021,07/03/2021,23/03/2021,31/03/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-5,RUB-POS-1325a9ea,Cc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.024134346,0,0,07/03/2021,07/03/2021,23/03/2021,07/04/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-6,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)NC1CNCc2ccccc21,,Ruby Pai,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.604667751,0.15774661,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-7,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)NC1C(=O)NCc2ccccc21,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.692951703,0,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-8,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12,,Ruby Pai,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.282965928,0.12970954,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-10,RUB-POS-1325a9ea,COc1cc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2cc1OC,,Ruby Pai,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.911174269,0.25356317,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-11,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)Nc1cncc2ncoc12,,Ruby Pai,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.508760888,0.0898715,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-12,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)Nc1cncc2cn[nH]c12,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",2.1,5.677780705,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.334008103,0,0,07/03/2021,07/03/2021,23/03/2021,14/04/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-13,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)Nc1cncc2[nH]ncc12,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",21.8,4.661543506,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.270375477,0.08306743,1,07/03/2021,07/03/2021,23/03/2021,06/05/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-14,RUB-POS-1325a9ea,Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,TRUE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks. This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10",1.5,5.823908741,,P1470,P1470,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,2.415447467,0.084824294,1,07/03/2021,07/03/2021,23/03/2021,26/05/2021,6,6,FALSE,24,19,4601,1912,,MANUAL_POSSIBLY,700.654,110.2762045,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-15,RUB-POS-1325a9ea,Cn1ncc2c(NC(=O)Cc3cccc(Cl)c3)cncc21,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",34,4.468521083,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.267865928,0.08275388,1,07/03/2021,07/03/2021,23/03/2021,10/11/2021,8,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-17,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12,,Ruby Pai,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.130523357,0.09323672,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-18,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)Nc1c(F)ncc2ccccc12,,Ruby Pai,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.136428852,0.1778336,2,,07/03/2021,23/03/2021,,-1,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-19,RUB-POS-1325a9ea,CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1,,Ruby Pai,TRUE,TRUE,FALSE,FALSE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.066451578,0.09152945,1,,07/03/2021,23/03/2021,,-1,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-20,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)NC1COCc2ccccc21,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",69,4.161150909,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55444253,0,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-21,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)NC1CS(=O)(=O)Cc2ccccc21,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.79083385,0,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-22,RUB-POS-1325a9ea,O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.13906439,0.38159642,4,07/03/2021,07/03/2021,23/03/2021,28/04/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RUB-POS-1325a9ea-24,RUB-POS-1325a9ea,CC1(C)Nc2ccccc2C1NC(=O)Cc1cccc(Cl)c1,,Ruby Pai,TRUE,TRUE,TRUE,TRUE,FALSE,"Easy to make library probing potential isoquinoline replacements. Replacements partially mined from the literature, and based on purchasable building blocks",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.896438339,0.1235946,0,07/03/2021,07/03/2021,23/03/2021,24/03/2021,6,6,FALSE,24,19,158,20,20,MANUAL_POSSIBLY,18.03142857,11.27164286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5369c344-5,MAT-POS-5369c344,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccn3)cc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Lipophilic P4 substituents.,6.43,5.191789027,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.073065632,0,0,07/03/2021,07/03/2021,07/03/2021,07/04/2021,6,6,FALSE,862,3,29,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5369c344-6,MAT-POS-5369c344,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3cccnc3)cc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Lipophilic P4 substituents.,24.9,4.603800653,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.065734535,0.15540965,1,07/03/2021,07/03/2021,07/03/2021,07/04/2021,6,6,FALSE,862,3,29,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5369c344-7,MAT-POS-5369c344,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccncc3)cc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Lipophilic P4 substituents.,3.45,5.462180905,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.066634535,0,0,07/03/2021,07/03/2021,07/03/2021,31/03/2021,6,6,FALSE,862,3,29,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-411a133b-1,VLA-UNK-411a133b,Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacements based on an active analog (50uM) that was previously unexplored Both available from Enamine: s_11____7425710____3020516 s_11____8331846____3020516",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.234916582,0.05334186,0,,07/03/2021,,,-1,6,FALSE,146,2,177,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-411a133b-2,VLA-UNK-411a133b,Cn1nnnc1NC(=O)Cc1cccc(Cl)c1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacements based on an active analog (50uM) that was previously unexplored Both available from Enamine: s_11____7425710____3020516 s_11____8331846____3020516",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.134309851,0.053161222,0,,07/03/2021,,,-1,6,FALSE,146,2,177,18,18,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-dc1d9354-1,VLA-UNK-dc1d9354,O=C(Cc1cccc(Cl)c1)Nn1c(=O)[nH]c2ccccc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Isoquinoline replacement previously untried 1 step reaction from Enamine building blocks,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.206382082,0.053898253,0,,07/03/2021,,,-1,6,FALSE,146,1,89,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-daaf9793-3,ROB-UNI-daaf9793,O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,Tetralone as potential replacements to the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.358285995,0.35026267,3,,07/03/2021,,,-1,6,FALSE,20,2,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-daaf9793-4,ROB-UNI-daaf9793,O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc2C1,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,Tetralone as potential replacements to the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.483235219,0.2495838,1,,07/03/2021,,,-1,6,FALSE,20,2,58,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-1,BEN-DND-02317c5c,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.237305159,0.053223845,0,,07/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-2,BEN-DND-02317c5c,O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.1305934,0.25733328,1,,08/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-3,BEN-DND-02317c5c,O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.005767299,0,0,,08/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-4,BEN-DND-02317c5c,O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.181222163,0.289101,2,,08/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-5,BEN-DND-02317c5c,O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,TRUE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.279961293,0,0,,08/03/2021,16/05/2021,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-6,BEN-DND-02317c5c,O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.161949847,0.25001228,1,,08/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-7,BEN-DND-02317c5c,O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(F)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323863634,0.2828906,1,,08/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-10,BEN-DND-02317c5c,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnn2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.180208236,0.053216744,0,,09/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-02317c5c-13,BEN-DND-02317c5c,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncn1-c1ccccc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Building off the mid-uM potency of PET-UNK-8df914d1-2 as an isoquinoline replacement.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.190173339,0.10716954,1,,09/03/2021,,,-1,6,FALSE,270,9,87,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-1,PET-UNK-f92d7c0c,O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCOC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.391127895,0.12302929,0,,09/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-2,PET-UNK-f92d7c0c,O=C(Cc1cccc(Cl)c1)N[C@H]1COCc2ccccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55444253,0,0,,09/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-3,PET-UNK-f92d7c0c,CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.596922537,0.12286288,0,,09/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-4,PET-UNK-f92d7c0c,O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.392636496,0.12301372,0,,09/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-5,PET-UNK-f92d7c0c,O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.392636496,0.12301372,0,,09/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-6,PET-UNK-f92d7c0c,O=C(Cc1cccc(Cl)c1)N[C@H]1CCCOC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.391127895,0.12302929,0,,10/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-7,PET-UNK-f92d7c0c,CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCOC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.587187275,0.12306751,0,,10/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-8,PET-UNK-f92d7c0c,O=C(Cc1cccc(Cl)c1)N[C@@H]1COCc2ccccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.55444253,0,0,,10/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f92d7c0c-9,PET-UNK-f92d7c0c,CN(C(=O)Cc1cccc(Cl)c1)[C@@H]1COCc2ccccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Replace pyridine substructure in 3-aminopyridine-like series with cyclic ether (this tactic has been used in design of kinase inhibitors). The natural conformational preference of these analogs places the ring plane of the cyclic ether in an orthogonal orientation with respect to the plane of the amide ring (bound conformation likely to be more stable than for 3-pyridinyl amides). Replacing aromatic nitrogen with ether oxygen is also likely to be beneficial if CYP inhibition is an issue. The designs have been submitted as 3-chlorobenzyl analogs since the different (with respect to pyridine substructure) requirements of the cyclic ether may require more flexibility This submission is the result of discussions with Ed Griffen on the DAV-ILL-89eb723b-1 submission. The S-enantiomers in the submission have been also been submitted as their N-methyl analogs because this is likely to stabilize their bound conformations. I recommend starting with design 1 (if using chiral starting material). only proceeding with other designs if interesting activity is observed. Benzannulation of design 1 (design 2) appears to compromise fit of the cyclic ether into the binding site and I would anticipate that it will actually exacerbate any metabolic problems associated with the isoquinoline (I've included it because it's an analog of the isoquinoline). Design 3 would also be worth looking at if interesting activity is observed for design 1. The X12207 crystal structure was used for modelling and the pdb file associated with the submission contains this protein structure, its crystallographic ligand (EDJ-MED-e4b030d8-13) and the designs (not in same order as submission)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.773147307,0.25172162,1,,10/03/2021,,,-1,6,FALSE,620,9,1680,254,254,MANUAL_POSSIBLY,16.16628571,12.17600486,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3ccb8ef6-1,MAT-POS-3ccb8ef6,O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Enantiopure compounds shipped from Enamine following chiral resolution,,,,P0744,P0744,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.891559391,0.1567464,1,,10/03/2021,,10/03/2021,6,6,FALSE,862,2,72,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-3ccb8ef6-2,MAT-POS-3ccb8ef6,O=C(Nc1cncc2ccccc12)[C@H]1CNCc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds shipped from Enamine following chiral resolution,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.891559391,0,0,,10/03/2021,,10/03/2021,6,6,FALSE,862,2,72,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-b701bd13-1,ALF-EVA-b701bd13,CC(=O)Nc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 11/03/21, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-UNI-3735e77e-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.137644728,0.43531504,3,,11/03/2021,,,-1,6,FALSE,88,6,318,45,45,MANUAL_POSSIBLY,12.38,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-b701bd13-2,ALF-EVA-b701bd13,CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 11/03/21, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-UNI-3735e77e-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.127015272,0.43204036,4,,11/03/2021,,,-1,6,FALSE,88,6,318,45,45,MANUAL_POSSIBLY,12.38,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-b701bd13-3,ALF-EVA-b701bd13,O=C(Nc1cncc2ccccc12)C1CCNc2nc(Cl)c(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 11/03/21, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-UNI-3735e77e-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.235948538,0.5042831,4,,11/03/2021,,,-1,6,FALSE,88,6,318,45,45,MANUAL_POSSIBLY,12.38,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-b701bd13-4,ALF-EVA-b701bd13,O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 11/03/21, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-UNI-3735e77e-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.967676343,0.32527825,2,,11/03/2021,,,-1,6,FALSE,88,6,318,45,45,MANUAL_POSSIBLY,12.38,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-b701bd13-5,ALF-EVA-b701bd13,O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 11/03/21, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-UNI-3735e77e-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.965160868,0.32355142,2,,11/03/2021,,,-1,6,FALSE,88,6,318,45,45,MANUAL_POSSIBLY,12.38,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-b701bd13-6,ALF-EVA-b701bd13,O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary platform, Frobenius. In this case, utilising ligand data only, not structural information. Model built using fluorescence IC50 data available as of 11/03/21, irreversible inhibitors included. Compound used as starting point for further design in all cases was ALP-UNI-3735e77e-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.941768293,0.31685475,2,,11/03/2021,,,-1,6,FALSE,88,6,318,45,45,MANUAL_POSSIBLY,12.38,12.78842174,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-UNK-6a5d9687-1,RAM-UNK-6a5d9687,Oc1ccccc1,,Ramil Nugmanov,FALSE,FALSE,FALSE,FALSE,FALSE,just testing.,,,,,,,,,,FALSE,FALSE,1.176561279,0,0,,11/03/2021,,,-1,6,FALSE,1,1,15,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-1,VLA-UNK-c3e99b7a,C[C@]1(c2cccc(CNc3ccc4nnc(-c5ccccc5F)n4n3)c2)NC(=O)NC1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.118962974,0,0,,12/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-2,VLA-UNK-c3e99b7a,Cc1cc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.31821525,0,0,,12/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-3,VLA-UNK-c3e99b7a,Nc1ncc2c(n1)CCN(C(=O)c1cc(F)cc3c(=O)c4cc(F)ccc4[nH]c13)C2,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,2.714714033,0,0,,12/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-4,VLA-UNK-c3e99b7a,C[C@@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.185859055,0,0,,12/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-5,VLA-UNK-c3e99b7a,O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.830471809,0.65491056,,,12/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-6,VLA-UNK-c3e99b7a,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.076331819,0,0,,12/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-7,VLA-UNK-c3e99b7a,O=C([C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(F)cc1F)N1CC=C(c2c[nH]c3ncccc23)CC1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.756957186,0.22958729,1,,13/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-8,VLA-UNK-c3e99b7a,C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.392561163,0,0,,13/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-9,VLA-UNK-c3e99b7a,C[C@@H](OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,4.133884795,0,0,,13/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-c3e99b7a-10,VLA-UNK-c3e99b7a,Cc1ccc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)cc1,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Ten top virtual screening hits for Mpro as reported in Table S51. of an article ""A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening"" by Gorgulla et al. (iScience 24, 102021, https://doi. org/10. 1016/j. isci. 2020. 102021). Authors used ""ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2"". They screened roughly 1 billion molecules against targets including MPro. In Fig. S13 they show the predicted binding mode of their top compound which is very different compared to our leads: there is no direct interaction with His163. It might be interesting to check it out LINK: https://www. cell. com/iscience/pdf/S2589-0042(20)31218-9. pdf",,,,,,,,,,FALSE,FALSE,3.062853497,0,0,,13/03/2021,,,-1,6,FALSE,146,10,727,113,113,DOCKING,9.432692308,11.26533846,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-fde3583d-1,AMY-UNI-fde3583d,O=C(COc1cncc(Cl)c1)c1cc(C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,Designed the core structure inspired by already submitted compounds looking at fragalysis and then tested it using 1-click docking and got a best score of -7. 8,,,,,,,,,,FALSE,FALSE,3.232168313,0.3669406,3,,13/03/2021,,,-1,6,FALSE,10,1,161,27,27,DOCKING,13.59285714,10.66458571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-8c1f2a42-1,AMY-UNI-8c1f2a42,O=C(COc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by compounds already submitted looking at fragalysis and then made changes to achieve a better 1-click docking score, this had a best score of -8. 6",,,,,,,,,,FALSE,FALSE,3.229418659,0.32427704,3,,13/03/2021,,,-1,6,FALSE,10,1,184,31,31,DOCKING,14.27,10.6515125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-cb2a69e8-1,AMY-UNI-cb2a69e8,O=C(COc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by already submitted compounds looking at fragalysis and then making changes to achieve a better 1-click docking score, this had a best score of -8. 0",,,,,,,,,,FALSE,FALSE,3.238109946,0.34904486,3,,13/03/2021,,,-1,6,FALSE,10,1,186,31,31,DOCKING,14.63875,10.6515125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-82e4a3e2-1,AMY-UNI-82e4a3e2,O=C(Oc1cncc(Cl)c1)c1cc(NC2COc3ccc(Cl)cc3C2)cc2[nH]ccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by already submitted compounds looking at fragalysis and then made changes to achieve a better 1-click docking score, this got a best score of -8. 2",,,,,,,,,activated-ester,FALSE,FALSE,3.196076005,0.23564003,2,,14/03/2021,,,-1,6,FALSE,10,1,184,31,31,DOCKING,14.27,10.6515125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-96aa4547-1,AMY-UNI-96aa4547,O=C(Oc1cncc(Cl)c1)c1cc(C(=O)C2COc3ccc(Cl)cc3C2)cc2[nH]ccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by already submitted compounds looking at fragalysis and then made changes to achieve a better 1-click docking score, this got a best score of -7. 9",,,,,,,,,activated-ester,FALSE,FALSE,3.203854947,0.2625377,2,,14/03/2021,,,-1,6,FALSE,10,1,184,31,31,DOCKING,14.27,10.6515125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-4c947c91-1,AMY-UNI-4c947c91,O=C(CCl)c1cc(C(=O)C2CNc3ccc(F)cc3C2)n2ccccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,Designed the core structure inspired by already submitted compounds looking at fragalysis and then tested it using 1-click docking and got a best score of -7. 8,,,,,,,,,,FALSE,FALSE,3.381314681,0.4336551,4,,14/03/2021,,,-1,6,FALSE,10,1,161,27,27,DOCKING,13.59285714,10.66458571,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-0d1ad05b-1,AMY-UNI-0d1ad05b,O=C(CCl)c1cc(C(=O)C2CNc3c(O)cc(F)cc3C2)n2ccccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by already submitted compounds looking at fragalysis and then made changes to achieve a better 1-click docking score, this got a score -8. 3",,,,,,,,,,FALSE,FALSE,3.62825717,0.6667998,,,14/03/2021,,,-1,6,FALSE,10,1,176,29,29,DOCKING,13.90333333,10.91416667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-cb679e5b-1,AMY-UNI-cb679e5b,O=C(CCl)c1c(O)c(C(=O)C2CNc3c(O)cc(F)cc3C2)n2ccccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by already submitted compounds looking at fragalysis and then made changes to achieve a better 1-click docking score, this got a score of -7. 8",,,,,,,,,,FALSE,FALSE,3.709476888,0.92989755,,,14/03/2021,,,-1,6,FALSE,10,1,179,30,30,DOCKING,14.08032258,10.77700323,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-92ad344a-1,AMY-UNI-92ad344a,O=C(CCl)c1c(O)c(C(=O)C2CNc3ccc(F)cc3C2)n2ccccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by already submitted compounds looking at fragalysis and then made changes to achieve a better 1-click docking score, this got a best score of -7. 8",,,,,,,,,,FALSE,FALSE,3.469327008,0.83655286,,,14/03/2021,,,-1,6,FALSE,10,1,184,31,31,DOCKING,14.27,10.6515125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AMY-UNI-7a9b5e6e-1,AMY-UNI-7a9b5e6e,O=C(CCl)c1c(O)c(C(=O)C2COc3cc(O)c(F)cc3C2)n2ccccc12,,Amy Knowles,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed a core structure inspired by already submitted compounds looking at fragalysis and then made changes to achieve a better 1-click docking score, this got a best score of -8. 2",,,,,,,,,,FALSE,FALSE,3.553226592,0.93062794,,,15/03/2021,,,-1,6,FALSE,10,1,184,31,31,DOCKING,14.27,10.6515125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ba7e64f2-1,EDJ-MED-ba7e64f2,O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential metabolites of CVD-0013192 / MAT-POS-b3e365b9-1 used for standards in Met id,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.923775461,0,0,,15/03/2021,,,-1,6,FALSE,770,3,88,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ba7e64f2-2,EDJ-MED-ba7e64f2,O=C(Nc1c[nH]c(=O)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential metabolites of CVD-0013192 / MAT-POS-b3e365b9-1 used for standards in Met id,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.801723538,0,0,,15/03/2021,,,-1,6,FALSE,770,3,88,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ba7e64f2-3,EDJ-MED-ba7e64f2,O=C(Nc1c(=O)[nH]cc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential metabolites of CVD-0013192 / MAT-POS-b3e365b9-1 used for standards in Met id,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.976815846,0.2405335,1,,15/03/2021,,,-1,6,FALSE,770,3,88,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3bb57da2-1,PET-UNK-3bb57da2,CS(=O)(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs elaborate the methyl of PET-UNK-29afea89-2 with the aim of making productive contact with the relatively non-polar S1' subsite while controlling lipophilicity. One of the sulfonyl oxygens in each of the first two designs appears to be able to accept a hydrogen bond from the side chain of N142 The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure and its crystallographic ligand from A-chain of P0157 (2) Crystallographic ligand (MAT-POS-de59a476-4) from B-chain of aligned P0187 crystal structure (3) Binding mode generated for PET-UNK-29afea89-2 according to protocol for current submission (4) Binding modes generated for designs from PET-UNK-824b5c6a submission according to protocol for current submission (5) Binding modes generated for designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.483305067,0.32983917,2,,15/03/2021,,,-1,6,FALSE,620,4,1056,156,156,MANUAL_POSSIBLY,25.40575758,14.69013636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3bb57da2-2,PET-UNK-3bb57da2,CN(C)S(=O)(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs elaborate the methyl of PET-UNK-29afea89-2 with the aim of making productive contact with the relatively non-polar S1' subsite while controlling lipophilicity. One of the sulfonyl oxygens in each of the first two designs appears to be able to accept a hydrogen bond from the side chain of N142 The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure and its crystallographic ligand from A-chain of P0157 (2) Crystallographic ligand (MAT-POS-de59a476-4) from B-chain of aligned P0187 crystal structure (3) Binding mode generated for PET-UNK-29afea89-2 according to protocol for current submission (4) Binding modes generated for designs from PET-UNK-824b5c6a submission according to protocol for current submission (5) Binding modes generated for designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.570238659,0.32930484,2,,15/03/2021,,,-1,6,FALSE,620,4,1056,156,156,MANUAL_POSSIBLY,25.40575758,14.69013636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3bb57da2-3,PET-UNK-3bb57da2,COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs elaborate the methyl of PET-UNK-29afea89-2 with the aim of making productive contact with the relatively non-polar S1' subsite while controlling lipophilicity. One of the sulfonyl oxygens in each of the first two designs appears to be able to accept a hydrogen bond from the side chain of N142 The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure and its crystallographic ligand from A-chain of P0157 (2) Crystallographic ligand (MAT-POS-de59a476-4) from B-chain of aligned P0187 crystal structure (3) Binding mode generated for PET-UNK-29afea89-2 according to protocol for current submission (4) Binding modes generated for designs from PET-UNK-824b5c6a submission according to protocol for current submission (5) Binding modes generated for designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.292361948,0.32634825,2,,15/03/2021,,,-1,6,FALSE,620,4,1056,156,156,MANUAL_POSSIBLY,25.40575758,14.69013636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3bb57da2-4,PET-UNK-3bb57da2,O=C(Nc1cncc2ccccc12)[C@]1(OCCOC2CC2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs elaborate the methyl of PET-UNK-29afea89-2 with the aim of making productive contact with the relatively non-polar S1' subsite while controlling lipophilicity. One of the sulfonyl oxygens in each of the first two designs appears to be able to accept a hydrogen bond from the side chain of N142 The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure and its crystallographic ligand from A-chain of P0157 (2) Crystallographic ligand (MAT-POS-de59a476-4) from B-chain of aligned P0187 crystal structure (3) Binding mode generated for PET-UNK-29afea89-2 according to protocol for current submission (4) Binding modes generated for designs from PET-UNK-824b5c6a submission according to protocol for current submission (5) Binding modes generated for designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.397256005,0.3268182,2,,16/03/2021,,,-1,6,FALSE,620,4,1056,156,156,MANUAL_POSSIBLY,25.40575758,14.69013636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d9b6304e-1,ALP-POS-d9b6304e,CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cc(=O)[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ugi x quinolone. Quinolines Ugis,,,,,,,,,,FALSE,FALSE,3.361527009,0.18046099,1,,16/03/2021,,,-1,6,FALSE,893,2,77,27,27,MANUAL_POSSIBLY,6.512857143,20.8153,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-1,FAW-UNI-22767737,NC1=NC2NC=CC2C=C1NC(=O)Oc1cncc(Cl)c1,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,4.409761512,1,,,16/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-2,FAW-UNI-22767737,NC1=NC2CNCCC2C=C1NC(=O)Oc1cncc(Cl)c1,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,4.14780993,0.9499106,,,16/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-3,FAW-UNI-22767737,CN(C(=O)Oc1cncc(Cl)c1)C1=CC2NCC3CC(C)(C)OC3C2N=C1N,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,4.932738793,1,,,16/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-4,FAW-UNI-22767737,Nc1cnc2c(c1C(=O)NC(=O)Oc1cncc(Cl)c1)C=CNC2,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,3.384535066,0.31794798,4,,16/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-5,FAW-UNI-22767737,Nc1cnc2cncc(Cl)c2c1C(=O)NC(=O)Oc1cncc(Cl)c1,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,2.987846621,0.36295027,4,,17/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-6,FAW-UNI-22767737,CN(C(=O)Oc1cncc(Cl)c1)C(=O)c1c(N)cnc2cncc(Cl)c12,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,3.130235259,0.35414192,4,,17/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-7,FAW-UNI-22767737,CC(=O)Nc1nc2c(N)ncc(Cl)c2c2c1NC(C(C)=O)N(c1cncc(Cl)c1)C2=O,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,3.915223969,0.7020001,,,17/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-8,FAW-UNI-22767737,Nc1nc2cnc(Cl)c(F)c2c2c1C(=O)N(c1cncc(Cl)c1)CC2,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,3.109868819,0.6386256,,,17/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-9,FAW-UNI-22767737,CC(=O)Nc1nc2cnc(F)c(Cl)c2c2c1C(N)C(C(C)=O)N(c1cncc(Cl)c1)C2=O,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,4.198035734,0.9389859,,,17/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAW-UNI-22767737-10,FAW-UNI-22767737,CC(=O)C1C(N)c2cnc3cnccc3c2C(=O)N1c1cncc(Cl)c1,,Fawziyah Valli,FALSE,FALSE,FALSE,FALSE,FALSE,Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7. 5 to -9. 1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i. e. Lipinski's rule),,,,,,,,,,FALSE,FALSE,3.83145365,0.6713,,,17/03/2021,,,-1,6,FALSE,10,10,532,87,87,DOCKING,7.289415584,9.104701948,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-58fba2bc-1,RAL-THA-58fba2bc,O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,Add polarity to increase solubility and reduce clearance. Intermediate and very simple analogs for a reductive amination library. Also the intermediates from an amide coupling library,31.4,4.503070352,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.166956,0.23503822,1,18/03/2021,18/03/2021,23/03/2021,14/04/2021,6,6,FALSE,217,5,379,156,156,MANUAL_POSSIBLY,55.80987261,25.30280828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-58fba2bc-2,RAL-THA-58fba2bc,O=C(O)COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Add polarity to increase solubility and reduce clearance.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303249549,0.32784227,2,,18/03/2021,,,-1,6,FALSE,217,5,59,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-58fba2bc-3,RAL-THA-58fba2bc,O=C(Nc1cncc2ccccc12)C1(CCO)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Add polarity to increase solubility and reduce clearance.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.218929033,0.16620532,1,,18/03/2021,,,-1,6,FALSE,217,5,59,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-58fba2bc-4,RAL-THA-58fba2bc,O=C(Nc1cncc2ccccc12)C1(OCCO)CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Add polarity to increase solubility and reduce clearance.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.313621727,0.32633436,2,,18/03/2021,,,-1,6,FALSE,217,5,59,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-d0478d18-1,ZHA-UNK-d0478d18,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,by docking simulation with 6LU7 find this structure maybe have the anti-Mpro activity.,,,,,,,,,,FALSE,FALSE,2.825486723,0,0,,18/03/2021,,,-1,6,FALSE,1878,1,88,13,13,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-1,ZHA-UNK-6154d07a,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,4.589099386,0,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-2,ZHA-UNK-6154d07a,CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,6.715090538,0.23978953,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-3,ZHA-UNK-6154d07a,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,3.599144875,0,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-4,ZHA-UNK-6154d07a,CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,5.296484996,1,,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-5,ZHA-UNK-6154d07a,C=C1C(C(C)CC/C=C(/C)C(=O)O)CCC2(C)C3=C(CC12)C1(C)CCC(=O)C(C)(C)C1CC3,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,4.909126663,1,,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-6,ZHA-UNK-6154d07a,CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,4.560103222,0,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-7,ZHA-UNK-6154d07a,CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(O)C(C)(C)O4)CCC23C)C1(C)C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,4.794753801,1,,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-8,ZHA-UNK-6154d07a,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,4.587374734,0,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-9,ZHA-UNK-6154d07a,CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,5.530324875,0,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-10,ZHA-UNK-6154d07a,CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,7.239821288,1,,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-11,ZHA-UNK-6154d07a,COC(=O)C12CCC3(C)C4CC(C)(CC3C1=CC(=O)C1C3(C)CCC(O)C(C)(C)C3CCC12C)C(=O)O4,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,6.008074708,1,,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-12,ZHA-UNK-6154d07a,CC(C)=CCc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1O)C=CC(C)(C)O4,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,3.355964629,0.5757119,,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-13,ZHA-UNK-6154d07a,CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,4.561081046,0,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-14,ZHA-UNK-6154d07a,CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,5.319831586,1,,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-15,ZHA-UNK-6154d07a,CC(C)=CCCC1(C)CCC2(C)C3CCC4(C)C(C)C(=O)CCC4C3(C)CCC2(C)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,4.91105542,0.21972246,0,,18/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-16,ZHA-UNK-6154d07a,CC1(C)OCC2(COC(OCC3OC(OCC4C5CCC(C5)C4(C)C)C(O)C(O)C3O)C2O)O1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,6.354812994,0.30789265,0,,19/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-17,ZHA-UNK-6154d07a,CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,5.566446086,0.21972246,0,,19/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-18,ZHA-UNK-6154d07a,CC1OC(OC2C(CO)OC(OCC3OC(OC4CCC5(C)C(CCC6(C)C5C=CC57OCC8(CCC(C)(C)CC85)C(O)CC67C)C4(C)CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,7.704106483,0,0,,19/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ZHA-UNK-6154d07a-19,ZHA-UNK-6154d07a,COC1CC(OC2C(O)CC(OC3C(C)OC(OC4CCC5(C)C(=CC(O)C6C(=O)OC7COC8(C)OC=C(CCC65)C78)C4)CC3OC)OC2C)OC(C)C1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,docking by auto dock vina.,,,,,,,,,,FALSE,FALSE,6.748216261,1,,,19/03/2021,,,-1,6,FALSE,1878,19,28,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-993cdc78-1,MAT-POS-993cdc78,CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.352598064,0,0,,19/03/2021,,17/03/2021,6,6,FALSE,862,2,47,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-993cdc78-2,MAT-POS-993cdc78,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.352598064,0,0,,19/03/2021,,17/03/2021,6,6,FALSE,862,2,47,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-1,BEN-DND-a02b439d,O=C(Nc1cncc2ccccc12)[C@@H]1CN(CC(F)(F)F)Cc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.193582598,0.3207326,3,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-2,BEN-DND-a02b439d,CC(C)(O)CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.209835345,0.35993344,3,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-3,BEN-DND-a02b439d,COCCN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.043887733,0.3143945,3,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-4,BEN-DND-a02b439d,CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2ncc3ccccn23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.404022996,0.34341198,2,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-5,BEN-DND-a02b439d,O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.401378015,0.29326308,2,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-6,BEN-DND-a02b439d,O=C(Nc1ncc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.43569039,0.31530896,3,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-7,BEN-DND-a02b439d,O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.333598082,0.31547374,3,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-8,BEN-DND-a02b439d,CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.304806528,0.3147907,2,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-9,BEN-DND-a02b439d,O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.299285708,0.2873244,2,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-10,BEN-DND-a02b439d,CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)c2c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.230767992,0.3884849,4,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-11,BEN-DND-a02b439d,CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.246302405,0.3991885,4,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-12,BEN-DND-a02b439d,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)Cc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.401926195,0.4634873,4,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-13,BEN-DND-a02b439d,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CNCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.442840821,0.45295367,4,,19/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-14,BEN-DND-a02b439d,O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.020263922,0.28486916,2,,20/03/2021,,,-1,6,FALSE,270,16,347,61,61,MANUAL,10.82757576,12.38345758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a02b439d-15,BEN-DND-a02b439d,CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Potency boost and investigation inspired by MAT-POS-3ccb8ef6-1. Note these ar all assigned as the ""S"" enantiomer - this is not an error! This is the matching conformation with the ""R"" in our most potent compounds, but the S and R assignments are now swapped due to a reprioritization around the ciral centre linked to a more proximal N and O atom. Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.035368527,0.3132339,2,,20/03/2021,,,-1,6,FALSE,270,16,943,384,384,MANUAL_POSSIBLY,140.9652231,37.12223648,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-34fc7f90-1,BEN-DND-34fc7f90,O=C(Nc1cncc2cnccc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.285277384,0.31526455,3,,20/03/2021,,,-1,6,FALSE,270,7,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-34fc7f90-2,BEN-DND-34fc7f90,O=C(Nc1cncc2ccncc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.279775461,0.34915674,3,,20/03/2021,,,-1,6,FALSE,270,7,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-34fc7f90-3,BEN-DND-34fc7f90,CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.255872269,0.3475069,3,,20/03/2021,,,-1,6,FALSE,270,7,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-34fc7f90-4,BEN-DND-34fc7f90,CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.261225492,0.31579888,2,,20/03/2021,,,-1,6,FALSE,270,7,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-34fc7f90-5,BEN-DND-34fc7f90,Cc1cc2c(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)cncc2cn1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.358814681,0.36419192,4,,20/03/2021,,,-1,6,FALSE,270,7,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-34fc7f90-6,BEN-DND-34fc7f90,O=C(Nc1cncc2ccncc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.246892769,0.31564742,2,,20/03/2021,,,-1,6,FALSE,270,7,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-34fc7f90-7,BEN-DND-34fc7f90,O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Further lipophilicity reduction for MAT-POS-3ccb8ef6-1 via quinazolines - additional chloro to mitigate the potency hit,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.252394692,0.28501248,2,,20/03/2021,,,-1,6,FALSE,270,7,121,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d58dbb53-1,MIC-UNK-d58dbb53,O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCCS2(=O)=O)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Stiffer variants of PET-UNK-4880b143-1 hopefully reaching lipophilic region of P1' pocket. Sulfolane is cheap, so building blocks needed there could be easily available",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.02200003,0.36806276,2,,20/03/2021,,,-1,6,FALSE,287,3,170,23,23,MANUAL_POSSIBLY,10.22692308,11.56899231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d58dbb53-2,MIC-UNK-d58dbb53,O=C(Nc1cncc2ccccc12)[C@@]1(OC2CCS(=O)(=O)C2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Stiffer variants of PET-UNK-4880b143-1 hopefully reaching lipophilic region of P1' pocket. Sulfolane is cheap, so building blocks needed there could be easily available",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.811186323,0.367933,2,,20/03/2021,,,-1,6,FALSE,287,3,170,23,23,MANUAL_POSSIBLY,10.22692308,11.56899231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-d58dbb53-3,MIC-UNK-d58dbb53,O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCS(=O)(=O)C2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Stiffer variants of PET-UNK-4880b143-1 hopefully reaching lipophilic region of P1' pocket. Sulfolane is cheap, so building blocks needed there could be easily available",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.829773147,0.36780164,2,,20/03/2021,,,-1,6,FALSE,287,3,170,23,23,MANUAL_POSSIBLY,10.22692308,11.56899231,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-FED-19b1f86d-1,MIC-FED-19b1f86d,C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C,,Micael Davi Lima De Oliveira,FALSE,FALSE,FALSE,FALSE,FALSE,"At the moment, only the molecular docking approach was performed using the AutoDock Vina 1. 1. 2 algorithm, considering partial flexibility in the receiver and all degrees of rotational freedom in the ligand. The. pdb file contains the 63 phytochemical structures of the Amazonian Flora that have a great anti-inflammatory potential and that could minimize the symptoms of COVID-19. Our fear is about the specificity of interaction, as we do not know if they are in fact efficient in modulating viral receptors",,,,,,,,,,FALSE,FALSE,4.739399857,0.23025851,0,,20/03/2021,,,-1,6,FALSE,4,4,510,82,82,DOCKING,20.49817087,11.9759655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-FED-19b1f86d-2,MIC-FED-19b1f86d,C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C,,Micael Davi Lima De Oliveira,FALSE,FALSE,FALSE,FALSE,FALSE,"At the moment, only the molecular docking approach was performed using the AutoDock Vina 1. 1. 2 algorithm, considering partial flexibility in the receiver and all degrees of rotational freedom in the ligand. The. pdb file contains the 63 phytochemical structures of the Amazonian Flora that have a great anti-inflammatory potential and that could minimize the symptoms of COVID-19. Our fear is about the specificity of interaction, as we do not know if they are in fact efficient in modulating viral receptors",,,,,,,,,,FALSE,FALSE,5.57885296,0.23978953,0,,20/03/2021,,,-1,6,FALSE,4,4,510,82,82,DOCKING,20.49817087,11.9759655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-FED-19b1f86d-3,MIC-FED-19b1f86d,CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C,,Micael Davi Lima De Oliveira,FALSE,FALSE,FALSE,FALSE,FALSE,"At the moment, only the molecular docking approach was performed using the AutoDock Vina 1. 1. 2 algorithm, considering partial flexibility in the receiver and all degrees of rotational freedom in the ligand. The. pdb file contains the 63 phytochemical structures of the Amazonian Flora that have a great anti-inflammatory potential and that could minimize the symptoms of COVID-19. Our fear is about the specificity of interaction, as we do not know if they are in fact efficient in modulating viral receptors",,,,,,,,,,FALSE,FALSE,4.587587838,0.48773694,2,,20/03/2021,,,-1,6,FALSE,4,4,510,82,82,DOCKING,20.49817087,11.9759655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-FED-19b1f86d-4,MIC-FED-19b1f86d,CN(CCCCNC(=O)/C=C/c1ccccc1)CCCNC(=O)/C=C/c1ccccc1,,Micael Davi Lima De Oliveira,FALSE,FALSE,FALSE,FALSE,FALSE,"At the moment, only the molecular docking approach was performed using the AutoDock Vina 1. 1. 2 algorithm, considering partial flexibility in the receiver and all degrees of rotational freedom in the ligand. The. pdb file contains the 63 phytochemical structures of the Amazonian Flora that have a great anti-inflammatory potential and that could minimize the symptoms of COVID-19. Our fear is about the specificity of interaction, as we do not know if they are in fact efficient in modulating viral receptors",,,,,,,,,,FALSE,FALSE,2.260856011,0.13260567,1,,20/03/2021,,,-1,6,FALSE,4,4,510,82,82,DOCKING,20.49817087,11.9759655,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-1,KAD-UNI-cb0f2bbc,O=C1CN(c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CCN1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.468832708,0.24647869,2,,20/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-2,KAD-UNI-cb0f2bbc,O=C1CN(c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CC(=O)N1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.518216168,0.24740887,2,,20/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-3,KAD-UNI-cb0f2bbc,Cn1nnc(CNC(=O)OC(C)(C)C)c1CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.800630435,0.25021532,2,,20/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-4,KAD-UNI-cb0f2bbc,Cn1c(N2CCCCC2)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.716956689,0.31985843,3,,21/03/2021,,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-5,KAD-UNI-cb0f2bbc,CNC(=O)COc1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OC,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.392778997,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-6,KAD-UNI-cb0f2bbc,NC(=O)c1ccn(-c2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)n1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.601055729,0.24120536,2,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-7,KAD-UNI-cb0f2bbc,CC1(n2cc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)CCS(=O)(=O)C1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,4.144545946,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-8,KAD-UNI-cb0f2bbc,O=C(Nc1cncc2ccccc12)[C@]1(CNCc2c(N3CCOCC3)nc3ccccn3c2=O)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.688841361,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-9,KAD-UNI-cb0f2bbc,COc1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OCC(N)=O,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.37610253,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-10,KAD-UNI-cb0f2bbc,CC(C)(C)OC(=O)NC(CCO)CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.831783066,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-11,KAD-UNI-cb0f2bbc,O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.969704649,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-12,KAD-UNI-cb0f2bbc,CC(C)(C)OC(=O)N1CC(=O)N2CCOCC2(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,4.24822142,0.28329942,2,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-13,KAD-UNI-cb0f2bbc,Cn1c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)nc2c1c(=O)[nH]c(=O)n2C,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.669133299,0.24213347,2,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-14,KAD-UNI-cb0f2bbc,COC(=O)c1cnc(Cn2ccc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)cn1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.739897339,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-15,KAD-UNI-cb0f2bbc,O=C(Nc1cncc2ccccc12)[C@]1(CNCc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.594927017,0.24816123,2,,21/03/2021,,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-16,KAD-UNI-cb0f2bbc,COc1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc(OC)c1OCC(N)=O,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.478645806,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-17,KAD-UNI-cb0f2bbc,Cc1nn(C)c(N2CCOCC2)c1CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,,FALSE,FALSE,3.615871363,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-18,KAD-UNI-cb0f2bbc,O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.513261663,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-19,KAD-UNI-cb0f2bbc,O=C1COc2ncc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2N1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.679612427,0.24799378,2,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-20,KAD-UNI-cb0f2bbc,Cn1cc(N2CCC(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library. More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.861646062,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,147,59,59,MANUAL_POSSIBLY,18.08724138,20.9420931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-21,KAD-UNI-cb0f2bbc,Cn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.904030366,0.32289675,3,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-22,KAD-UNI-cb0f2bbc,O=C1c2ccccc2C(=O)N1CCNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.364892245,0,0,,21/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-23,KAD-UNI-cb0f2bbc,CNS(=O)(=O)c1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F,,Kadi Saar,FALSE,TRUE,TRUE,TRUE,FALSE,ML-docking - reductive amination library,36,4.443697499,,,,,,,,FALSE,FALSE,3.464028157,0,0,22/03/2021,22/03/2021,30/03/2021,07/07/2021,7,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-cb0f2bbc-24,KAD-UNI-cb0f2bbc,O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cn(CC3CCOC3)nn2)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,ML-docking - reductive amination library,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.901579407,0,0,,22/03/2021,30/03/2021,,-1,6,FALSE,109,25,42,5,5,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8c422e11-1,PET-UNK-8c422e11,CC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from the PET-UNK-bb7ffe78 submission. Designs 1 and 3 of PET-UNK-bb7ffe78 have been difluorinated on the benzylic carbon of the alkyl substituent. This is expected to help protect the P2 phenyl from metabolism (protection may extend to the methylene that links the the P2 benzene ring to the amide carbonyl) but I would not anticipate gains in potency to result from this structural modification. Design 2 of PET-UNK-bb7ffe78 has been modified by substituting (1) H or (2) methyl for one of the fluorines of the CF3O substituent. These designs have been included for their potential to lead to increased potency The PDB file contains (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Designs 1-4 from current submission (design 3 is actually a re-submission of MIC-UNK-16ccb665-1 and labelled as such in the pdb file associated with this submission). Binding modes for previous and current designs given in pdb file have been energy-minimized (MMFF94S) using szybki (OpenEye). I would recommend awaiting assay results for the three designs (all of which have been ordered) of the PET-UNK-bb7ffe78 submission before committing to synthesis of the designs in the current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.341583324,0.1952389,2,,22/03/2021,,,-1,6,FALSE,620,3,1239,192,192,MANUAL,14.63585643,12.99500718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8c422e11-2,PET-UNK-8c422e11,CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from the PET-UNK-bb7ffe78 submission. Designs 1 and 3 of PET-UNK-bb7ffe78 have been difluorinated on the benzylic carbon of the alkyl substituent. This is expected to help protect the P2 phenyl from metabolism (protection may extend to the methylene that links the the P2 benzene ring to the amide carbonyl) but I would not anticipate gains in potency to result from this structural modification. Design 2 of PET-UNK-bb7ffe78 has been modified by substituting (1) H or (2) methyl for one of the fluorines of the CF3O substituent. These designs have been included for their potential to lead to increased potency The PDB file contains (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Designs 1-4 from current submission (design 3 is actually a re-submission of MIC-UNK-16ccb665-1 and labelled as such in the pdb file associated with this submission). Binding modes for previous and current designs given in pdb file have been energy-minimized (MMFF94S) using szybki (OpenEye). I would recommend awaiting assay results for the three designs (all of which have been ordered) of the PET-UNK-bb7ffe78 submission before committing to synthesis of the designs in the current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.473939711,0.24490353,3,,22/03/2021,,,-1,6,FALSE,620,3,1239,192,192,MANUAL,14.63585643,12.99500718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8c422e11-4,PET-UNK-8c422e11,CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from the PET-UNK-bb7ffe78 submission. Designs 1 and 3 of PET-UNK-bb7ffe78 have been difluorinated on the benzylic carbon of the alkyl substituent. This is expected to help protect the P2 phenyl from metabolism (protection may extend to the methylene that links the the P2 benzene ring to the amide carbonyl) but I would not anticipate gains in potency to result from this structural modification. Design 2 of PET-UNK-bb7ffe78 has been modified by substituting (1) H or (2) methyl for one of the fluorines of the CF3O substituent. These designs have been included for their potential to lead to increased potency The PDB file contains (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Designs 1-4 from current submission (design 3 is actually a re-submission of MIC-UNK-16ccb665-1 and labelled as such in the pdb file associated with this submission). Binding modes for previous and current designs given in pdb file have been energy-minimized (MMFF94S) using szybki (OpenEye). I would recommend awaiting assay results for the three designs (all of which have been ordered) of the PET-UNK-bb7ffe78 submission before committing to synthesis of the designs in the current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.422633072,0.1979092,2,,22/03/2021,,,-1,6,FALSE,620,3,1239,192,192,MANUAL,14.63585643,12.99500718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-1,KAD-UNI-877d7bed,NC(=O)C(O)(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)c1ccccc1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.63332681,0.20306644,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-2,KAD-UNI-877d7bed,NS(=O)(=O)c1ccc(OCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,,FALSE,FALSE,3.166546589,0.15977028,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-3,KAD-UNI-877d7bed,CC1(C)O[C@@H]2[C@@H](COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,,FALSE,FALSE,4.44782709,0.28557307,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-4,KAD-UNI-877d7bed,Cn1c(=O)c2c(ncn2CCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)n(C)c1=O,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,,FALSE,FALSE,3.469195234,0.15685967,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-5,KAD-UNI-877d7bed,CS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cn1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,,FALSE,FALSE,3.369382628,0.16492155,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-6,KAD-UNI-877d7bed,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCOC3CCS(=O)(=O)CC3)cc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.430053228,0.16081601,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-7,KAD-UNI-877d7bed,Cc1cc(=O)n2nc(COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)nc2[nH]1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.639198074,0.15597823,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-8,KAD-UNI-877d7bed,CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.193992614,0.15622273,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-9,KAD-UNI-877d7bed,Cn1cc(CN2CC2COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cn1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.892888086,0.32888937,2,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-10,KAD-UNI-877d7bed,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(=O)N3CCOCC3)cc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194572337,0.15766428,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-11,KAD-UNI-877d7bed,CC(C)(O)C1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.642301979,0.1999412,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-12,KAD-UNI-877d7bed,O=C1NC(=O)C(CCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)N1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.630578654,0.20408598,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-13,KAD-UNI-877d7bed,NS(=O)(=O)c1ccc(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)cc1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,,FALSE,FALSE,3.18750314,0.16207823,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-14,KAD-UNI-877d7bed,O=C(CCNC(=O)C(F)(F)F)COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411951347,0.16442123,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-15,KAD-UNI-877d7bed,O=C(COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12)Nc1cnccn1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.230076862,0.15756671,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-16,KAD-UNI-877d7bed,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCN3C(=O)CCC3=O)cc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.237933614,0.15775566,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-17,KAD-UNI-877d7bed,N#CC1(NC(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CCC1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.356837288,0.15676194,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-18,KAD-UNI-877d7bed,O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCS(=O)(=O)CCCO)cc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.338394393,0.16214205,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-19,KAD-UNI-877d7bed,NS(=O)(=O)c1cc(COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)no1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.500075749,0.16299921,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-877d7bed-20,KAD-UNI-877d7bed,COC(=O)C1=NOC(C)(COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)C1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,O-alkylation library.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.891732917,0.20890674,1,,22/03/2021,,,-1,6,FALSE,109,20,23,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6314f867-1,PET-UNK-6314f867,N#Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline nitrogen 'communicates' more effectively with C6 than C5, C7 or C8 and the hydrogen bond basicity (and proton basicity) is more sensitive to the effects of substitution at this position than at the other positions. Design 1 of the submission moves the electron-withdrawing cyano substituent of BEN-DND-c852c98b-1 from C6 to C7 with a view to redirecting its effects from the isoquinoline nitrogen to its own ring (reducing electron density with a view to protecting against metabolism). Designs 2 and 3 of the submission substitute ADA-UCB-6c2cb422-1 at C7 and C5 respectively with cyano. The substitution pattern in design 3 is analogous to that in the quinolone MAT-POS-3b536971-1 and may confer similar advantages. Design 3 places the 5-cyano substituent in a position where it may protect the benzylic methylene from metabolism to some extent but this also means that it would be likely to clash with a chromane ring The PDB file contains (1) Protein structure from x11612 (2) MAT-POS-b3e365b9-1 ligand from x11612 (3) Designs 1-3 from current submission. Binding modes for current designs given in pdb file have been energy-minimized (MMFF94S) using szybki (OpenEye",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.978215022,0.26340336,2,,22/03/2021,,,-1,6,FALSE,620,4,1188,184,184,MANUAL_POSSIBLY,18.50820513,13.5939359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6314f867-2,PET-UNK-6314f867,N#Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,"Isoquinoline nitrogen 'communicates' more effectively with C6 than C5, C7 or C8 and the hydrogen bond basicity (and proton basicity) is more sensitive to the effects of substitution at this position than at the other positions. Design 1 of the submission moves the electron-withdrawing cyano substituent of BEN-DND-c852c98b-1 from C6 to C7 with a view to redirecting its effects from the isoquinoline nitrogen to its own ring (reducing electron density with a view to protecting against metabolism). Designs 2 and 3 of the submission substitute ADA-UCB-6c2cb422-1 at C7 and C5 respectively with cyano. The substitution pattern in design 3 is analogous to that in the quinolone MAT-POS-3b536971-1 and may confer similar advantages. Design 3 places the 5-cyano substituent in a position where it may protect the benzylic methylene from metabolism to some extent but this also means that it would be likely to clash with a chromane ring The PDB file contains (1) Protein structure from x11612 (2) MAT-POS-b3e365b9-1 ligand from x11612 (3) Designs 1-3 from current submission. Binding modes for current designs given in pdb file have been energy-minimized (MMFF94S) using szybki (OpenEye.",9,5.045757491,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.168793619,0.18077183,2,22/03/2021,22/03/2021,07/08/2021,12/09/2021,8,6,FALSE,620,4,2389,979,,MANUAL_POSSIBLY,357.960084,65.84956555,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6314f867-3,PET-UNK-6314f867,N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline nitrogen 'communicates' more effectively with C6 than C5, C7 or C8 and the hydrogen bond basicity (and proton basicity) is more sensitive to the effects of substitution at this position than at the other positions. Design 1 of the submission moves the electron-withdrawing cyano substituent of BEN-DND-c852c98b-1 from C6 to C7 with a view to redirecting its effects from the isoquinoline nitrogen to its own ring (reducing electron density with a view to protecting against metabolism). Designs 2 and 3 of the submission substitute ADA-UCB-6c2cb422-1 at C7 and C5 respectively with cyano. The substitution pattern in design 3 is analogous to that in the quinolone MAT-POS-3b536971-1 and may confer similar advantages. Design 3 places the 5-cyano substituent in a position where it may protect the benzylic methylene from metabolism to some extent but this also means that it would be likely to clash with a chromane ring The PDB file contains (1) Protein structure from x11612 (2) MAT-POS-b3e365b9-1 ligand from x11612 (3) Designs 1-3 from current submission. Binding modes for current designs given in pdb file have been energy-minimized (MMFF94S) using szybki (OpenEye",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.292215297,0.17219247,2,,22/03/2021,,,-1,6,FALSE,620,4,1188,184,184,MANUAL_POSSIBLY,18.50820513,13.5939359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-93b30032-1,ROD-UFR-93b30032,O=S(=O)(c1cc2c(cc1OCc1ccccc1)OCO2)N1CCOCC1,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,2.141254793,0.1488538,1,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-74bef589-1,ROD-UFR-74bef589,O=S(=O)(Nc1cc2c(cc1OCc1ccccc1)OCO2)c1ccccc1,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,1.959306682,0.1669011,2,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-86d8d6a3-1,ROD-UFR-86d8d6a3,O=S(=O)(Nc1ccccc1)c1cc2c(cc1OCc1ccccc1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,1.979487013,0.16426028,2,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-d767f115-1,ROD-UFR-d767f115,CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,2.058925555,0.16607991,2,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-9b69e111-1,ROD-UFR-9b69e111,Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,2.058330082,0.054125313,0,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-d5063330-1,ROD-UFR-d5063330,CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3OC)CC1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,2.275301251,0.17674707,2,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-0ea09143-1,ROD-UFR-0ea09143,CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3Cl)CC1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,2.407399255,0.16469297,2,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-7c6582a7-1,ROD-UFR-7c6582a7,CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ncccn3)CC1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,2.42976324,0.16385126,2,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROD-UFR-87309d29-1,ROD-UFR-87309d29,O=C(O)CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2,,Rodolfo Do Couto Maia,FALSE,TRUE,TRUE,TRUE,FALSE,"This compound is part of our current efforts to optimize (hit-to-lead phase) hit compound LASSBio-1945, a hit with IC50=16 micromolar against MPRO in the RapidFire assay",,,,,,,,,,FALSE,FALSE,2.258248795,0.16241914,2,,22/03/2021,,18/05/2021,6,6,FALSE,18,1,171,27,27,MANUAL_POSSIBLY,13.33344828,13.78662414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-9c80c481-1,ALP-POS-9c80c481,CNC(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Enamine synthesis byproduct,,,,P0845,P0845,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.35091706,0,0,,22/03/2021,,24/03/2021,6,6,FALSE,893,1,29,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-2,KAD-UNI-b13decd3,Cn1c(N2CCCC2)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)n(C)c1=O,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,,FALSE,FALSE,3.707838883,0.24631283,2,,22/03/2021,30/03/2021,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-3,KAD-UNI-b13decd3,NS(=O)(=O)c1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.304253717,0.2347807,2,,22/03/2021,30/03/2021,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-4,KAD-UNI-b13decd3,NS(=O)(=O)c1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F,,Kadi Saar,FALSE,TRUE,TRUE,TRUE,FALSE,More reductive aminations.,27.3,4.563837353,,,,,,,,FALSE,FALSE,3.440732628,0.28022984,2,22/03/2021,22/03/2021,30/03/2021,07/07/2021,7,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-5,KAD-UNI-b13decd3,O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cn(CC3CCCO3)nn2)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.840538886,0,0,,22/03/2021,30/03/2021,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-6,KAD-UNI-b13decd3,CN(CCO)c1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.526071905,0,0,,22/03/2021,30/03/2021,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-7,KAD-UNI-b13decd3,CC(=O)OCCn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.536951206,0.25447407,2,,22/03/2021,30/03/2021,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-8,KAD-UNI-b13decd3,COC(=O)CCc1nocc1CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,TRUE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702654422,0.3394924,3,,22/03/2021,30/03/2021,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-9,KAD-UNI-b13decd3,CS(=O)(=O)c1ccc(S(C)(=O)=O)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,,FALSE,FALSE,3.565652636,0.33146766,3,,22/03/2021,,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-10,KAD-UNI-b13decd3,COc1nc2ncc(CNC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2n1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.720635711,0.282395,2,,22/03/2021,,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-11,KAD-UNI-b13decd3,CS(=O)(=O)CCn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,,FALSE,FALSE,3.587380746,0.24073465,2,,22/03/2021,,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAD-UNI-b13decd3-12,KAD-UNI-b13decd3,NC(=O)COc1ccccc1CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Kadi Saar,FALSE,FALSE,FALSE,FALSE,FALSE,More reductive aminations.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.339444632,0.23803689,2,,22/03/2021,,,-1,6,FALSE,109,11,28,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-6238d354-1,FRA-DIA-6238d354,CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"Blend of two potent sulfones, one ~100nM, the other ~520nM. And wang on that senational 80nM quaternary methoxy while we're at it",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.54354322,0.8234995,,,22/03/2021,,,-1,6,FALSE,18,2,132,23,23,MANUAL_POSSIBLY,5.197391304,11.75863913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FRA-DIA-6238d354-2,FRA-DIA-6238d354,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2c1,,Frank Von Delft,TRUE,FALSE,FALSE,FALSE,FALSE,"Blend of two potent sulfones, one ~100nM, the other ~520nM. And wang on that senational 80nM quaternary methoxy while we're at it",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.226579673,0.24845289,2,,22/03/2021,,,-1,6,FALSE,18,2,132,23,23,MANUAL_POSSIBLY,5.197391304,11.75863913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-4987d2cd-1,DAR-DIA-4987d2cd,Nc1c(N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)c(=O)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide substitution of sulfonamide from MAT-POS-dd3ad2b5-4 to branch between Asn142 and Gln189 plus 5 membered analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.230598208,0.3250908,3,,22/03/2021,,,-1,6,FALSE,837,4,126,16,16,MANUAL_POSSIBLY,44.53857143,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-4987d2cd-2,DAR-DIA-4987d2cd,O=C(Nc1cncc2ccccc12)C1CN(c2c(O)c(=O)c2=O)Cc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide substitution of sulfonamide from MAT-POS-dd3ad2b5-4 to branch between Asn142 and Gln189 plus 5 membered analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.286933173,0.28752214,3,,22/03/2021,,,-1,6,FALSE,837,4,126,16,16,MANUAL_POSSIBLY,44.53857143,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-4987d2cd-3,DAR-DIA-4987d2cd,Nc1c(N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)c(=O)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide substitution of sulfonamide from MAT-POS-dd3ad2b5-4 to branch between Asn142 and Gln189 plus 5 membered analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.252144343,0.3644693,3,,22/03/2021,,,-1,6,FALSE,837,4,126,16,16,MANUAL_POSSIBLY,44.53857143,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-4987d2cd-4,DAR-DIA-4987d2cd,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CN1c1c(O)c(=O)c1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Squaramide substitution of sulfonamide from MAT-POS-dd3ad2b5-4 to branch between Asn142 and Gln189 plus 5 membered analogues,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.282472307,0.35359132,3,,22/03/2021,,,-1,6,FALSE,837,4,126,16,16,MANUAL_POSSIBLY,44.53857143,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-11ebe265-1,MAT-POS-11ebe265,O=C1NC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccc(F)cc12,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Attempt to make spirocycle coupling easier by coupling to isoquinoline with an EWG,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.694507163,0.23721395,2,,22/03/2021,23/03/2021,,-1,6,FALSE,862,1,84,13,13,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-45b13633-1,MAT-POS-45b13633,NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediate and very simple analogs for a reductive amination library. Also the intermediates from an amide coupling library. Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.186117791,0.1619176,1,,22/03/2021,30/03/2021,,-1,6,FALSE,862,7,481,198,198,MANUAL_POSSIBLY,71.78256281,27.70996533,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-45b13633-2,MAT-POS-45b13633,CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Intermediate and very simple analogs for a reductive amination library. Also the intermediates from an amide coupling library. Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,10.5,4.978810701,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.231440275,0,0,23/03/2021,23/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,7,481,198,198,MANUAL_POSSIBLY,71.78256281,27.70996533,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-45b13633-3,MAT-POS-45b13633,CN(C)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Intermediate and very simple analogs for a reductive amination library. Also the intermediates from an amide coupling library. Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,11.5,4.93930216,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.240390808,0,0,23/03/2021,23/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,7,481,198,198,MANUAL_POSSIBLY,71.78256281,27.70996533,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-45b13633-5,MAT-POS-45b13633,COC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Intermediate and very simple analogs for a reductive amination library. Also the intermediates from an amide coupling library,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.183011551,0.2540598,2,,23/03/2021,23/03/2021,,-1,6,FALSE,862,7,127,18,18,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-1,EDJ-MED-841e0cf0,CO[C@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.461266166,0.8242814,,,23/03/2021,,,-1,6,FALSE,770,9,99,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-2,EDJ-MED-841e0cf0,CO[C@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.492685665,0.82183194,,,23/03/2021,,,-1,6,FALSE,770,9,99,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-3,EDJ-MED-841e0cf0,CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.46518656,0.76577663,,,23/03/2021,30/03/2021,,-1,6,FALSE,770,9,99,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-4,EDJ-MED-841e0cf0,C[C@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.442459501,0.34989443,3,,23/03/2021,,,-1,6,FALSE,770,9,99,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-5,EDJ-MED-841e0cf0,O=C(Nc1cncc2ccc(F)cc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.275255581,0.25520447,2,,23/03/2021,,,-1,6,FALSE,770,9,99,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-6,EDJ-MED-841e0cf0,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.244850782,0.25593877,2,,23/03/2021,,,-1,6,FALSE,770,9,99,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-7,EDJ-MED-841e0cf0,CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29947106,0.25469255,2,,23/03/2021,,,-1,6,FALSE,770,9,99,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-841e0cf0-8,EDJ-MED-841e0cf0,C[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Targetting permeability/potency/metabolism sweet spot using MAT-POS-dd3ad2b5-4 as a key structure. Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.463588494,0.3681634,3,,23/03/2021,,,-1,6,FALSE,770,9,289,122,122,MANUAL_POSSIBLY,40.58931624,24.15004188,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5d7c542f-1,PET-UNK-5d7c542f,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Two C7-substituted analogs of PET-UNK-29afea89-2 intended to address potential metabolic instability of isoquinoline. Three analogs of PET-UNK-4880b143-1 to map SAR (including a vinyl sulfone to target catalytic cysteine) Design 1 moves the C6-fluoro substituent of EDJ-MED-611d11e7-4 to C7 and I do not anticipate that this transformation will result in significant loss of potency. Design 2 is more speculative but likely to provide more protection against metabolic turnover (and more likely to compromise potency). PET-UNK-4880b143-1 is currently being synthesized and it could be an idea to wait until assay results are available for that compound before committing to synthesis of Designs 3-5. The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure from energy-minimized complex with PET-UNK-4880b143-1 (2) Crystallographic ligand (PET-UNK-29afea89-2) from A-chain of P0157 (3) Crystallographic ligand (the fragment AAR-POS-d2a4d1df-1) from aligned x0072 crystal structure (4) Updated binding mode generated for PET-UNK-4880b143-1 (5) Binding modes generated for the five designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.31795211,0.32864228,2,,23/03/2021,,,-1,6,FALSE,620,5,1377,194,194,MANUAL_POSSIBLY,18.58576324,14.25977227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5d7c542f-2,PET-UNK-5d7c542f,CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Two C7-substituted analogs of PET-UNK-29afea89-2 intended to address potential metabolic instability of isoquinoline. Three analogs of PET-UNK-4880b143-1 to map SAR (including a vinyl sulfone to target catalytic cysteine) Design 1 moves the C6-fluoro substituent of EDJ-MED-611d11e7-4 to C7 and I do not anticipate that this transformation will result in significant loss of potency. Design 2 is more speculative but likely to provide more protection against metabolic turnover (and more likely to compromise potency). PET-UNK-4880b143-1 is currently being synthesized and it could be an idea to wait until assay results are available for that compound before committing to synthesis of Designs 3-5. The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure from energy-minimized complex with PET-UNK-4880b143-1 (2) Crystallographic ligand (PET-UNK-29afea89-2) from A-chain of P0157 (3) Crystallographic ligand (the fragment AAR-POS-d2a4d1df-1) from aligned x0072 crystal structure (4) Updated binding mode generated for PET-UNK-4880b143-1 (5) Binding modes generated for the five designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.410887154,0.3892626,4,,23/03/2021,,,-1,6,FALSE,620,5,1377,194,194,MANUAL_POSSIBLY,18.58576324,14.25977227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5d7c542f-3,PET-UNK-5d7c542f,CN(C)S(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Two C7-substituted analogs of PET-UNK-29afea89-2 intended to address potential metabolic instability of isoquinoline. Three analogs of PET-UNK-4880b143-1 to map SAR (including a vinyl sulfone to target catalytic cysteine) Design 1 moves the C6-fluoro substituent of EDJ-MED-611d11e7-4 to C7 and I do not anticipate that this transformation will result in significant loss of potency. Design 2 is more speculative but likely to provide more protection against metabolic turnover (and more likely to compromise potency). PET-UNK-4880b143-1 is currently being synthesized and it could be an idea to wait until assay results are available for that compound before committing to synthesis of Designs 3-5. The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure from energy-minimized complex with PET-UNK-4880b143-1 (2) Crystallographic ligand (PET-UNK-29afea89-2) from A-chain of P0157 (3) Crystallographic ligand (the fragment AAR-POS-d2a4d1df-1) from aligned x0072 crystal structure (4) Updated binding mode generated for PET-UNK-4880b143-1 (5) Binding modes generated for the five designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.521779352,0.3298485,2,,23/03/2021,,,-1,6,FALSE,620,5,1377,194,194,MANUAL_POSSIBLY,18.58576324,14.25977227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5d7c542f-4,PET-UNK-5d7c542f,NS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Two C7-substituted analogs of PET-UNK-29afea89-2 intended to address potential metabolic instability of isoquinoline. Three analogs of PET-UNK-4880b143-1 to map SAR (including a vinyl sulfone to target catalytic cysteine) Design 1 moves the C6-fluoro substituent of EDJ-MED-611d11e7-4 to C7 and I do not anticipate that this transformation will result in significant loss of potency. Design 2 is more speculative but likely to provide more protection against metabolic turnover (and more likely to compromise potency). PET-UNK-4880b143-1 is currently being synthesized and it could be an idea to wait until assay results are available for that compound before committing to synthesis of Designs 3-5. The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure from energy-minimized complex with PET-UNK-4880b143-1 (2) Crystallographic ligand (PET-UNK-29afea89-2) from A-chain of P0157 (3) Crystallographic ligand (the fragment AAR-POS-d2a4d1df-1) from aligned x0072 crystal structure (4) Updated binding mode generated for PET-UNK-4880b143-1 (5) Binding modes generated for the five designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.47239611,0.3268169,2,,23/03/2021,,,-1,6,FALSE,620,5,1377,194,194,MANUAL_POSSIBLY,18.58576324,14.25977227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5d7c542f-5,PET-UNK-5d7c542f,C=CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Two C7-substituted analogs of PET-UNK-29afea89-2 intended to address potential metabolic instability of isoquinoline. Three analogs of PET-UNK-4880b143-1 to map SAR (including a vinyl sulfone to target catalytic cysteine) Design 1 moves the C6-fluoro substituent of EDJ-MED-611d11e7-4 to C7 and I do not anticipate that this transformation will result in significant loss of potency. Design 2 is more speculative but likely to provide more protection against metabolic turnover (and more likely to compromise potency). PET-UNK-4880b143-1 is currently being synthesized and it could be an idea to wait until assay results are available for that compound before committing to synthesis of Designs 3-5. The A-chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) was used for modeling and the side chain of N142 has been rotated by 180 degrees to assess potential hydrogen bond donation to the sulfonyl oxygens of the first two designs. The pdb file associated with this submission includes (1) Protein structure from energy-minimized complex with PET-UNK-4880b143-1 (2) Crystallographic ligand (PET-UNK-29afea89-2) from A-chain of P0157 (3) Crystallographic ligand (the fragment AAR-POS-d2a4d1df-1) from aligned x0072 crystal structure (4) Updated binding mode generated for PET-UNK-4880b143-1 (5) Binding modes generated for the five designs in current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614853993,0.32765502,2,,23/03/2021,,,-1,6,FALSE,620,5,1377,194,194,MANUAL_POSSIBLY,18.58576324,14.25977227,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e76d113-1,VLA-UNK-8e76d113,N#Cc1c(F)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Exploiting some additive SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.403404457,0.4351945,4,,23/03/2021,,,-1,6,FALSE,146,4,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e76d113-2,VLA-UNK-8e76d113,N#Cc1c(Cl)c(Cl)cc2c1NCC[C@H]2C(=O)Nc1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Exploiting some additive SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.38844162,0.46484432,4,,23/03/2021,,,-1,6,FALSE,146,4,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e76d113-3,VLA-UNK-8e76d113,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(F)c2C#N,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Exploiting some additive SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.730998011,0.68724716,,,23/03/2021,,,-1,6,FALSE,146,4,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e76d113-4,VLA-UNK-8e76d113,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2c1cc(Cl)c(Cl)c2C#N,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Exploiting some additive SAR,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.716947542,0.76829433,,,23/03/2021,,,-1,6,FALSE,146,4,30,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-1,EDJ-MED-670ad2ee,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.461266166,0.8242814,,,23/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-2,EDJ-MED-670ad2ee,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.492685665,0.82183194,,,23/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-3,EDJ-MED-670ad2ee,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.46518656,0.7628578,,,23/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-4,EDJ-MED-670ad2ee,C[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.442459501,0.3501579,3,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-5,EDJ-MED-670ad2ee,O=C(Nc1cncc2ccc(F)cc12)[C@H]1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.275255581,0.25402194,2,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-6,EDJ-MED-670ad2ee,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.275255581,0.25402194,2,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-7,EDJ-MED-670ad2ee,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.244850782,0.25579202,2,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-8,EDJ-MED-670ad2ee,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.244850782,0.25579202,2,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-9,EDJ-MED-670ad2ee,CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29947106,0.25469255,2,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-10,EDJ-MED-670ad2ee,CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29947106,0.25469255,2,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-670ad2ee-12,EDJ-MED-670ad2ee,C[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Enantiomers for design EDJ-MED-841e0cf0.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.463588494,0.3681634,3,,24/03/2021,,,-1,6,FALSE,770,11,42,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5b0345c3-1,VLA-UNK-5b0345c3,COc1cccc2[nH]c(C(=O)N3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"P4 extensions based on potent antivirals GC373 and PF-00835231. Manifold suggests that amides are accessible in two step synthesis, whereas the sulfonamides may be a bit more involved https://cen. acs. org/pharmaceuticals/drug-discovery/Pfizers-novel-COVID-19-antiviral/98/web/2020/09 & https://www. nature. com/articles/s41467-020-18096-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.167055875,0.23389564,2,,24/03/2021,,,-1,6,FALSE,146,4,345,45,45,MANUAL_POSSIBLY,24.41208333,13.84104167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5b0345c3-2,VLA-UNK-5b0345c3,O=C(Nc1cncc2ccccc12)[C@@H]1CN(C(=O)OCc2ccccc2)Cc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"P4 extensions based on potent antivirals GC373 and PF-00835231. Manifold suggests that amides are accessible in two step synthesis, whereas the sulfonamides may be a bit more involved https://cen. acs. org/pharmaceuticals/drug-discovery/Pfizers-novel-COVID-19-antiviral/98/web/2020/09 & https://www. nature. com/articles/s41467-020-18096-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.919821226,0.18481714,1,,24/03/2021,,,-1,6,FALSE,146,4,345,45,45,MANUAL_POSSIBLY,24.41208333,13.84104167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5b0345c3-3,VLA-UNK-5b0345c3,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)OCc2ccccc2)Cc2ccc(Cl)cc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"P4 extensions based on potent antivirals GC373 and PF-00835231. Manifold suggests that amides are accessible in two step synthesis, whereas the sulfonamides may be a bit more involved https://cen. acs. org/pharmaceuticals/drug-discovery/Pfizers-novel-COVID-19-antiviral/98/web/2020/09 & https://www. nature. com/articles/s41467-020-18096-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.212369,0.396369,4,,24/03/2021,,,-1,6,FALSE,146,4,345,45,45,MANUAL_POSSIBLY,24.41208333,13.84104167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5b0345c3-4,VLA-UNK-5b0345c3,COc1cccc2[nH]c(S(=O)(=O)N3Cc4ccc(Cl)cc4[C@H](C(=O)Nc4cncc5ccccc45)C3)cc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"P4 extensions based on potent antivirals GC373 and PF-00835231. Manifold suggests that amides are accessible in two step synthesis, whereas the sulfonamides may be a bit more involved https://cen. acs. org/pharmaceuticals/drug-discovery/Pfizers-novel-COVID-19-antiviral/98/web/2020/09 & https://www. nature. com/articles/s41467-020-18096-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.317503964,0.26763794,2,,24/03/2021,,,-1,6,FALSE,146,4,345,45,45,MANUAL_POSSIBLY,24.41208333,13.84104167,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-c3f66fb2-1,RYA-UNI-c3f66fb2,O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(Cl)cc1,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,Own docking done on Mcule. com with a score of -7. 9.,,,,,,,,,Ugi,FALSE,FALSE,2.807668622,0.2051051,1,,24/03/2021,,,-1,6,FALSE,10,1,53,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-f4a878f6-1,RYA-UNI-f4a878f6,O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccnc1,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,Own docking done on Mcule. com with score -7. 4.,,,,,,,,,Ugi,FALSE,FALSE,2.90255902,0.21853717,1,,24/03/2021,,,-1,6,FALSE,10,1,48,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-011d65ab-1,RYA-UNI-011d65ab,Cc1noc(Oc2cc(Cl)cc(CC(=O)Nc3cnccc3Cl)c2)n1,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,Own docking done on Mcule. com score -7. 7.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.668011583,0.16184942,2,,24/03/2021,,,-1,6,FALSE,10,1,43,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-9b5114df-1,RYA-UNI-9b5114df,O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,own docking done on Mcule. com with score of -8. 8.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.715136118,0.23235978,1,,24/03/2021,,,-1,6,FALSE,10,1,51,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-da6d17ea-1,RYA-UNI-da6d17ea,O=C(Oc1cncc(Cl)c1)c1cc(Cl)cc2[nH]ccc12,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,own docking done on Mcule. com with score of -7. 3.,,,,,,,,,activated-ester,FALSE,FALSE,2.390850208,0.08959678,1,,24/03/2021,,,-1,6,FALSE,10,1,51,11,11,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-6f4cba40-1,RYA-UNI-6f4cba40,O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cc(Cl)cc2[nH]ccc12,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,own docking done with a score of -8. 0.,,,,,,,,,,FALSE,FALSE,2.157533314,0.086904824,1,,24/03/2021,,,-1,6,FALSE,10,1,40,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-14580791-1,RYA-UNI-14580791,O=C(Nc1cncc2ccccc12)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,own docking done with a score of -7. 3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.197267374,0.0885204,1,,24/03/2021,,,-1,6,FALSE,10,1,40,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-f0c985f9-1,RYA-UNI-f0c985f9,O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,own docking done with a score of -8. 3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.886995108,0.23245405,1,,24/03/2021,,,-1,6,FALSE,10,1,40,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RYA-UNI-8a7f7a0d-1,RYA-UNI-8a7f7a0d,O=C1CC(Oc2cc(Cl)cc(N(C(=O)Nc3cncc4ccccc34)c3ccc(Cl)cc3)c2)N1,,Ryan Gerrard,FALSE,FALSE,FALSE,FALSE,FALSE,own docking done with a score of -9. 3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.240870365,0.3293933,3,,24/03/2021,,,-1,6,FALSE,10,1,40,9,9,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6e4c80cf-1,RAL-THA-6e4c80cf,COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Carbamate analogs of MAT-POS-dd3ad2b5-4. Thiazole analog is based on ritonavir, a carbamate derivative, and a marketed drug. Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.224,6.649751982,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.956901193,0.23926298,2,25/03/2021,25/03/2021,30/03/2021,21/04/2021,6,6,FALSE,217,6,591,242,242,MANUAL_POSSIBLY,87.37066667,29.554125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6e4c80cf-2,RAL-THA-6e4c80cf,CCOC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Carbamate analogs of MAT-POS-dd3ad2b5-4. Thiazole analog is based on ritonavir, a carbamate derivative, and a marketed drug. Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.236,6.627087997,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.940181709,0.238628,2,25/03/2021,25/03/2021,30/03/2021,28/04/2021,6,6,FALSE,217,6,591,242,242,MANUAL_POSSIBLY,87.37066667,29.554125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6e4c80cf-3,RAL-THA-6e4c80cf,O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2cncs2)Cc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Carbamate analogs of MAT-POS-dd3ad2b5-4. Thiazole analog is based on ritonavir, a carbamate derivative, and a marketed drug.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.279834982,0.23659402,2,,25/03/2021,,,-1,6,FALSE,217,6,126,17,17,MANUAL_POSSIBLY,10.87454545,13.56140909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-6e4c80cf-4,RAL-THA-6e4c80cf,O=C(Nc1cncc2ccccc12)C1CN(C(=O)OCc2ccccn2)Cc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Carbamate analogs of MAT-POS-dd3ad2b5-4. Thiazole analog is based on ritonavir, a carbamate derivative, and a marketed drug.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.065375072,0.2366139,2,,25/03/2021,,,-1,6,FALSE,217,6,126,17,17,MANUAL_POSSIBLY,10.87454545,13.56140909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-1fcbaeee-1,CHE-UNK-1fcbaeee,C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)C2CNc3ccccc32)c1,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Attaching covalent warheads to the amide on different skeletons,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.617643777,0.35724264,2,,25/03/2021,,,-1,6,FALSE,12,5,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-1fcbaeee-2,CHE-UNK-1fcbaeee,C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cncc3ccccc23)c1,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Attaching covalent warheads to the amide on different skeletons,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.237105174,0.27859688,2,,25/03/2021,,,-1,6,FALSE,12,5,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-1fcbaeee-3,CHE-UNK-1fcbaeee,C=CC(=O)c1ccc(N(C(=O)C2CCOc3ccccc32)c2cncc3ccccc23)cc1,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Attaching covalent warheads to the amide on different skeletons,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.191039309,0.3176573,3,,25/03/2021,,,-1,6,FALSE,12,5,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-1fcbaeee-4,CHE-UNK-1fcbaeee,C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Attaching covalent warheads to the amide on different skeletons,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.245155995,0.31599575,3,,25/03/2021,,,-1,6,FALSE,12,5,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-1fcbaeee-5,CHE-UNK-1fcbaeee,C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)C2CCNC2)c1,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Attaching covalent warheads to the amide on different skeletons,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.467228427,0.29860273,1,,25/03/2021,,,-1,6,FALSE,12,5,65,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-eaa804fd-1,VLA-UNK-eaa804fd,COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Revisiting quinolinone series with dichloro and a replacement attempt to indolone,,,,,,,,,,FALSE,FALSE,2.631212595,0.15905106,1,,25/03/2021,,,-1,6,FALSE,146,5,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-eaa804fd-2,VLA-UNK-eaa804fd,COc1ccc(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Revisiting quinolinone series with dichloro and a replacement attempt to indolone,,,,,,,,,,FALSE,FALSE,2.9749189,0.25119418,2,,25/03/2021,,,-1,6,FALSE,146,5,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-eaa804fd-3,VLA-UNK-eaa804fd,COc1cc(Cl)c(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Revisiting quinolinone series with dichloro and a replacement attempt to indolone,,,,,,,,,quinolones,FALSE,FALSE,2.277121332,0.34602186,3,,25/03/2021,,,-1,6,FALSE,146,5,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-eaa804fd-4,VLA-UNK-eaa804fd,COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1C(=O)Nc2cccc(OC)c21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Revisiting quinolinone series with dichloro and a replacement attempt to indolone,,,,,,,,,,FALSE,FALSE,2.878182213,0.23109145,2,,26/03/2021,,,-1,6,FALSE,146,5,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-eaa804fd-5,VLA-UNK-eaa804fd,COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Revisiting quinolinone series with dichloro and a replacement attempt to indolone,,,,,,,,,,FALSE,FALSE,3.060072031,0.2521621,2,,26/03/2021,,,-1,6,FALSE,146,5,83,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-009f762b-1,EDJ-MED-009f762b,Cn1ccc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)n1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Reductive amination with proximate hydrogen bond accepting groups to improve solubility and potency. Additionally electron poor heterocycles should reduce the pKa of the tetrahydroisoquinoline ring basic nitrogen, reducing the hERG and possible dopamine and opioid receptor secondary pharmacology risks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.251661803,0,0,,26/03/2021,30/03/2021,,-1,6,FALSE,770,5,304,39,39,MANUAL_POSSIBLY,25.39666667,14.76383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-009f762b-2,EDJ-MED-009f762b,Cc1nc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)cs1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Reductive amination with proximate hydrogen bond accepting groups to improve solubility and potency. Additionally electron poor heterocycles should reduce the pKa of the tetrahydroisoquinoline ring basic nitrogen, reducing the hERG and possible dopamine and opioid receptor secondary pharmacology risks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194197255,0,0,,26/03/2021,30/03/2021,,-1,6,FALSE,770,5,304,39,39,MANUAL_POSSIBLY,25.39666667,14.76383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-009f762b-3,EDJ-MED-009f762b,Cn1cc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)nn1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Reductive amination with proximate hydrogen bond accepting groups to improve solubility and potency. Additionally electron poor heterocycles should reduce the pKa of the tetrahydroisoquinoline ring basic nitrogen, reducing the hERG and possible dopamine and opioid receptor secondary pharmacology risks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.308634211,0.2551092,2,,26/03/2021,30/03/2021,,-1,6,FALSE,770,5,304,39,39,MANUAL_POSSIBLY,25.39666667,14.76383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-009f762b-4,EDJ-MED-009f762b,Cc1nc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)c[nH]1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Reductive amination with proximate hydrogen bond accepting groups to improve solubility and potency. Additionally electron poor heterocycles should reduce the pKa of the tetrahydroisoquinoline ring basic nitrogen, reducing the hERG and possible dopamine and opioid receptor secondary pharmacology risks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.506777188,0.25387424,2,,26/03/2021,30/03/2021,,-1,6,FALSE,770,5,304,39,39,MANUAL_POSSIBLY,25.39666667,14.76383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-009f762b-5,EDJ-MED-009f762b,CN(C)C(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Reductive amination with proximate hydrogen bond accepting groups to improve solubility and potency. Additionally electron poor heterocycles should reduce the pKa of the tetrahydroisoquinoline ring basic nitrogen, reducing the hERG and possible dopamine and opioid receptor secondary pharmacology risks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.13410757,0.25729954,2,,26/03/2021,,,-1,6,FALSE,770,5,304,39,39,MANUAL_POSSIBLY,25.39666667,14.76383333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-49566573-1,PET-UNK-49566573,CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs (tertiary amides) are closely related to the PET-UNK-4880b143-1 design (a sulfone) and they are intended to make non-polar contact with the S1' region while presenting polarity to solvent (or HB donors of oxyanion hole) Designs 1/2 have also been submitted as their 6-fluoro (isoquinoline) analogs (designs 3/4). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains (1) Protein structure from energy-minimized complex with design 1 (2) Crystallographic ligand (PET-UNK-29afea89-2) (3) Binding mode generated previously for PET-UNK-4880b143-1 (4) The four designs (not in submission order). I would not expect the the hydrogen bond between the tertiary amide O and the N142 side chain NH2 to contribute significantly to affinity and may be an artifact (if this is the case, the tertiary amide O should still be exposed to solvent)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.399216124,0.327274,2,,26/03/2021,,,-1,6,FALSE,620,4,1039,157,157,MANUAL_POSSIBLY,20.60984848,14.1995303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-49566573-2,PET-UNK-49566573,O=C(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs (tertiary amides) are closely related to the PET-UNK-4880b143-1 design (a sulfone) and they are intended to make non-polar contact with the S1' region while presenting polarity to solvent (or HB donors of oxyanion hole) Designs 1/2 have also been submitted as their 6-fluoro (isoquinoline) analogs (designs 3/4). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains (1) Protein structure from energy-minimized complex with design 1 (2) Crystallographic ligand (PET-UNK-29afea89-2) (3) Binding mode generated previously for PET-UNK-4880b143-1 (4) The four designs (not in submission order). I would not expect the the hydrogen bond between the tertiary amide O and the N142 side chain NH2 to contribute significantly to affinity and may be an artifact (if this is the case, the tertiary amide O should still be exposed to solvent)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.353586869,0.3273843,2,,26/03/2021,,,-1,6,FALSE,620,4,1039,157,157,MANUAL_POSSIBLY,20.60984848,14.1995303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-49566573-3,PET-UNK-49566573,CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs (tertiary amides) are closely related to the PET-UNK-4880b143-1 design (a sulfone) and they are intended to make non-polar contact with the S1' region while presenting polarity to solvent (or HB donors of oxyanion hole) Designs 1/2 have also been submitted as their 6-fluoro (isoquinoline) analogs (designs 3/4). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains (1) Protein structure from energy-minimized complex with design 1 (2) Crystallographic ligand (PET-UNK-29afea89-2) (3) Binding mode generated previously for PET-UNK-4880b143-1 (4) The four designs (not in submission order). I would not expect the the hydrogen bond between the tertiary amide O and the N142 side chain NH2 to contribute significantly to affinity and may be an artifact (if this is the case, the tertiary amide O should still be exposed to solvent)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.501589278,0.32729545,2,,26/03/2021,,,-1,6,FALSE,620,4,1039,157,157,MANUAL_POSSIBLY,20.60984848,14.1995303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-49566573-4,PET-UNK-49566573,O=C(CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21)N1CCC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs (tertiary amides) are closely related to the PET-UNK-4880b143-1 design (a sulfone) and they are intended to make non-polar contact with the S1' region while presenting polarity to solvent (or HB donors of oxyanion hole) Designs 1/2 have also been submitted as their 6-fluoro (isoquinoline) analogs (designs 3/4). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains (1) Protein structure from energy-minimized complex with design 1 (2) Crystallographic ligand (PET-UNK-29afea89-2) (3) Binding mode generated previously for PET-UNK-4880b143-1 (4) The four designs (not in submission order). I would not expect the the hydrogen bond between the tertiary amide O and the N142 side chain NH2 to contribute significantly to affinity and may be an artifact (if this is the case, the tertiary amide O should still be exposed to solvent)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.45483341,0.327779,2,,27/03/2021,,,-1,6,FALSE,620,4,1039,157,157,MANUAL_POSSIBLY,20.60984848,14.1995303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1e7f2e90-1,PET-UNK-1e7f2e90,N#CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The single design in this submission is 'pharmacophoric' in that it attempts to mimic the beta-lactam carbonyl O of ALP-POS-3b848b35-2 with nitrile N The nature of the interaction between beta-lactam carbonyl O and the S4 region is something of a mystery (even when examining the protein structure). The nitrile has been built onto the previously generated binding mode for PET-UNK-bb7ffe78-3 and the binding mode for the design has not been energy minimized. The pdb file associated with this submission contains: (1) Protein structure from x10789 (2) TRY-UNI-2eddb1ff-7 ligand from x10789 (3) Fragment AAR-POS-d2a4d1df-2 from x0104 (4) Single design from current submission,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.335058928,0.11253632,1,,27/03/2021,,,-1,6,FALSE,620,1,677,101,101,MANUAL_POSSIBLY,17.8669697,14.06789394,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-162c14b2-1,PET-UNK-162c14b2,N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,TRUE,FALSE,FALSE,FALSE,The two designs in this submission consist of two structurally related (the second is a fluoro analog of the first) tetrahydroisoquinolines in which the basic nitrogen is substituted with cyanomethyl. The pKa of aminoacetonitrile is 5. 3 ( https://doi. org/10. 1021/jo01098a603 ) which should keep lysosomal accumulation under control while preventing secondary pharmacology associated with basic centers. This submission can be seen as a supplement to Ed Griffen's EDJ-MED-009f762b submission The A-chain of X11612 (crystallographic ligand: MAT-POS-b3e365b9-1) was used for modeling (MMFF94S using szybki; N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains [1] Protein structure from energy-minimized complex with design 1 [2] Crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding modes generated for S-enantiomers of MAT-POS-dd3ad2b5-4 and MAT-POS-dd3ad2b5-2 (both ligands appear to accept HB from Q189 side chain) [4] Binding modes generated for designs 1 and 2 (neither ligand appears to accept HB from Q189 side chain),,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.103636725,0.23150024,2,,27/03/2021,30/03/2021,,-1,6,FALSE,620,2,1103,156,156,MANUAL_POSSIBLY,21.61392216,14.68963533,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-162c14b2-2,PET-UNK-162c14b2,N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The two designs in this submission consist of two structurally related (the second is a fluoro analog of the first) tetrahydroisoquinolines in which the basic nitrogen is substituted with cyanomethyl. The pKa of aminoacetonitrile is 5. 3 ( https://doi. org/10. 1021/jo01098a603 ) which should keep lysosomal accumulation under control while preventing secondary pharmacology associated with basic centers. This submission can be seen as a supplement to Ed Griffen's EDJ-MED-009f762b submission The A-chain of X11612 (crystallographic ligand: MAT-POS-b3e365b9-1) was used for modeling (MMFF94S using szybki; N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains [1] Protein structure from energy-minimized complex with design 1 [2] Crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding modes generated for S-enantiomers of MAT-POS-dd3ad2b5-4 and MAT-POS-dd3ad2b5-2 (both ligands appear to accept HB from Q189 side chain) [4] Binding modes generated for designs 1 and 2 (neither ligand appears to accept HB from Q189 side chain),,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.219924462,0.25428167,2,,27/03/2021,,,-1,6,FALSE,620,2,1103,156,156,MANUAL_POSSIBLY,21.61392216,14.68963533,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-96f51285-1,MAT-POS-96f51285,COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates that were shipped versions of originally enantiopure designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.272802923,0.3284358,2,,27/03/2021,,24/03/2021,6,6,FALSE,862,6,72,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-96f51285-2,MAT-POS-96f51285,COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates that were shipped versions of originally enantiopure designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.39051117,0.40338495,4,,27/03/2021,,24/03/2021,6,6,FALSE,862,6,72,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-96f51285-3,MAT-POS-96f51285,COc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates that were shipped versions of originally enantiopure designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.998848613,0.29277956,2,,27/03/2021,,24/03/2021,6,6,FALSE,862,6,72,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-96f51285-4,MAT-POS-96f51285,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates that were shipped versions of originally enantiopure designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.130195343,0,0,,27/03/2021,,24/03/2021,6,6,FALSE,862,6,72,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-96f51285-5,MAT-POS-96f51285,O=C(Nc1cncc2ccc(F)cc12)C1CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Racemates that were shipped versions of originally enantiopure designs,,,,P0831,P0831,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.033557301,0.29126292,2,,27/03/2021,,24/03/2021,6,6,FALSE,862,6,72,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-96f51285-6,MAT-POS-96f51285,COc1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates that were shipped versions of originally enantiopure designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.087329133,0.35005984,2,,27/03/2021,,24/03/2021,6,6,FALSE,862,6,72,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-4,MAT-POS-e6dd326d,CS(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,3.87,5.412289035,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314849502,0,0,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-5,MAT-POS-e6dd326d,CN(C)S(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,2.73,5.563837353,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415632506,0.23669337,2,28/03/2021,28/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-6,MAT-POS-e6dd326d,COC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,0.573,6.241845378,,P1200,P1200,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.244093383,0.24897742,2,28/03/2021,28/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-7,MAT-POS-e6dd326d,CCOC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.235741952,0.33354703,3,,28/03/2021,,,-1,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-8,MAT-POS-e6dd326d,C=CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,0.871,6.059981845,,P1073,P1073,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.344064224,0.13421519,0,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-9,MAT-POS-e6dd326d,CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,3.34,5.476253533,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.213301264,0,0,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-10,MAT-POS-e6dd326d,COC(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314847051,0.23429927,2,,28/03/2021,,,-1,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-11,MAT-POS-e6dd326d,O=C(O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.301249018,0.23368444,2,,28/03/2021,,,-1,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-12,MAT-POS-e6dd326d,CNC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.28077442,0.24636514,2,,28/03/2021,,,-1,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-13,MAT-POS-e6dd326d,CN(C)C(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,0.603,6.219682688,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.365373689,0,0,28/03/2021,28/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e6dd326d-14,MAT-POS-e6dd326d,Cn1ccnc1NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Simple extensions of the methylene linked N intermediate (first compound) that is available in large amounts,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.479404267,0.233816,2,,28/03/2021,,,-1,6,FALSE,862,11,110,16,16,MANUAL,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-ae827f53-1,CHE-UNK-ae827f53,C=CC(=O)c1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Modified designs with covalent warheads,,,,,,,,,,FALSE,FALSE,3.332030696,0.42631498,3,,28/03/2021,,,-1,6,FALSE,12,2,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-ae827f53-2,CHE-UNK-ae827f53,C=CC(=O)C([C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1)N(C)C,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Modified designs with covalent warheads,,,,,,,,,Ugi,FALSE,FALSE,3.618324111,0.5030847,3,,28/03/2021,,,-1,6,FALSE,12,2,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-35529387-1,CHE-UNK-35529387,C=CC(=O)c1c(NCC(=O)NCCc2cccc(F)c2)ccc2cc[nH]c12,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent inhibitors inspired by previous designs,,,,,,,,,,FALSE,FALSE,2.601783904,0.26534647,3,,28/03/2021,,,-1,6,FALSE,12,2,50,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-35529387-2,CHE-UNK-35529387,C=CC(=O)c1cc(NCC(=O)NCCc2cccc(F)c2)cc2cc[nH]c12,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent inhibitors inspired by previous designs,,,,,,,,,,FALSE,FALSE,2.559822865,0.26917216,3,,28/03/2021,,,-1,6,FALSE,12,2,50,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9bf1291a-1,PET-UNK-9bf1291a,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The submission consists of 5 analogs of EDJ-MED-670ad2ee-3 in which the tetrahydroisoquinoline N is capped (methylsufonyl: design 1; acetyl: designs 2/3) or is rendered less basic (designs 4/5) by the cyanomethyl substituent (pKa of 5. 3 has been reported for aminoacetonitrile in https://doi. org/10. 1021/jo01098a603 ). Hydrogen bond donation from the side chain NH of Q189 to the ligand is only likely for the N-acetyl analogs (designs 2/3). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains: [1] Protein structure from energy-minimized complex with design 2 [2] Crystallographic ligand (PET-UNK-29afea89-2) [3] Proposed binding mode for EDJ-MED-670ad2ee-3 [4] Proposed binding modes for designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.357966115,0.6782741,,,28/03/2021,,,-1,6,FALSE,620,5,900,133,133,MANUAL_POSSIBLY,19.14542553,15.4636234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9bf1291a-2,PET-UNK-9bf1291a,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The submission consists of 5 analogs of EDJ-MED-670ad2ee-3 in which the tetrahydroisoquinoline N is capped (methylsufonyl: design 1; acetyl: designs 2/3) or is rendered less basic (designs 4/5) by the cyanomethyl substituent (pKa of 5. 3 has been reported for aminoacetonitrile in https://doi. org/10. 1021/jo01098a603 ). Hydrogen bond donation from the side chain NH of Q189 to the ligand is only likely for the N-acetyl analogs (designs 2/3). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains: [1] Protein structure from energy-minimized complex with design 2 [2] Crystallographic ligand (PET-UNK-29afea89-2) [3] Proposed binding mode for EDJ-MED-670ad2ee-3 [4] Proposed binding modes for designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411288642,0.65275174,,,28/03/2021,,,-1,6,FALSE,620,5,900,133,133,MANUAL_POSSIBLY,19.14542553,15.4636234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9bf1291a-3,PET-UNK-9bf1291a,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The submission consists of 5 analogs of EDJ-MED-670ad2ee-3 in which the tetrahydroisoquinoline N is capped (methylsufonyl: design 1; acetyl: designs 2/3) or is rendered less basic (designs 4/5) by the cyanomethyl substituent (pKa of 5. 3 has been reported for aminoacetonitrile in https://doi. org/10. 1021/jo01098a603 ). Hydrogen bond donation from the side chain NH of Q189 to the ligand is only likely for the N-acetyl analogs (designs 2/3). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains: [1] Protein structure from energy-minimized complex with design 2 [2] Crystallographic ligand (PET-UNK-29afea89-2) [3] Proposed binding mode for EDJ-MED-670ad2ee-3 [4] Proposed binding modes for designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.301882064,0.6444774,,,28/03/2021,,,-1,6,FALSE,620,5,900,133,133,MANUAL_POSSIBLY,19.14542553,15.4636234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9bf1291a-4,PET-UNK-9bf1291a,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(CC#N)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The submission consists of 5 analogs of EDJ-MED-670ad2ee-3 in which the tetrahydroisoquinoline N is capped (methylsufonyl: design 1; acetyl: designs 2/3) or is rendered less basic (designs 4/5) by the cyanomethyl substituent (pKa of 5. 3 has been reported for aminoacetonitrile in https://doi. org/10. 1021/jo01098a603 ). Hydrogen bond donation from the side chain NH of Q189 to the ligand is only likely for the N-acetyl analogs (designs 2/3). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains: [1] Protein structure from energy-minimized complex with design 2 [2] Crystallographic ligand (PET-UNK-29afea89-2) [3] Proposed binding mode for EDJ-MED-670ad2ee-3 [4] Proposed binding modes for designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.574140724,0.6599372,,,28/03/2021,,,-1,6,FALSE,620,5,900,133,133,MANUAL_POSSIBLY,19.14542553,15.4636234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9bf1291a-5,PET-UNK-9bf1291a,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The submission consists of 5 analogs of EDJ-MED-670ad2ee-3 in which the tetrahydroisoquinoline N is capped (methylsufonyl: design 1; acetyl: designs 2/3) or is rendered less basic (designs 4/5) by the cyanomethyl substituent (pKa of 5. 3 has been reported for aminoacetonitrile in https://doi. org/10. 1021/jo01098a603 ). Hydrogen bond donation from the side chain NH of Q189 to the ligand is only likely for the N-acetyl analogs (designs 2/3). The A-chain of P0157 (ligand: PET-UNK-29afea89-2) was used to generate binding modes (MMFF94S using syzbki; isoquinoline N and secondary amide O constrained according to crystallographic ligand). The pdb file associated with the submission contains: [1] Protein structure from energy-minimized complex with design 2 [2] Crystallographic ligand (PET-UNK-29afea89-2) [3] Proposed binding mode for EDJ-MED-670ad2ee-3 [4] Proposed binding modes for designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.469606917,0.64798003,5,,28/03/2021,,,-1,6,FALSE,620,5,900,133,133,MANUAL_POSSIBLY,19.14542553,15.4636234,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-1,MAT-POS-4223bc15,CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.149,6.826813732,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.187337223,0,0,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-2,MAT-POS-4223bc15,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.14,6.853871964,,P1015,P1015,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.132384247,0.1566975,1,28/03/2021,28/03/2021,30/03/2021,21/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-3,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.31,6.508638306,,P1007,P1007,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.164463981,0,0,28/03/2021,28/03/2021,30/03/2021,21/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-4,MAT-POS-4223bc15,COCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.213,6.671620397,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.14377653,0.23414236,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-5,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CCO)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.232,6.634512015,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.169060905,0.23380928,2,28/03/2021,28/03/2021,30/03/2021,02/06/2021,7,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-6,MAT-POS-4223bc15,CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.213,6.671620397,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.05895636,0.23409688,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-7,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2COC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.246,6.609064893,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.313277054,0.2343993,2,28/03/2021,28/03/2021,30/03/2021,12/05/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-8,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCOC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.152,6.818156412,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.608124951,0.27415568,2,28/03/2021,28/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-9,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCCC2O)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.816139495,0.30414253,2,,28/03/2021,30/03/2021,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-10,MAT-POS-4223bc15,N#CC1CC(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.514677615,0.2344143,2,,28/03/2021,30/03/2021,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-11,MAT-POS-4223bc15,CC1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.0516,7.287350298,,P1062,P1062,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.474262619,0.27664757,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-12,MAT-POS-4223bc15,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.06,7.22184875,,P2017,P2017,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.489897144,0.234672,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-13,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CCC2O)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.823938975,0.3133455,2,,28/03/2021,30/03/2021,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-14,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CNC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.135,6.869666232,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323882396,0.23506135,2,28/03/2021,28/03/2021,30/03/2021,02/06/2021,7,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-15,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.274,6.562249437,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323609747,0,0,28/03/2021,28/03/2021,30/03/2021,02/06/2021,7,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-16,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCCC2CO)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",1.14,5.943095149,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.556727572,0.3588747,3,28/03/2021,28/03/2021,30/03/2021,18/05/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-17,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.487,6.312471039,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.94433055,0.23292163,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-18,MAT-POS-4223bc15,CN(C)C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.275,6.560667306,,P1010,P1010,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.038612645,0.23688008,2,28/03/2021,28/03/2021,30/03/2021,21/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-21,MAT-POS-4223bc15,O=C(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide.",8.43,5.074172425,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.943614077,0.23269986,2,28/03/2021,28/03/2021,30/03/2021,17/11/2021,8,6,FALSE,862,40,345,138,138,MANUAL_POSSIBLY,48.96208633,25.52572014,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-22,MAT-POS-4223bc15,COC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",1.55,5.809668302,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.969185231,0.23327221,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-23,MAT-POS-4223bc15,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.079,7.102372909,,P1090,P1090,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.978719058,0.23321219,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-24,MAT-POS-4223bc15,CN(C)C(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.896,6.04769199,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.019994841,0.2326509,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-25,MAT-POS-4223bc15,NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.119,6.924453039,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.975685231,0.23269366,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-26,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(CC(F)(F)F)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",3.41,5.467245621,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.087653358,0.23132502,2,28/03/2021,28/03/2021,30/03/2021,15/06/2021,7,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-27,MAT-POS-4223bc15,CC(C)(O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.104302514,0.23141856,2,,28/03/2021,30/03/2021,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-28,MAT-POS-4223bc15,COCCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",2.26,5.645891561,,P1202,P1202,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.934334547,0.23152323,2,28/03/2021,28/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-29,MAT-POS-4223bc15,CNC(=O)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.282575583,0.32346913,3,,28/03/2021,,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-30,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.217,6.663540266,,P0996,P0996,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.418849596,0.23269267,2,28/03/2021,28/03/2021,30/03/2021,21/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-31,MAT-POS-4223bc15,Cn1ncc(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)n1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.268,6.571865206,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.468572758,0,0,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-32,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(c2ncc[nH]2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.301041839,0.2324248,2,,28/03/2021,30/03/2021,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-33,MAT-POS-4223bc15,N#CCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.204,6.690369833,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.121940004,0.23303516,2,28/03/2021,28/03/2021,30/03/2021,06/05/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-34,MAT-POS-4223bc15,Cn1ccnc1N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.189748987,0.23162018,2,,28/03/2021,30/03/2021,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-35,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(C(=O)CCO)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.026806917,0.23429808,2,,28/03/2021,,,-1,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-36,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2cnco2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",1.07,5.970616222,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.237545236,0.23401156,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-37,MAT-POS-4223bc15,Cn1nncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.397,6.401209493,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314022171,0.23417641,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-38,MAT-POS-4223bc15,O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ncco2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.918,6.037157319,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.233072928,0.23471604,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-39,MAT-POS-4223bc15,Cc1nocc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.168,6.774690718,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.244606285,0.23323138,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-40,MAT-POS-4223bc15,Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.156,6.806875402,,P1079,P1079,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.148217489,0.23292787,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-4223bc15-41,MAT-POS-4223bc15,Cn1cncc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Library to build off secondary amine in ring, through diverse types of chemistry. The small, diverse sulfonamide library builds off the promising methyl sulfonamide",0.224,6.649751982,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.216767991,0.23275238,2,28/03/2021,28/03/2021,30/03/2021,28/04/2021,6,6,FALSE,862,40,166,24,24,MANUAL_POSSIBLY,14.03866667,10.98583333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5290f14d-1,ALP-POS-5290f14d,COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"methoxy + N-Ms. I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.357966115,0.6693293,,,28/03/2021,30/03/2021,,-1,6,FALSE,893,2,383,153,153,MANUAL_POSSIBLY,54.28830065,26.49928693,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-1,PET-UNK-1b92fa34,O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.12995834,0.322364,3,,28/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-2,PET-UNK-1b92fa34,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.249036523,0.32248375,3,,28/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-3,PET-UNK-1b92fa34,O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.30828713,0.32577243,3,,28/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-4,PET-UNK-1b92fa34,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.421535468,0.32587796,3,,28/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-5,PET-UNK-1b92fa34,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.507973712,0.66612947,,,28/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-6,PET-UNK-1b92fa34,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614212437,0.65939015,,,28/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-7,PET-UNK-1b92fa34,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.639255172,0.67020345,,,29/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1b92fa34-8,PET-UNK-1b92fa34,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,These designs place a sulfonyl group within the saturated ring of the P2 group where it will be relatively well exposed to solvent (there is the possibility that one of the sulfonyl oxygen atoms may accept a hydrogen bond from the Q189 side chain amide although I don’t expect this to affect affinity to a significant extent). I would anticipate that the designed inhibitors will be more soluble than their chromane equivalents and the presence of the sulfonyl would be expected to provide some protection against metabolism for the adjacent methylenes. I have generated the designs combinatorially (2 x 2 x 2: chiral center substituted with MeO; F at C6 of isoquinoline; F on P2 aromatic ring) although I’d recommend testing the idea initially with design 1 (no Fs or MeO) and design 5 (MeO but no Fs). The puckering of the saturated ring depends on whether the chiral center is substituted with MeO which means that both design 1 and design 5 would need to be synthesized in order to test the idea properly Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions). The X11612 A chain was used for modelling designs 1-4 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-6] Designs 1-4 [7] P0157 A chain [8] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [9-12] Designs 5-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.741480903,0.7631708,,,29/03/2021,,,-1,6,FALSE,620,8,1543,255,255,MANUAL_POSSIBLY,20.75530414,14.08470535,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b00e3cbf-1,RAL-THA-b00e3cbf,N#Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Reduce potential for CYP inhibition; reduce clearance. Prepare via SnAR on 4‐bromoisoquinoline‐1‐carbonitrile, which in turn can be made from 4-bromoisoquinoline. See US 20040077605.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.967590407,0.15824237,1,,29/03/2021,,,-1,6,FALSE,217,1,184,26,26,MANUAL_POSSIBLY,7.75375,14.00125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-21fd6073-1,JOH-UNI-21fd6073,N#CCN(C(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Examples of ""NASA"" warheads. See: Enhanced Suppression of a Protein−Protein Interaction in Cells Using Small-Molecule Covalent Inhibitors Based on an N‑Acyl‑N‑alkyl Sulfonamide Warhead Tsuyoshi Ueda, Tomonori Tamura, Masaharu Kawano, Keiya Shiono, Fruzsina Hobor, Andrew J. Wilson, and Itaru Hamachi J. Am. Chem. Soc. 2021, 143, 4766−4774. I can't, for some reason, access/visualise the frag XChem library so I'm doing these by eye, so some insight would be helpful. These warheads are useful for Tyr and non-Cys residues but the fact that they can potentially be spaced out from the N(CO) may enable one to avoid the issues of stability/synthesis of previous N(CO)-COCH=CH2 Michael acceptors. I added some simpler esters for comparison",,,,,,,,,,FALSE,FALSE,3.518177845,0.31457937,3,,29/03/2021,,,-1,6,FALSE,251,4,831,124,124,MANUAL_POSSIBLY,9.797751938,13.65006899,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-21fd6073-2,JOH-UNI-21fd6073,N#CCN(C(=O)CCN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Examples of ""NASA"" warheads. See: Enhanced Suppression of a Protein−Protein Interaction in Cells Using Small-Molecule Covalent Inhibitors Based on an N‑Acyl‑N‑alkyl Sulfonamide Warhead Tsuyoshi Ueda, Tomonori Tamura, Masaharu Kawano, Keiya Shiono, Fruzsina Hobor, Andrew J. Wilson, and Itaru Hamachi J. Am. Chem. Soc. 2021, 143, 4766−4774. I can't, for some reason, access/visualise the frag XChem library so I'm doing these by eye, so some insight would be helpful. These warheads are useful for Tyr and non-Cys residues but the fact that they can potentially be spaced out from the N(CO) may enable one to avoid the issues of stability/synthesis of previous N(CO)-COCH=CH2 Michael acceptors. I added some simpler esters for comparison",,,,,,,,,,FALSE,FALSE,3.53218755,0.31644398,3,,29/03/2021,,,-1,6,FALSE,251,4,831,124,124,MANUAL_POSSIBLY,9.797751938,13.65006899,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-21fd6073-3,JOH-UNI-21fd6073,COC(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Examples of ""NASA"" warheads. See: Enhanced Suppression of a Protein−Protein Interaction in Cells Using Small-Molecule Covalent Inhibitors Based on an N‑Acyl‑N‑alkyl Sulfonamide Warhead Tsuyoshi Ueda, Tomonori Tamura, Masaharu Kawano, Keiya Shiono, Fruzsina Hobor, Andrew J. Wilson, and Itaru Hamachi J. Am. Chem. Soc. 2021, 143, 4766−4774. I can't, for some reason, access/visualise the frag XChem library so I'm doing these by eye, so some insight would be helpful. These warheads are useful for Tyr and non-Cys residues but the fact that they can potentially be spaced out from the N(CO) may enable one to avoid the issues of stability/synthesis of previous N(CO)-COCH=CH2 Michael acceptors. I added some simpler esters for comparison",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.087254077,0.20779014,1,,29/03/2021,,,-1,6,FALSE,251,4,831,124,124,MANUAL_POSSIBLY,9.797751938,13.65006899,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-21fd6073-4,JOH-UNI-21fd6073,O=C(CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)ON1C(=O)CCC1=O,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Examples of ""NASA"" warheads. See: Enhanced Suppression of a Protein−Protein Interaction in Cells Using Small-Molecule Covalent Inhibitors Based on an N‑Acyl‑N‑alkyl Sulfonamide Warhead Tsuyoshi Ueda, Tomonori Tamura, Masaharu Kawano, Keiya Shiono, Fruzsina Hobor, Andrew J. Wilson, and Itaru Hamachi J. Am. Chem. Soc. 2021, 143, 4766−4774. I can't, for some reason, access/visualise the frag XChem library so I'm doing these by eye, so some insight would be helpful. These warheads are useful for Tyr and non-Cys residues but the fact that they can potentially be spaced out from the N(CO) may enable one to avoid the issues of stability/synthesis of previous N(CO)-COCH=CH2 Michael acceptors. I added some simpler esters for comparison",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.425353949,0.23697042,2,,29/03/2021,,,-1,6,FALSE,251,4,831,124,124,MANUAL_POSSIBLY,9.797751938,13.65006899,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-acd70dee-1,PET-UNK-acd70dee,CN(C)C(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The first of these designs is the dimethyl amide of EDG-MED-4c68219f-12 and this can be seen as the structural prototype for a series of tertiary amides (another member of this series is the azetidine amide CHO-MSK-5891c1ff-10 which is currently being synthesized). Although bringing the face of the amide group into contact with the molecular surface of the protein is unlikely to bury the carbonyl oxygen, it is possible that its solvation will still be compromised. The last 5 designs in the submission are azoles which replace the carbonyl oxygen of the amide with a weaker hydrogen bond acceptor. Additionally, rotation around the CH2-azole bond is freer than around the corresponding CH2-amide bond of CHO-MSK-5891c1ff-10 (this may allow the sidechain amide of N142 to donate a hydrogen bond to the ligand). The azoles may be more metabolically stable than the amides. My recommendation would be synthesize designs 1 (amide), 2 (oxazole) and 3 (thiazole) and only proceed to designs 4, 5 and 6 if interesting activity is observed for designs 2 and/or 3 Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of design 2 (oxazole) [2-3] Binding modes predicted for PET-UNK-49566573-1 and PET-UNK-49566573-2 (these are homologs of Design 1 and CHO-MSK-5891c1ff-10 respectively and were included to show how insertion of methylene allows amide carbonyl to accept a hydrogen bond from the side chain amide of N142 side chain) [5-6] Two binding modes predicted for CHO-MSK-5891c1ff-10 [7-18] Binding modes predicted for Designs 1-6 (two per design)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.379353103,0.32727823,2,,29/03/2021,,,-1,6,FALSE,620,6,1975,307,307,MANUAL_POSSIBLY,21.6611704,14.16931859,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-acd70dee-2,PET-UNK-acd70dee,O=C(Nc1cncc2ccccc12)[C@]1(OCc2ncco2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The first of these designs is the dimethyl amide of EDG-MED-4c68219f-12 and this can be seen as the structural prototype for a series of tertiary amides (another member of this series is the azetidine amide CHO-MSK-5891c1ff-10 which is currently being synthesized). Although bringing the face of the amide group into contact with the molecular surface of the protein is unlikely to bury the carbonyl oxygen, it is possible that its solvation will still be compromised. The last 5 designs in the submission are azoles which replace the carbonyl oxygen of the amide with a weaker hydrogen bond acceptor. Additionally, rotation around the CH2-azole bond is freer than around the corresponding CH2-amide bond of CHO-MSK-5891c1ff-10 (this may allow the sidechain amide of N142 to donate a hydrogen bond to the ligand). The azoles may be more metabolically stable than the amides. My recommendation would be synthesize designs 1 (amide), 2 (oxazole) and 3 (thiazole) and only proceed to designs 4, 5 and 6 if interesting activity is observed for designs 2 and/or 3 Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of design 2 (oxazole) [2-3] Binding modes predicted for PET-UNK-49566573-1 and PET-UNK-49566573-2 (these are homologs of Design 1 and CHO-MSK-5891c1ff-10 respectively and were included to show how insertion of methylene allows amide carbonyl to accept a hydrogen bond from the side chain amide of N142 side chain) [5-6] Two binding modes predicted for CHO-MSK-5891c1ff-10 [7-18] Binding modes predicted for Designs 1-6 (two per design)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.573119877,0.32692957,2,,30/03/2021,,,-1,6,FALSE,620,6,1975,307,307,MANUAL_POSSIBLY,21.6611704,14.16931859,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-acd70dee-3,PET-UNK-acd70dee,O=C(Nc1cncc2ccccc12)[C@]1(OCc2nccs2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The first of these designs is the dimethyl amide of EDG-MED-4c68219f-12 and this can be seen as the structural prototype for a series of tertiary amides (another member of this series is the azetidine amide CHO-MSK-5891c1ff-10 which is currently being synthesized). Although bringing the face of the amide group into contact with the molecular surface of the protein is unlikely to bury the carbonyl oxygen, it is possible that its solvation will still be compromised. The last 5 designs in the submission are azoles which replace the carbonyl oxygen of the amide with a weaker hydrogen bond acceptor. Additionally, rotation around the CH2-azole bond is freer than around the corresponding CH2-amide bond of CHO-MSK-5891c1ff-10 (this may allow the sidechain amide of N142 to donate a hydrogen bond to the ligand). The azoles may be more metabolically stable than the amides. My recommendation would be synthesize designs 1 (amide), 2 (oxazole) and 3 (thiazole) and only proceed to designs 4, 5 and 6 if interesting activity is observed for designs 2 and/or 3 Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of design 2 (oxazole) [2-3] Binding modes predicted for PET-UNK-49566573-1 and PET-UNK-49566573-2 (these are homologs of Design 1 and CHO-MSK-5891c1ff-10 respectively and were included to show how insertion of methylene allows amide carbonyl to accept a hydrogen bond from the side chain amide of N142 side chain) [5-6] Two binding modes predicted for CHO-MSK-5891c1ff-10 [7-18] Binding modes predicted for Designs 1-6 (two per design)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.499050562,0.3266091,2,,30/03/2021,,,-1,6,FALSE,620,6,1975,307,307,MANUAL_POSSIBLY,21.6611704,14.16931859,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-acd70dee-4,PET-UNK-acd70dee,O=C(Nc1cncc2ccccc12)[C@]1(OCc2nnco2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The first of these designs is the dimethyl amide of EDG-MED-4c68219f-12 and this can be seen as the structural prototype for a series of tertiary amides (another member of this series is the azetidine amide CHO-MSK-5891c1ff-10 which is currently being synthesized). Although bringing the face of the amide group into contact with the molecular surface of the protein is unlikely to bury the carbonyl oxygen, it is possible that its solvation will still be compromised. The last 5 designs in the submission are azoles which replace the carbonyl oxygen of the amide with a weaker hydrogen bond acceptor. Additionally, rotation around the CH2-azole bond is freer than around the corresponding CH2-amide bond of CHO-MSK-5891c1ff-10 (this may allow the sidechain amide of N142 to donate a hydrogen bond to the ligand). The azoles may be more metabolically stable than the amides. My recommendation would be synthesize designs 1 (amide), 2 (oxazole) and 3 (thiazole) and only proceed to designs 4, 5 and 6 if interesting activity is observed for designs 2 and/or 3 Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of design 2 (oxazole) [2-3] Binding modes predicted for PET-UNK-49566573-1 and PET-UNK-49566573-2 (these are homologs of Design 1 and CHO-MSK-5891c1ff-10 respectively and were included to show how insertion of methylene allows amide carbonyl to accept a hydrogen bond from the side chain amide of N142 side chain) [5-6] Two binding modes predicted for CHO-MSK-5891c1ff-10 [7-18] Binding modes predicted for Designs 1-6 (two per design)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.640625202,0.32688117,2,,30/03/2021,,,-1,6,FALSE,620,6,1975,307,307,MANUAL_POSSIBLY,21.6611704,14.16931859,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-acd70dee-5,PET-UNK-acd70dee,O=C(Nc1cncc2ccccc12)[C@]1(OCC2=NCCO2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The first of these designs is the dimethyl amide of EDG-MED-4c68219f-12 and this can be seen as the structural prototype for a series of tertiary amides (another member of this series is the azetidine amide CHO-MSK-5891c1ff-10 which is currently being synthesized). Although bringing the face of the amide group into contact with the molecular surface of the protein is unlikely to bury the carbonyl oxygen, it is possible that its solvation will still be compromised. The last 5 designs in the submission are azoles which replace the carbonyl oxygen of the amide with a weaker hydrogen bond acceptor. Additionally, rotation around the CH2-azole bond is freer than around the corresponding CH2-amide bond of CHO-MSK-5891c1ff-10 (this may allow the sidechain amide of N142 to donate a hydrogen bond to the ligand). The azoles may be more metabolically stable than the amides. My recommendation would be synthesize designs 1 (amide), 2 (oxazole) and 3 (thiazole) and only proceed to designs 4, 5 and 6 if interesting activity is observed for designs 2 and/or 3 Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of design 2 (oxazole) [2-3] Binding modes predicted for PET-UNK-49566573-1 and PET-UNK-49566573-2 (these are homologs of Design 1 and CHO-MSK-5891c1ff-10 respectively and were included to show how insertion of methylene allows amide carbonyl to accept a hydrogen bond from the side chain amide of N142 side chain) [5-6] Two binding modes predicted for CHO-MSK-5891c1ff-10 [7-18] Binding modes predicted for Designs 1-6 (two per design)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.693628583,0.32686844,2,,30/03/2021,,,-1,6,FALSE,620,6,1975,307,307,MANUAL_POSSIBLY,21.6611704,14.16931859,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-acd70dee-6,PET-UNK-acd70dee,O=C(Nc1cncc2ccccc12)[C@]1(OCc2nncs2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The first of these designs is the dimethyl amide of EDG-MED-4c68219f-12 and this can be seen as the structural prototype for a series of tertiary amides (another member of this series is the azetidine amide CHO-MSK-5891c1ff-10 which is currently being synthesized). Although bringing the face of the amide group into contact with the molecular surface of the protein is unlikely to bury the carbonyl oxygen, it is possible that its solvation will still be compromised. The last 5 designs in the submission are azoles which replace the carbonyl oxygen of the amide with a weaker hydrogen bond acceptor. Additionally, rotation around the CH2-azole bond is freer than around the corresponding CH2-amide bond of CHO-MSK-5891c1ff-10 (this may allow the sidechain amide of N142 to donate a hydrogen bond to the ligand). The azoles may be more metabolically stable than the amides. My recommendation would be synthesize designs 1 (amide), 2 (oxazole) and 3 (thiazole) and only proceed to designs 4, 5 and 6 if interesting activity is observed for designs 2 and/or 3 Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of design 2 (oxazole) [2-3] Binding modes predicted for PET-UNK-49566573-1 and PET-UNK-49566573-2 (these are homologs of Design 1 and CHO-MSK-5891c1ff-10 respectively and were included to show how insertion of methylene allows amide carbonyl to accept a hydrogen bond from the side chain amide of N142 side chain) [5-6] Two binding modes predicted for CHO-MSK-5891c1ff-10 [7-18] Binding modes predicted for Designs 1-6 (two per design)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.653202379,0.32642248,2,,30/03/2021,,,-1,6,FALSE,620,6,1975,307,307,MANUAL_POSSIBLY,21.6611704,14.16931859,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-4cf5aa07-1,VLA-UNK-4cf5aa07,O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Two additional IQ replacements in one step reaction, not included in the previous enumerations. 2,1-Benzisoxazole version of JIN-POS-6dc588a4-8 might present a better h-bond acceptor to the binding pocket. This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.051147891,0.083125204,1,,30/03/2021,,,-1,6,FALSE,146,3,3003,1239,,MANUAL_POSSIBLY,458.974,78.76616765,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-4cf5aa07-2,VLA-UNK-4cf5aa07,O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,"Two additional IQ replacements in one step reaction, not included in the previous enumerations. 2,1-Benzisoxazole version of JIN-POS-6dc588a4-8 might present a better h-bond acceptor to the binding pocket",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.128325875,0.0837599,1,,30/03/2021,,,-1,6,FALSE,146,3,206,29,29,MANUAL_POSSIBLY,16.29958333,12.85416667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-83d689b6-1,PET-UNK-83d689b6,O=C(Nc1cncc2ccccc12)[C@]1(OCCn2ccnn2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,TRUE,FALSE,FALSE,FALSE,"These designs aim to present a heteroaromatic nitrogen to the side chain amide NH of N142 and can be regarded as analogous to sulfone PET-UNK-4880b143-1 and amides PET-UNK-49566573-1 and PET-UNK-49566573-2. I think that the basic idea could be tested with Design 1 (1,2,3-triazole) and although I’ve included three additional designs (pyridazine, 1,3,4-oxadiazole, 1,3,4-thiadazole) in case interesting activity is observed for design 1 (or if the designs are of interest to the design team). I would anticipate that potency gains relative to PET-UNK-29afea89-2 will be greater for PET-UNK-4880b143-1, PET-UNK-49566573-1, PET-UNK-49566573-2 than for any of the designs in the current submission. My recommendation would be to start by synthesizing Design 1, only proceeding with Designs 2, 3 or 4 if interesting activity is observed Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of Design 1 (1,2,3-triazole) [2] Crystallographic ligand: PET-UNK-29afea89-2) from P0157 A chain [3-5] Predicted binding modes for PET-UNK-4880b143-1, PET-UNK-49566573-1 and PET-UNK-49566573-2 [6-9] Predicted binding modes for designs 1-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.536944191,0.32663384,2,,31/03/2021,09/04/2021,,-1,6,FALSE,620,4,1550,229,229,MANUAL_POSSIBLY,23.0883035,15.40189331,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-83d689b6-2,PET-UNK-83d689b6,O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cccnn2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs aim to present a heteroaromatic nitrogen to the side chain amide NH of N142 and can be regarded as analogous to sulfone PET-UNK-4880b143-1 and amides PET-UNK-49566573-1 and PET-UNK-49566573-2. I think that the basic idea could be tested with Design 1 (1,2,3-triazole) and although I’ve included three additional designs (pyridazine, 1,3,4-oxadiazole, 1,3,4-thiadazole) in case interesting activity is observed for design 1 (or if the designs are of interest to the design team). I would anticipate that potency gains relative to PET-UNK-29afea89-2 will be greater for PET-UNK-4880b143-1, PET-UNK-49566573-1, PET-UNK-49566573-2 than for any of the designs in the current submission. My recommendation would be to start by synthesizing Design 1, only proceeding with Designs 2, 3 or 4 if interesting activity is observed Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of Design 1 (1,2,3-triazole) [2] Crystallographic ligand: PET-UNK-29afea89-2) from P0157 A chain [3-5] Predicted binding modes for PET-UNK-4880b143-1, PET-UNK-49566573-1 and PET-UNK-49566573-2 [6-9] Predicted binding modes for designs 1-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.498762673,0.32928374,2,,31/03/2021,,,-1,6,FALSE,620,4,1550,229,229,MANUAL_POSSIBLY,23.0883035,15.40189331,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-83d689b6-3,PET-UNK-83d689b6,O=C(Nc1cncc2ccccc12)[C@]1(OCCc2nnco2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs aim to present a heteroaromatic nitrogen to the side chain amide NH of N142 and can be regarded as analogous to sulfone PET-UNK-4880b143-1 and amides PET-UNK-49566573-1 and PET-UNK-49566573-2. I think that the basic idea could be tested with Design 1 (1,2,3-triazole) and although I’ve included three additional designs (pyridazine, 1,3,4-oxadiazole, 1,3,4-thiadazole) in case interesting activity is observed for design 1 (or if the designs are of interest to the design team). I would anticipate that potency gains relative to PET-UNK-29afea89-2 will be greater for PET-UNK-4880b143-1, PET-UNK-49566573-1, PET-UNK-49566573-2 than for any of the designs in the current submission. My recommendation would be to start by synthesizing Design 1, only proceeding with Designs 2, 3 or 4 if interesting activity is observed Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of Design 1 (1,2,3-triazole) [2] Crystallographic ligand: PET-UNK-29afea89-2) from P0157 A chain [3-5] Predicted binding modes for PET-UNK-4880b143-1, PET-UNK-49566573-1 and PET-UNK-49566573-2 [6-9] Predicted binding modes for designs 1-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.649576761,0.35524598,2,,31/03/2021,,,-1,6,FALSE,620,4,1550,229,229,MANUAL_POSSIBLY,23.0883035,15.40189331,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-83d689b6-4,PET-UNK-83d689b6,O=C(Nc1cncc2ccccc12)[C@]1(OCCc2nncs2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"These designs aim to present a heteroaromatic nitrogen to the side chain amide NH of N142 and can be regarded as analogous to sulfone PET-UNK-4880b143-1 and amides PET-UNK-49566573-1 and PET-UNK-49566573-2. I think that the basic idea could be tested with Design 1 (1,2,3-triazole) and although I’ve included three additional designs (pyridazine, 1,3,4-oxadiazole, 1,3,4-thiadazole) in case interesting activity is observed for design 1 (or if the designs are of interest to the design team). I would anticipate that potency gains relative to PET-UNK-29afea89-2 will be greater for PET-UNK-4880b143-1, PET-UNK-49566573-1, PET-UNK-49566573-2 than for any of the designs in the current submission. My recommendation would be to start by synthesizing Design 1, only proceeding with Designs 2, 3 or 4 if interesting activity is observed Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of Design 1 (1,2,3-triazole) [2] Crystallographic ligand: PET-UNK-29afea89-2) from P0157 A chain [3-5] Predicted binding modes for PET-UNK-4880b143-1, PET-UNK-49566573-1 and PET-UNK-49566573-2 [6-9] Predicted binding modes for designs 1-4",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.655022424,0.3362535,2,,31/03/2021,,,-1,6,FALSE,620,4,1550,229,229,MANUAL_POSSIBLY,23.0883035,15.40189331,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-10c83c8b-1,PET-UNK-10c83c8b,O=C(Nc1cncc2ccccc12)[C@]1(OC(F)F)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This design is based (potential for electrostatic interaction) on the observation that one of the (modelled) methoxy hydrogen atoms of the PET-UNK-29afea89-2 crystallographic ligand is 3. 1 Å from the H164 backbone amide carbonyl oxygen (this hydrogen bond acceptor appears relatively buried although the crystal structure points to an electrostatic interaction with one of the CHs of the P2 aryl ring). While difluorination of PET-UNK-29afea89-2 would be expected to favor the electrostatic interaction (and address metabolic issues associated with the methoxy), this structural modification will cut off access to the S1’ subsite and any necessary potency increases will need to be generated elsewhere The model for the ligand has been generated by editing the crystallographic ligand PET-UNK-29afea89-2 and has not been energy-minimized. The PDB file associated with this submission contains the following: [1] P0157 A chain protein [2] Crystallographic ligand: PET-UNK-29afea89-2 from P0157 A chain [3] Binding mode predicted for Design 1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.392456193,0.3265752,2,,31/03/2021,,,-1,6,FALSE,620,1,1044,152,152,MANUAL_POSSIBLY,27.18489022,14.62349481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-5,JOH-IMS-0f19a540,N[C@@H](C1CC1)N1CCCCCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.94052246,0.5494602,4,,31/03/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-6,JOH-IMS-0f19a540,CC[C@](C)(CC(F)F)N1CCCCCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.275332625,0.27479696,2,,31/03/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-7,JOH-IMS-0f19a540,CN(C)[C@H](C(=O)c1ccc2c(c1)OCO2)C1CCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.885239678,0.24673013,1,,31/03/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-8,JOH-IMS-0f19a540,C[C@H](OCC1CCCCC1)c1ccc2c(c1)OCO2,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.646142399,0.15246958,1,,01/04/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-9,JOH-IMS-0f19a540,CC(C)CC[C@]1(c2ccc3c(c2)OCO3)CCCOC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.08897059,0.2660597,1,,01/04/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-10,JOH-IMS-0f19a540,CC(C)SCc1ccc2c(c1)OCO2,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.149030586,0.052878834,0,,01/04/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-11,JOH-IMS-0f19a540,C[C@H](CSC1CCCC1)c1ccc2c(c1)OCO2,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.903484244,0.1811522,1,,01/04/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-12,JOH-IMS-0f19a540,C[C@H](N[C@@H]1COC[C@H]1O)C(=O)c1ccc2c(c1)OCO2,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.496412625,0.22353896,1,,01/04/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-13,JOH-IMS-0f19a540,O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.643853037,0.09860985,0,,01/04/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-0f19a540-14,JOH-IMS-0f19a540,C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.747884882,0.2632144,2,,01/04/2021,,,-1,6,FALSE,78,10,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-1436231f-1,JOH-IMS-1436231f,C[C@H](N[C@@H]1COC[C@H]1O)c1cccc(Cl)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.247699233,0.19160303,0,,02/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-1436231f-2,JOH-IMS-1436231f,C[C@H]1CO[C@H](CO)CN1Cc1cccc(Cl)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.995379665,0.16335273,0,,02/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-1436231f-3,JOH-IMS-1436231f,CC[C@H](c1cccc(Cl)c1)[C@H](O)N(C)C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.199764087,0.43422586,3,,02/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-1436231f-4,JOH-IMS-1436231f,Clc1cccc([C@@H]2CCCNC2)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.435496667,0.09761084,0,,02/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-1436231f-5,JOH-IMS-1436231f,C[C@H](O)c1cccc(Cl)c1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.056126284,0,0,,02/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-1,JOH-IMS-cc7b4c67,CCCc1ccc(OCC(=O)N2CCN(C)CC2)cc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,1.745376524,0.08041064,0,,02/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-2,JOH-IMS-cc7b4c67,Cc1ccc(OCC(=O)N2CCN([C@H](C)CNCCCO)CC2)cc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.551977492,0.19988155,1,,02/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-3,JOH-IMS-cc7b4c67,C[C@@H](CC(=O)N1CCN(C)CC1)OCC1CCCCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.73869498,0.19246149,1,,02/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-4,JOH-IMS-cc7b4c67,Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.176132015,0.2787805,2,,03/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-5,JOH-IMS-cc7b4c67,C[C@H](CS[C@H]1CCO[C@@H]1C)C(=O)N1CCN(C)CC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.759699788,0.27509838,1,,03/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-6,JOH-IMS-cc7b4c67,Cc1ccc(OCC(=O)N2CCN([C@H](C)CSC3CCCC3)CC2)cc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.755378714,0.20459019,1,,03/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-7,JOH-IMS-cc7b4c67,C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.568895604,0.1587036,1,,03/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-8,JOH-IMS-cc7b4c67,Cc1ccc(OCC(=O)N2CCN([C@@]3(CCC(C)C)CCCOC3)CC2)cc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.009653308,0.24880461,2,,03/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-cc7b4c67-9,JOH-IMS-cc7b4c67,Cc1ccc(CSC(C)C)cc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,1.777970932,0,0,,03/04/2021,,,-1,6,FALSE,78,9,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-62aeb97d-1,JOH-IMS-62aeb97d,O=C(Nc1cccnc1)OC1CCCCCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,1.956643505,0.08743879,1,,03/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-62aeb97d-2,JOH-IMS-62aeb97d,CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,3.267987985,0.4456674,4,,04/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-62aeb97d-3,JOH-IMS-62aeb97d,O=C(Nc1cccnc1)N1CC[C@@H](Br)C1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.803751395,0.15808064,1,,04/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-62aeb97d-4,JOH-IMS-62aeb97d,O=C(Nc1cccnc1)N1CCNCC1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,2.029109692,0,0,,04/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-IMS-62aeb97d-5,JOH-IMS-62aeb97d,CCC(=O)Nc1cccnc1,,John Thurmond,FALSE,FALSE,FALSE,FALSE,FALSE,docking with SeeSAR - derivatives designed from starting with fragment.,,,,,,,,,,FALSE,FALSE,1.657737309,0,0,,04/04/2021,,,-1,6,FALSE,78,5,73,10,10,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a5ef2d74-1,MAT-POS-a5ef2d74,O=C(Nc1cncc2ccncc12)C1CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Racemates in latest shipment, only registered compounds were enantiopure",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.133748538,0,0,,04/04/2021,,31/03/2021,6,6,FALSE,862,3,74,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a5ef2d74-2,MAT-POS-a5ef2d74,COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Racemates in latest shipment, only registered compounds were enantiopure",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314229832,0.3284003,2,,04/04/2021,,31/03/2021,6,6,FALSE,862,3,74,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a5ef2d74-3,MAT-POS-a5ef2d74,COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Racemates in latest shipment, only registered compounds were enantiopure",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415642714,0,0,,04/04/2021,,31/03/2021,6,6,FALSE,862,3,74,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5d22d78d-1,MIC-UNK-5d22d78d,O=C(Nc1cncc2ccccc12)[C@]1(OCC2CC2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I think P1' pocket can accommodate bigger substituents than in PET-UNK-824b5c6a, much like in EDJ-MED-c314995a-1. Some other submissions, like PET-UNK-acd70dee-3, have substituents of similiar volume and shape.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.322155905,0.32657525,2,,04/04/2021,,,-1,6,FALSE,287,4,212,27,27,MANUAL_POSSIBLY,6.826363636,12.31634242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5d22d78d-2,MIC-UNK-5d22d78d,CC(C)=CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I think P1' pocket can accommodate bigger substituents than in PET-UNK-824b5c6a, much like in EDJ-MED-c314995a-1. Some other submissions, like PET-UNK-acd70dee-3, have substituents of similiar volume and shape.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.441637748,0.32657108,2,,05/04/2021,,,-1,6,FALSE,287,4,212,27,27,MANUAL_POSSIBLY,6.826363636,12.31634242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5d22d78d-3,MIC-UNK-5d22d78d,O=C(Nc1cncc2ccccc12)[C@]1(OCc2ccccc2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I think P1' pocket can accommodate bigger substituents than in PET-UNK-824b5c6a, much like in EDJ-MED-c314995a-1. Some other submissions, like PET-UNK-acd70dee-3, have substituents of similiar volume and shape.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.147840754,0.32698733,2,,05/04/2021,,,-1,6,FALSE,287,4,212,27,27,MANUAL_POSSIBLY,6.826363636,12.31634242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5d22d78d-4,MIC-UNK-5d22d78d,O=C(Nc1cncc2ccccc12)[C@]1(OCC2CCCC2)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I think P1' pocket can accommodate bigger substituents than in PET-UNK-824b5c6a, much like in EDJ-MED-c314995a-1. Some other submissions, like PET-UNK-acd70dee-3, have substituents of similiar volume and shape.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.320984458,0.32700017,2,,05/04/2021,,,-1,6,FALSE,287,4,212,27,27,MANUAL_POSSIBLY,6.826363636,12.31634242,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-6e9f8a43-1,MIC-UNK-6e9f8a43,CSC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfur-based analogues of PET-UNK-29afea89-2 and PET-UNK-9bf1291a-1. As thiolates are more powerful nucleophiles than alkoxylates, synthesis could be easier compared to ether counterparts. Chromane mostly for comparison. If high activity of PET-UNK-29afea89-2 depends on intramolecular hydrogen bond, I don't expect these compounds to be particularly potent. Would a S enable a sigma hole interatcion and comformationally lock this?. SMe vs OMe bioisoster examples",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.423974356,0.78204226,,,05/04/2021,,,-1,6,FALSE,287,3,935,394,394,MANUAL_POSSIBLY,140.534,36.85104656,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-6e9f8a43-2,MIC-UNK-6e9f8a43,CSC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfur-based analogues of PET-UNK-29afea89-2 and PET-UNK-9bf1291a-1. As thiolates are more powerful nucleophiles than alkoxylates, synthesis could be easier compared to ether counterparts. Chromane mostly for comparison. If high activity of PET-UNK-29afea89-2 depends on intramolecular hydrogen bond, I don't expect these compounds to be particularly potent",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.288134407,0.45643023,3,,05/04/2021,,,-1,6,FALSE,287,3,359,46,46,MANUAL_POSSIBLY,13.95807692,13.24846154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-06c53477-1,DAR-DIA-06c53477,O=C(Nc1cncc2c1CNCC2)C1CCNc2cc(Cl)c(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tetrahydroisoquinoline analogues of BEN-DND-c852c98b-10 with additional chloro substituent Based on the crystal structure of BEN-DND-c852c98b-10 the tetrahydronapthyridine is picking up an extra interaction with Asn14 and addition of the nitrogen improves the logP of ALP-UNI-8d415491-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.511190846,0.3553184,2,,05/04/2021,,,-1,6,FALSE,837,6,286,35,35,MANUAL_POSSIBLY,22.00333333,14.36660476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-06c53477-2,DAR-DIA-06c53477,O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tetrahydroisoquinoline analogues of BEN-DND-c852c98b-10 with additional chloro substituent Based on the crystal structure of BEN-DND-c852c98b-10 the tetrahydronapthyridine is picking up an extra interaction with Asn14 and addition of the nitrogen improves the logP of ALP-UNI-8d415491-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.511190846,0.35891637,2,,05/04/2021,,,-1,6,FALSE,837,6,286,35,35,MANUAL_POSSIBLY,22.00333333,14.36660476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-06c53477-3,DAR-DIA-06c53477,O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2cc(Cl)c(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tetrahydroisoquinoline analogues of BEN-DND-c852c98b-10 with additional chloro substituent Based on the crystal structure of BEN-DND-c852c98b-10 the tetrahydronapthyridine is picking up an extra interaction with Asn14 and addition of the nitrogen improves the logP of ALP-UNI-8d415491-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.511190846,0.3553184,2,,06/04/2021,,,-1,6,FALSE,837,6,286,35,35,MANUAL_POSSIBLY,22.00333333,14.36660476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-06c53477-4,DAR-DIA-06c53477,O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tetrahydroisoquinoline analogues of BEN-DND-c852c98b-10 with additional chloro substituent Based on the crystal structure of BEN-DND-c852c98b-10 the tetrahydronapthyridine is picking up an extra interaction with Asn14 and addition of the nitrogen improves the logP of ALP-UNI-8d415491-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.402464666,0.2697543,1,,06/04/2021,,,-1,6,FALSE,837,6,286,35,35,MANUAL_POSSIBLY,22.00333333,14.36660476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-06c53477-5,DAR-DIA-06c53477,O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tetrahydroisoquinoline analogues of BEN-DND-c852c98b-10 with additional chloro substituent Based on the crystal structure of BEN-DND-c852c98b-10 the tetrahydronapthyridine is picking up an extra interaction with Asn14 and addition of the nitrogen improves the logP of ALP-UNI-8d415491-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.402464666,0.26930356,1,,06/04/2021,,,-1,6,FALSE,837,6,286,35,35,MANUAL_POSSIBLY,22.00333333,14.36660476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-06c53477-6,DAR-DIA-06c53477,O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Tetrahydroisoquinoline analogues of BEN-DND-c852c98b-10 with additional chloro substituent Based on the crystal structure of BEN-DND-c852c98b-10 the tetrahydronapthyridine is picking up an extra interaction with Asn14 and addition of the nitrogen improves the logP of ALP-UNI-8d415491-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.402464666,0.2689767,1,,06/04/2021,,,-1,6,FALSE,837,6,286,35,35,MANUAL_POSSIBLY,22.00333333,14.36660476,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-923a35c2-1,EDJ-MED-923a35c2,COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential additive potency from halo and methoxy/methyl and tetrahydroisoquinoline sulfonamide. Di halo substitution appears to antagonise with dihalo substitution,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.54354322,0.82236767,,,06/04/2021,,,-1,6,FALSE,770,5,165,20,20,MANUAL_POSSIBLY,18.74285714,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-923a35c2-2,EDJ-MED-923a35c2,COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential additive potency from halo and methoxy/methyl and tetrahydroisoquinoline sulfonamide. Di halo substitution appears to antagonise with dihalo substitution,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.668024421,0.82013327,,,06/04/2021,,,-1,6,FALSE,770,5,165,20,20,MANUAL_POSSIBLY,18.74285714,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-923a35c2-3,EDJ-MED-923a35c2,CC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential additive potency from halo and methoxy/methyl and tetrahydroisoquinoline sulfonamide. Di halo substitution appears to antagonise with dihalo substitution,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.571266438,0.48540023,5,,06/04/2021,,,-1,6,FALSE,770,5,165,20,20,MANUAL_POSSIBLY,18.74285714,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-923a35c2-4,EDJ-MED-923a35c2,CC1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential additive potency from halo and methoxy/methyl and tetrahydroisoquinoline sulfonamide. Di halo substitution appears to antagonise with dihalo substitution,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.495377634,0.36853153,3,,06/04/2021,,,-1,6,FALSE,770,5,165,20,20,MANUAL_POSSIBLY,18.74285714,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-923a35c2-5,EDJ-MED-923a35c2,COC1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Potential additive potency from halo and methoxy/methyl and tetrahydroisoquinoline sulfonamide. Di halo substitution appears to antagonise with dihalo substitution,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.46518656,0.7526573,,,07/04/2021,,,-1,6,FALSE,770,5,165,20,20,MANUAL_POSSIBLY,18.74285714,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d9de6a0b-1,PET-UNK-d9de6a0b,O=C(Nc1cncc2ccccc12)[C@]1(OCC2COC2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The two designs in this submission insert oxygen (Design 1) or sulfonyl (Design 2) into the cyclopropane ring of MIC-UNK-5d22d78d-1 in a manner that does not generate a chiral center. The binding mode predicted for each design shows unconvincing contact (~2. 6 Å) with a hydrogen bond donor in the oxyanion hole region. Whether these interactions are real, the designs appear to be able to make non-polar contact with the hydrophobic ‘floor’ of the S1’ subsite without making destabilizing contacts with non-polar regions of the protein molecular surface Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of Design 1 (oxetane) [2] Crystallographic ligand: PET-UNK-29afea89-2) from P0157 A chain [3] Binding mode predicted for MIC-UNK-5d22d78d-1 [4-5] Binding modes predicted for Design 1 and Design 2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.459096467,0.3265674,2,,07/04/2021,,,-1,6,FALSE,620,2,1227,186,186,MANUAL_POSSIBLY,23.62841463,15.19035366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d9de6a0b-2,PET-UNK-d9de6a0b,O=C(Nc1cncc2ccccc12)[C@]1(OCC2CS(=O)(=O)C2)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The two designs in this submission insert oxygen (Design 1) or sulfonyl (Design 2) into the cyclopropane ring of MIC-UNK-5d22d78d-1 in a manner that does not generate a chiral center. The binding mode predicted for each design shows unconvincing contact (~2. 6 Å) with a hydrogen bond donor in the oxyanion hole region. Whether these interactions are real, the designs appear to be able to make non-polar contact with the hydrophobic ‘floor’ of the S1’ subsite without making destabilizing contacts with non-polar regions of the protein molecular surface Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with conformation 1 of Design 1 (oxetane) [2] Crystallographic ligand: PET-UNK-29afea89-2) from P0157 A chain [3] Binding mode predicted for MIC-UNK-5d22d78d-1 [4-5] Binding modes predicted for Design 1 and Design 2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.561502176,0.3272264,2,,07/04/2021,,,-1,6,FALSE,620,2,1227,186,186,MANUAL_POSSIBLY,23.62841463,15.19035366,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-269bf23d-1,ROB-UNI-269bf23d,Cc1ccncc1C(C(=O)Nc1ccc(F)cc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,"I obtained a higher docking score close to common active sights that display interactions in Fragalysis than the molecules that inspired it CC(C)(C)C1=CC=C(C=C1)N(C(=O)NC1=CN=CC2=CC=CC=C12)C(=O)C1=CC=CO1, CC1=CC=NC=C1C(N(C(=O)C1=CC=CO1)C1=CC=C(C=C1)C(C)(C)C)C(=O)NC1=CC=C(F)C=C1",,,,,,,,,Ugi,FALSE,FALSE,2.954602602,0.18253043,1,,07/04/2021,,,-1,6,FALSE,10,1,279,71,71,DOCKING,27.88473684,20.70294211,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-347519b5-1,ALP-POS-347519b5,CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(C3)C2C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Changing P2 scaffold,,,,,,,,,,FALSE,FALSE,4.626368321,0.929042,,,07/04/2021,,,-1,6,FALSE,893,3,22,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-347519b5-2,ALP-POS-347519b5,COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)CC2C3CCC(C3)C21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Changing P2 scaffold,,,,,,,,,,FALSE,FALSE,4.988528814,0.9959873,,,07/04/2021,,,-1,6,FALSE,893,3,22,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-347519b5-3,ALP-POS-347519b5,CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)C2C3CCC(O3)C2C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Changing P2 scaffold,,,,,,,,,,FALSE,FALSE,4.738440821,0.85417616,,,07/04/2021,,,-1,6,FALSE,893,3,22,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbb9503d-1,ALP-UNI-dbb9503d,COC1(c2cccc(Cl)c2)CCN(c2cncc3ccccc23)C1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Cyclise to improve metabolism, add OMe for potency",0.467,6.330683119,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.148654307,0,0,08/04/2021,08/04/2021,09/04/2021,12/05/2021,6,6,FALSE,893,2,52,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-dbb9503d-2,ALP-UNI-dbb9503d,COC1(c2cccc(Cl)c2)CCCN(c2cncc3ccccc23)C1=O,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Cyclise to improve metabolism, add OMe for potency",2.08,5.681936665,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.131800253,0,0,08/04/2021,08/04/2021,09/04/2021,02/06/2021,7,6,FALSE,893,2,52,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7587a9ee-1,EDJ-MED-7587a9ee,CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(C)(=O)=O)Cc1ccc(Cl)cc12,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Combination of MAT-POS-dd3ad2b5-4 and spirocyclic compounds in attempt to increase potency of spirocyclic compounds while blocking amide cleavage.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.877676959,0.6122487,,,08/04/2021,09/04/2021,,-1,6,FALSE,770,5,311,128,128,MANUAL_POSSIBLY,44.01507937,24.54824286,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7587a9ee-2,EDJ-MED-7587a9ee,CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of MAT-POS-dd3ad2b5-4 and spirocyclic compounds in attempt to increase potency of spirocyclic compounds while blocking amide cleavage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.682474356,0.36660394,3,,08/04/2021,,,-1,6,FALSE,770,5,149,18,18,MANUAL_POSSIBLY,15.42809524,15.20476667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7587a9ee-3,EDJ-MED-7587a9ee,CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Combination of MAT-POS-dd3ad2b5-4 and spirocyclic compounds in attempt to increase potency of spirocyclic compounds while blocking amide cleavage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.692672754,0.33716044,3,,08/04/2021,09/04/2021,,-1,6,FALSE,770,5,149,18,18,MANUAL_POSSIBLY,15.42809524,15.20476667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7587a9ee-4,EDJ-MED-7587a9ee,CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1)OCCN(c1cncc3ccccc13)C2=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Combination of MAT-POS-dd3ad2b5-4 and spirocyclic compounds in attempt to increase potency of spirocyclic compounds while blocking amide cleavage",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.863607223,0.77581066,,,08/04/2021,,,-1,6,FALSE,770,5,149,18,18,MANUAL_POSSIBLY,15.42809524,15.20476667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-eb6cb89c-1,RAL-THA-eb6cb89c,O=C(Nc1cncc2ccccc12)C12CCC(O1)c1ccccc12,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Tie methoxy of EDJ-MED-d08626de-1back to form a [2. 2. 1]bicyclo system. Increased rigidity and decrease in logP will reduce clearance. Des-chloro template appears widely available commercially and therefore a benchmark of potency can be rapidly assessed. The [2. 2. 1]bicyclo system is readily prepared via Diels Alder cycloaddition of benzyne (generated via anthranilic acid) to methyl furoate. This route should be amenable to preparing analogs halogenated on the aryl ring. Methods of resolving enantiomers are described in the literature, and it is possible the enantiomers are commercially available",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.192039442,0.1646285,0,,08/04/2021,,,-1,6,FALSE,217,2,603,90,90,MANUAL_POSSIBLY,13.28140351,13.23099123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-eb6cb89c-2,RAL-THA-eb6cb89c,O=C(Nc1cncc2ccccc12)C12CCC(O1)c1ccc(Cl)cc12,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Tie methoxy of EDJ-MED-d08626de-1back to form a [2. 2. 1]bicyclo system. Increased rigidity and decrease in logP will reduce clearance. Des-chloro template appears widely available commercially and therefore a benchmark of potency can be rapidly assessed. The [2. 2. 1]bicyclo system is readily prepared via Diels Alder cycloaddition of benzyne (generated via anthranilic acid) to methyl furoate. This route should be amenable to preparing analogs halogenated on the aryl ring. Methods of resolving enantiomers are described in the literature, and it is possible the enantiomers are commercially available",11.1,4.954677021,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.268940443,0,0,08/04/2021,08/04/2021,09/04/2021,18/05/2021,6,6,FALSE,217,2,603,90,90,MANUAL_POSSIBLY,13.28140351,13.23099123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d1555997-1,EDJ-MED-d1555997,CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(F)c23)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Suggestion from Bobby Glen to introduce 8 substituent on isoquinoline to rotate amide bond to match PET-UNK-29afea89-2 crystal structure geometry,0.951,6.021819483,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.221781668,0,0,08/04/2021,08/04/2021,09/04/2021,18/05/2021,6,6,FALSE,770,2,147,20,20,MANUAL_POSSIBLY,14.69782609,16.44816957,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d1555997-2,EDJ-MED-d1555997,Cc1cccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c12,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Suggestion from Bobby Glen to introduce 8 substituent on isoquinoline to rotate amide bond to match PET-UNK-29afea89-2 crystal structure geometry,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.18623295,0.28950942,2,,08/04/2021,09/04/2021,,-1,6,FALSE,770,2,147,20,20,MANUAL_POSSIBLY,14.69782609,16.44816957,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-1,BEN-DND-d1eb1f41,O=C(Nc1cncc2c1CC(O)CC2)[C@@H]1CCNc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.58782682,0.4875421,2,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-2,BEN-DND-d1eb1f41,CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.779132516,0.5085802,3,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-3,BEN-DND-d1eb1f41,O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.476826013,0.3493646,2,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-4,BEN-DND-d1eb1f41,CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.180904376,0.17939825,2,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-5,BEN-DND-d1eb1f41,O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.381374996,0.28345674,1,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-6,BEN-DND-d1eb1f41,CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.203855353,0.16533276,2,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-7,BEN-DND-d1eb1f41,CN1CCN(c2cncc3ccccc23)C(=O)[C@H]1c1cccc(Cl)c1,,Benjamin Perry,FALSE,TRUE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.81005623,0.23963001,2,,08/04/2021,09/04/2021,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-8,BEN-DND-d1eb1f41,O=C1[C@H]2c3cc(Cl)ccc3CN2CCN1c1cncc2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.984770113,0.35507417,3,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-9,BEN-DND-d1eb1f41,O=C1[C@H]2c3cc(Cl)ccc3CCN2CCN1c1cncc2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.921645516,0.31137162,3,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-10,BEN-DND-d1eb1f41,CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1,,Benjamin Perry,FALSE,TRUE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.209450635,0.28288046,2,,08/04/2021,27/04/2021,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-11,BEN-DND-d1eb1f41,O/N=C(/Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,,FALSE,FALSE,3.366697483,0.39839536,3,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-12,BEN-DND-d1eb1f41,Cc1cccc2cncc(N(C)C(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.298611219,0.33200303,3,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-13,BEN-DND-d1eb1f41,CO/N=C(/Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,,FALSE,FALSE,3.394324299,0.79230833,,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-14,BEN-DND-d1eb1f41,CS(=O)(=O)c1ccc2cncc(NC(Cc3ccc(Cl)c(Cl)c3)C(F)(F)F)c2c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,,FALSE,FALSE,3.11955066,0.32843187,3,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-15,BEN-DND-d1eb1f41,O=C1C(c2ccc(F)c(Cl)c2)CCN1c1cncc2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.850670323,0.23158309,1,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-16,BEN-DND-d1eb1f41,FC(F)(F)C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,,FALSE,FALSE,2.892165736,0.17456111,1,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-17,BEN-DND-d1eb1f41,CC(C)N(C(=O)[C@@H]1CCOc2cc(F)c(Cl)cc21)c1cncc2ccccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.213385396,0.3073302,2,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-d1eb1f41-18,BEN-DND-d1eb1f41,Fc1cc2c(cc1Cl)[C@H](C(=S)Nc1cncc3ccccc13)CCO2,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Tackling hypothesis that amide cleavage is primary driver of metabolic instability. Alos looking at alternative polar groups to replace the methylsulfone on the isoquinoline.,,,,,,,,,,FALSE,FALSE,3.218360076,0.16803819,1,,08/04/2021,,,-1,6,FALSE,270,18,176,24,24,MANUAL_POSSIBLY,14.21618182,13.04253636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-8bf7c232-1,ROB-UNI-8bf7c232,C[C@H]1COc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,Obtained a high docking score. ClC1=CC2=C(C=C1Cl)[C@H](CCO2)C(=O)NC1=CN=CC2=CC=CC=C12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.298317339,0.36994943,3,,08/04/2021,,,-1,6,FALSE,10,1,86,21,21,DOCKING,2.214074074,17.75684074,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-1,JOH-UNI-6e27fddc,CO[C@@]1(C(=O)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.374868793,0.16944289,1,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-2,JOH-UNI-6e27fddc,CO[C@@]1(/C(=N\CC(F)(F)F)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.66814139,0.6304467,,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-3,JOH-UNI-6e27fddc,CO[C@@]1(/C(=N\CC(F)F)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.733809304,0.63102263,,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-4,JOH-UNI-6e27fddc,CO[C@@]1(/C(F)=C/c2cncc3ccccc23)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.494602714,0.33482552,3,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-5,JOH-UNI-6e27fddc,CO[C@@]1(/C(=N\CC(F)(F)F)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.817872506,0.71987426,,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-6,JOH-UNI-6e27fddc,CO[C@@]1(/C(=N\CC(F)F)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.883812544,0.7174438,,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-7,JOH-UNI-6e27fddc,CO[C@@]1(C(=S)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.53755211,0.255706,2,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-8,JOH-UNI-6e27fddc,CO[C@@]1(/C(Cc2cncc3ccccc23)=N\CC(F)(F)F)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.65981167,0.62574387,,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6e27fddc-9,JOH-UNI-6e27fddc,CO[C@@]1(/C(Cc2cncc3ccccc23)=N\CC(F)F)CCOc2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"If amide metabolism is problematic and reason behind short T1/2 of lead compound; can sterics be used to slow down amide bond cleavage, e. g. alkyl group near amide bond? how about amide bioisosteres as in (lower pKa) amidines? See, review: https://pubs. acs. org/doi/10. 1021/acs. jmedchem. 0c00530. Have you also considered formulation or a prodrug strategy? Would cyclodextrin improve stability? I'm assuming a thioamide would be auseful intermeidate so might as well test this as well?",,,,,,,,,,FALSE,FALSE,3.725285869,0.62597233,,,08/04/2021,,,-1,6,FALSE,251,9,787,82,82,MANUAL_POSSIBLY,9.067362637,11.67931392,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-7b37d95b-1,ROB-UNI-7b37d95b,C[C@H]1CNc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,High docking score.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.465588233,0.37968102,3,,08/04/2021,,,-1,6,FALSE,10,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-64942dd0-1,MAT-POS-64942dd0,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)c2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Inspired by EDJ-MED-923a35c2-2, getting rid of methoxy for initial compounds to ease synthesis.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.357173347,0.45899597,5,,08/04/2021,,,-1,6,FALSE,862,4,97,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-64942dd0-2,MAT-POS-64942dd0,CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Inspired by EDJ-MED-923a35c2-2, getting rid of methoxy for initial compounds to ease synthesis.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.26699323,0.32202762,3,,08/04/2021,,,-1,6,FALSE,862,4,97,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-64942dd0-3,MAT-POS-64942dd0,CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Inspired by EDJ-MED-923a35c2-2, getting rid of methoxy for initial compounds to ease synthesis.",0.258,6.588380294,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.153051753,0.3219642,3,09/04/2021,09/04/2021,09/04/2021,15/06/2021,7,6,FALSE,862,4,97,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-64942dd0-4,MAT-POS-64942dd0,CC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,"Inspired by EDJ-MED-923a35c2-2, getting rid of methoxy for initial compounds to ease synthesis.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.387965241,0.3711474,3,,09/04/2021,09/04/2021,,-1,6,FALSE,862,4,97,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5b1ead09-1,MIC-UNK-5b1ead09,CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2C([S+]([O-])Cc2cncc3ccccc23)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Like in BEN-DND-d1eb1f41, replacing amide group with something that shouldn't be easily cleaved, but conserving good hydrogen bond acceptor; on plus side, it's less flat, so perhaps better solubility, on minus side, probably longer synthesis and another stereocenter to fix. Adding methoxyl would make it S-oxide of thioacetal (likely unstable), and would not improve potency if it relies on intramolecular hydrogen bond.",,,,,,,,,,FALSE,FALSE,3.99969777,0.9098956,,,09/04/2021,,,-1,6,FALSE,287,5,423,64,64,MANUAL_POSSIBLY,16.85204545,11.98753409,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5b1ead09-2,MIC-UNK-5b1ead09,[O-][S+](Cc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Like in BEN-DND-d1eb1f41, replacing amide group with something that shouldn't be easily cleaved, but conserving good hydrogen bond acceptor; on plus side, it's less flat, so perhaps better solubility, on minus side, probably longer synthesis and another stereocenter to fix. Adding methoxyl would make it S-oxide of thioacetal (likely unstable), and would not improve potency if it relies on intramolecular hydrogen bond.",,,,,,,,,,FALSE,FALSE,3.876922973,1,,,09/04/2021,,,-1,6,FALSE,287,5,423,64,64,MANUAL_POSSIBLY,16.85204545,11.98753409,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5b1ead09-3,MIC-UNK-5b1ead09,[O-][S+]1C(c2ccc(Cl)c(Cl)c2)CCCC1c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Like in BEN-DND-d1eb1f41, replacing amide group with something that shouldn't be easily cleaved, but conserving good hydrogen bond acceptor; on plus side, it's less flat, so perhaps better solubility, on minus side, probably longer synthesis and another stereocenter to fix. Adding methoxyl would make it S-oxide of thioacetal (likely unstable), and would not improve potency if it relies on intramolecular hydrogen bond.",,,,,,,,,,FALSE,FALSE,4.04794584,1,,,09/04/2021,,,-1,6,FALSE,287,5,423,64,64,MANUAL_POSSIBLY,16.85204545,11.98753409,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5b1ead09-4,MIC-UNK-5b1ead09,[O-][S+]1C(c2ccc(Cl)c(Cl)c2)CCC1c1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Like in BEN-DND-d1eb1f41, replacing amide group with something that shouldn't be easily cleaved, but conserving good hydrogen bond acceptor; on plus side, it's less flat, so perhaps better solubility, on minus side, probably longer synthesis and another stereocenter to fix. Adding methoxyl would make it S-oxide of thioacetal (likely unstable), and would not improve potency if it relies on intramolecular hydrogen bond.",,,,,,,,,,FALSE,FALSE,4.06757005,0.79035765,,,09/04/2021,,,-1,6,FALSE,287,5,423,64,64,MANUAL_POSSIBLY,16.85204545,11.98753409,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-5b1ead09-5,MIC-UNK-5b1ead09,[O-][S+](Cc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Like in BEN-DND-d1eb1f41, replacing amide group with something that shouldn't be easily cleaved, but conserving good hydrogen bond acceptor; on plus side, it's less flat, so perhaps better solubility, on minus side, probably longer synthesis and another stereocenter to fix. Adding methoxyl would make it S-oxide of thioacetal (likely unstable), and would not improve potency if it relies on intramolecular hydrogen bond.",,,,,,,,,,FALSE,FALSE,3.985197973,0.90096104,,,09/04/2021,,,-1,6,FALSE,287,5,423,64,64,MANUAL_POSSIBLY,16.85204545,11.98753409,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e5587e5d-1,PET-UNK-e5587e5d,CCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"A close structural analog of previously submitted designs (PET-UNK-3bb57da2-3 and PET-UNK-3bb57da2-4) Protein-ligand complexes were energy minimized with Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at their crystallographic positions) using the A chain of the P0157 crystal structure (ligand: PET-UNK-29afea89-2) in which the side chain amide of N142 has been rotated by 180 degree prior to energy minimization. The PDB file associated with the submission contains the following structures [1] Protein from energy minimized structure of complex with PET-UNK-3bb57da2-3 [2] Crystallographic ligand (PET-UNK-29afea89-2) from P0157 A chain [3-5] Binding modes predicted for ED_-GRI-5b13fbe2-72, PET-UNK-3bb57da2-3 and PET-UNK-3bb57da2-4 [6] Binding mode predicted for Design 1",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.322528828,0.32634106,2,,09/04/2021,,,-1,6,FALSE,620,1,789,104,104,MANUAL_POSSIBLY,28.40372093,17.36236667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-fc9ede84-1,MAT-POS-fc9ede84,CN(C)C(=O)COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Extra compound in shipment that was not previously registered.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.374093723,0.24837661,2,,09/04/2021,,07/04/2021,6,6,FALSE,862,1,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-1,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.317163549,0.203606,2,,09/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-2,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.295158654,0.25678483,3,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-3,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.10878056,0.28565618,2,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-4,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.089416253,0.3430723,3,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-6,PET-UNK-f4e47ebd,O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.139250461,0.28889284,2,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-7,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.269486975,0.38674513,4,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-8,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.250625636,0.42732233,4,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-9,PET-UNK-f4e47ebd,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.216603313,0.290631,2,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-10,PET-UNK-f4e47ebd,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.221617724,0.2549816,2,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-11,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.347947433,0.3541442,4,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-12,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.330657873,0.40042827,4,,10/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-13,PET-UNK-f4e47ebd,CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.354499616,0.3529137,3,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-14,PET-UNK-f4e47ebd,CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.359390215,0.32184055,3,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-15,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.478441837,0.43104148,5,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-16,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.461554359,0.45699015,5,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-18,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.533292346,0.38527545,4,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-19,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.515138308,0.45942265,4,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-20,PET-UNK-f4e47ebd,CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.564510751,0.46371898,3,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-21,PET-UNK-f4e47ebd,CO[C@@]1(C(=O)Nc2cncc3cnccc23)CCOc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.569655406,0.42837635,3,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-22,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4cc(F)c(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.656306454,0.5175749,5,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-23,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@]3(OC)CCOc4cc(F)c(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.674017711,0.48835832,5,,11/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-24,PET-UNK-f4e47ebd,CO[C@@]1(C(=O)Nc2cncc3cnccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.556935345,0.7640339,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-25,PET-UNK-f4e47ebd,CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.552219411,0.77453446,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-26,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.665138971,0.8118876,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-27,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.648820734,0.82623076,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-28,PET-UNK-f4e47ebd,CO[C@@]1(C(=O)Nc2cncc3cnccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.687027705,0.8240475,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-29,PET-UNK-f4e47ebd,CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.682421444,0.8212955,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-30,PET-UNK-f4e47ebd,COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.789216644,0.8183024,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f4e47ebd-31,PET-UNK-f4e47ebd,COc1cc2cncc(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Aza-substitution of the P1-isoquinoline leads to loss of potency and two factors may contribute. First, competition for electron density between the two Ns of the heterocyclic system reduces the capacity of each to accept a hydrogen bond. Second, binding to target will compromise the solvation of the aza-substituent even though it is partially accessible to solvent. Methoxy next to the aza-substituent is expected to weaken it as a hydrogen bond acceptor (pKBHX values for pyridine and 2-methoxypyridine are 1. 86 and 0. 99 respectively) which would reduce the desolvation penalty. Methoxy would be expected strengthen the isoquinoline nitrogen as a hydrogen bond acceptor (potentially offsetting the effect of aza-substitution on hydrogen bond acceptor strength) and the effect should be greater at C6 than at C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). I would expect the 6-methoxy, 7-aza disubstitution to work better than the 6-aza, 7-methoxy disubstitution and believe that the hypothesis can be adequately tested with Design 1 and Design 2 (6-methoxy is well tolerated for isoquinoline, both parent naphthyridines have already been assayed and there is no chiral center). While designs for different scaffolds (in case these are of interest to the design team) have been included, my recommendation is to synthesize Design 1 and Design 2 in the first instance The submission consists of designs with 6-methoxy-2,7-naphthyridine or 7-methoxy-2,6-naphthyridine at P1 and parent naphthyridines have included in the submission if they have not been already registered. Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-16 and the P0157 A chain was used for modelling designs 5-8. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16 [19] P0157 A chain [20] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [21-35] Designs 17-32",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.77325705,0.82472736,,,12/04/2021,,,-1,6,FALSE,620,29,2216,335,335,MANUAL_POSSIBLY,19.74780904,13.56676988,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-58319883-1,ALP-UNI-58319883,CS(=O)(=O)NCc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Reducing metabolism by closing the amide bond.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.122352126,0.250496,2,,12/04/2021,,,-1,6,FALSE,893,2,48,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-58319883-2,ALP-UNI-58319883,O=C1C(c2cccc(Cl)c2)OCCN1c1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Reducing metabolism by closing the amide bond.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.899052139,0.24923299,1,,13/04/2021,,,-1,6,FALSE,893,2,48,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-1,PET-UNK-03fd2068,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.86593123,0.15794328,1,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-2,PET-UNK-03fd2068,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.037430481,0.29122823,2,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-3,PET-UNK-03fd2068,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.128588505,0.25528294,2,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-4,PET-UNK-03fd2068,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.132126967,0.2553804,2,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-5,PET-UNK-03fd2068,CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.26699323,0.32202762,3,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-6,PET-UNK-03fd2068,CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.270446427,0.32205248,3,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-7,PET-UNK-03fd2068,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.46367303,0.42848697,3,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-8,PET-UNK-03fd2068,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.467301073,0.42849916,3,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-9,PET-UNK-03fd2068,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.468519297,0.75318056,,,13/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-10,PET-UNK-03fd2068,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.596040687,0.8281674,,,14/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-03fd2068-11,PET-UNK-03fd2068,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Fluoro-substitution of at isoquinoline C6/7 is well tolerated and is a tactic for reducing metabolism off the P1-isoquinoline. To date only 6-fluoroisoquinolines have been synthesized although C6 appears to sense the electron-withdrawing effect of isoquinoline nitrogen more strongly than C7 (pKa values of 6-aminoisoquinoline and 7-aminoisoquinoline are 7. 2 and 6. 2 respectively; see https://doi. org/10. 1021/jo00972a031 ). As such, C7/C8 may be inherently more vulnerable than C5/C6. In any case it would be prudent compare the protection provided by 6-fluoro and 7-fluoro substituents. I have generated a number of options for the design team’s consideration but make no specific recommendations The submission consists mainly of 6-fluoroisoquinoline designs although some 6-fluoroisoquinolines have been included if they had not already been registered (apologies in advance for any duplicates). Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling designs 1-6 and the P0157 A chain was used for modelling designs 7-11. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-8] Designs 1-6 [9] P0157 A chain [10] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [11-15] Designs 7-11",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.59929768,0.8281475,,,14/04/2021,,,-1,6,FALSE,620,11,1448,214,214,MANUAL_POSSIBLY,17.38478632,13.95324359,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-30edb307-1,ROB-UNI-30edb307,O=C(Nc1cncc2ccccc12)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,"Good docking score, met Lipinski criteria.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.818887386,0.27833572,4,,14/04/2021,,,-1,6,FALSE,10,1,44,6,6,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-7f6c0db7-1,ROB-UNI-7f6c0db7,O=C(Oc1cncc(F)c1)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,Good docking score.,,,,,,,,,,FALSE,FALSE,2.908285553,0.29025242,4,,14/04/2021,,,-1,6,FALSE,10,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-f098ae62-1,ROB-UNI-f098ae62,O=C(Oc1cccnc1)N(c1cccc(C(F)(F)F)c1)c1cccc2c1CCOC2,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,Good docking scores.,,,,,,,,,,FALSE,FALSE,2.746627163,0.09338117,1,,14/04/2021,,,-1,6,FALSE,10,1,22,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-718ed485-1,ROB-UNI-718ed485,O=C(Nc1cncc2ccccc12)C1=CCCc2ccc(C(F)(F)F)cc21,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,Good docking scores.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.562944543,0.27660888,3,,14/04/2021,,,-1,6,FALSE,10,1,22,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-1,PET-UNK-9b23ef84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.439442488,0.72406656,,,14/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-2,PET-UNK-9b23ef84,CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.911447015,0,0,,14/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-3,PET-UNK-9b23ef84,CC(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.058772933,0.3617716,3,,14/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-4,PET-UNK-9b23ef84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.692520621,0.68186617,,,14/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-5,PET-UNK-9b23ef84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.814097088,0.7640458,,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-6,PET-UNK-9b23ef84,O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2nnco2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.374465549,0.2360932,2,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-7,PET-UNK-9b23ef84,O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2nnco2)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.502264637,0.3925844,3,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-8,PET-UNK-9b23ef84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.72499139,0.7077988,,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-9,PET-UNK-9b23ef84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.845861971,0.8304039,,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-10,PET-UNK-9b23ef84,O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncno2)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.535855088,0.48836806,4,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-11,PET-UNK-9b23ef84,O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncno2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.408846363,0.27722186,2,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-12,PET-UNK-9b23ef84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.737562159,0.70614445,,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-13,PET-UNK-9b23ef84,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.858159462,0.8206695,,,15/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-14,PET-UNK-9b23ef84,O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncon2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.40792763,0.2517553,2,,16/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b23ef84-15,PET-UNK-9b23ef84,O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncon2)Cc2cc(F)c(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 3 acetyl-tetrahydroisoquinolines (Design 2 is the S enantiomer of MAT-POS-dd3ad2b5-2 and this is indicated in the PDB file associated with the submission) and 12 analogs with oxadiazole as a non-hydrolyzable, amide replacement. The obvious first step to in using these non-hydrolyzable amide replacements would be to establish potency for the parent N-acetyl tetrahydroisoquinoline and I do not anticipate significant potency gains to result from replacing acetyl with oxadiazole. If using these non-hydrolyzable amide replacements, I would recommend synthesizing one or more of the 1,3,4-oxadiazoles (Designs 4-7) since these are likely to have better physicochemical characteristics than the corresponding 1,2,4-oxadiazoles (see Boström et al https://doi. org/10. 1021%2Fjm2013248 | Goldberg et al https://doi. org/10. 1039/C2MD20054F ). I have included the corresponding 1,2,4-oxadiazoles in the submission in case these are of interest to the design team Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The P0157 A chain was used for modelling designs with methoxy on the tetrahydroisoquinoline and the X11612 A chain was used for modelling designs lacking this structural feature. The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] X11612 A chain [4] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [5] Binding mode predicted for PET-UNK-9bf1291a-3 [6-20] Binding modes predicted for Designs 1-15",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.534957475,0.39223987,4,,16/04/2021,,,-1,6,FALSE,620,15,1655,242,242,MANUAL_POSSIBLY,22.03137255,14.59928431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-83ecb295-1,ROB-UNI-83ecb295,CC(C)(C)c1ccc(NC(=O)CN(C(=O)c2ccco2)c2cc(F)cc(OC3CC(=O)N3)c2)cc1,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,Good docking scores.,,,,,,,,,Ugi,FALSE,FALSE,3.209605238,0.3336506,3,,16/04/2021,,,-1,6,FALSE,10,1,22,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-afd54964-1,ROB-UNI-afd54964,O=C(Nc1cncc2cc(F)c(F)cc12)[C@H]1CCOc2ccccc21,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,Good docking score.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.920433153,0.28569758,2,,16/04/2021,,,-1,6,FALSE,10,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-UNI-6ee2df8c-1,ROB-UNI-6ee2df8c,O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21,,Robbie Mcilwaine,FALSE,FALSE,FALSE,FALSE,FALSE,Good docking score.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.975384743,0.28811598,1,,16/04/2021,,,-1,6,FALSE,10,1,21,3,3,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ec6d90b7-1,MAT-POS-ec6d90b7,O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.749535654,0.16678855,1,,16/04/2021,,14/04/2021,6,6,FALSE,862,7,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ec6d90b7-2,MAT-POS-ec6d90b7,O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.749535654,0.16678855,1,,16/04/2021,,14/04/2021,6,6,FALSE,862,7,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ec6d90b7-3,MAT-POS-ec6d90b7,O=C(Nc1cncc2ccncc12)[C@H]1CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.133748538,0,0,,16/04/2021,,14/04/2021,6,6,FALSE,862,7,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ec6d90b7-4,MAT-POS-ec6d90b7,CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314229832,0.3284003,2,,16/04/2021,,14/04/2021,6,6,FALSE,862,7,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ec6d90b7-5,MAT-POS-ec6d90b7,O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.125624868,0.34500042,2,,16/04/2021,,14/04/2021,6,6,FALSE,862,7,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ec6d90b7-6,MAT-POS-ec6d90b7,COc1ccc2cncc(NC(=O)[C@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.087329133,0.35005984,2,,17/04/2021,,14/04/2021,6,6,FALSE,862,7,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ec6d90b7-7,MAT-POS-ec6d90b7,O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Enantiopure compounds from latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.033557301,0.29314283,2,,17/04/2021,,14/04/2021,6,6,FALSE,862,7,45,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-1,MAT-POS-162a9720,CC(N)c1cn(-c2ccccc2)nn1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,2.625826349,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-2,MAT-POS-162a9720,O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system. Used pharmacophoric features and fluorine,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.015403068,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,253,103,103,MANUAL_POSSIBLY,35.63923077,23.52211154,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-3,MAT-POS-162a9720,O=C1Cc2ccc(Br)cc2N1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,2.220641527,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-4,MAT-POS-162a9720,O=C(CCl)N1CCN(c2ccc(F)cc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,1.801909851,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-5,MAT-POS-162a9720,O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,1.958020496,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-6,MAT-POS-162a9720,O=C(CCl)NC1CCOc2ccccc21,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,2.554610787,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-7,MAT-POS-162a9720,Nc1cccc(OCc2ccccc2)c1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,1.418286615,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-8,MAT-POS-162a9720,CC1CCN(Cc2c[nH]c3ccccc23)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,1.843077351,0,0,,17/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-9,MAT-POS-162a9720,CC(C)(O)CNC(=O)CCl,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,2.48517829,0,0,,18/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-10,MAT-POS-162a9720,Fc1ccc(Cn2cnc3ccccc32)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,1.663927505,0,0,,18/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-11,MAT-POS-162a9720,COc1ccc(C(=O)NCC(N)=O)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,1.494199535,0,0,,18/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-12,MAT-POS-162a9720,O=S1(=O)CCN(Cc2ccco2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,2.363974816,0,0,,18/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-13,MAT-POS-162a9720,COCCn1ccc(Br)cc1=O,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,2.365769533,0,0,,18/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-162a9720-14,MAT-POS-162a9720,CC1CNCCN1CCO,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Fragments from the original screen that were never registered into the system,,,,,,,,,,FALSE,FALSE,2.941508152,0,0,,18/04/2021,,16/04/2021,6,6,FALSE,862,15,79,12,12,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1b5395f9-1,EDJ-MED-1b5395f9,COc1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Using learning from MAT-POS-dd3ad2b5-4 and MAT-POS-ec6d90b7-6.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204706596,0.320405,3,,18/04/2021,,,-1,6,FALSE,770,6,64,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1b5395f9-2,EDJ-MED-1b5395f9,COc1ccc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Using learning from MAT-POS-dd3ad2b5-4 and MAT-POS-ec6d90b7-6.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204706596,0.320405,3,,18/04/2021,,,-1,6,FALSE,770,6,64,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1b5395f9-3,EDJ-MED-1b5395f9,COc1ccc2cncc(NC(=O)[C@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Using learning from MAT-POS-dd3ad2b5-4 and MAT-POS-ec6d90b7-6.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204706596,0.320405,3,,18/04/2021,,,-1,6,FALSE,770,6,64,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1b5395f9-4,EDJ-MED-1b5395f9,CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Using learning from MAT-POS-dd3ad2b5-4 and MAT-POS-ec6d90b7-6.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.234438086,0.3201727,3,,19/04/2021,,,-1,6,FALSE,770,6,64,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1b5395f9-5,EDJ-MED-1b5395f9,CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Using learning from MAT-POS-dd3ad2b5-4 and MAT-POS-ec6d90b7-6.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.234438086,0.3201727,3,,19/04/2021,,,-1,6,FALSE,770,6,64,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1b5395f9-6,EDJ-MED-1b5395f9,CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Using learning from MAT-POS-dd3ad2b5-4 and MAT-POS-ec6d90b7-6.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.234438086,0.3201727,3,,19/04/2021,,,-1,6,FALSE,770,6,64,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, OLG-UNK-911c2067-1,OLG-UNK-911c2067,[N]c1sccc1CN(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1,,Olga Okrut,FALSE,FALSE,FALSE,FALSE,FALSE,Variation of PET-UNK-b75fdf9f-1 with preserved substructure (O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1) to keep main chemical and physical properties The compound was created and tested purely by ML algorithms,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.728565015,0.1646852,2,,19/04/2021,,,-1,6,FALSE,1,1,210,31,31,MANUAL_POSSIBLY,14.47121212,15.79996667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0cc03aae-1,PET-UNK-0cc03aae,CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The five designs in this submission are intended to make non-polar contact with the ‘floor’ of the S1 subsite while attempting to minimize contact between polar ligand atoms with non-polar molecular surface of the protein. Only the methylsulfonyl oxygen (Design 3 and Design 4) appears to accept hydrogen bonds from the protein and the amide oxygens in Design 1 and Design 2 are solvent exposed. The N-methyl analogs (Design 2 and Design 4) appear to better prospects than their des-methyl equivalents Design 1 and Design 3) Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] Protein from the energy-minimized complex with Design 4 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.334239445,0.32737762,2,,19/04/2021,,,-1,6,FALSE,620,5,897,137,137,MANUAL_POSSIBLY,19.27945946,14.86034865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0cc03aae-2,PET-UNK-0cc03aae,CC(=O)N(C)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The five designs in this submission are intended to make non-polar contact with the ‘floor’ of the S1 subsite while attempting to minimize contact between polar ligand atoms with non-polar molecular surface of the protein. Only the methylsulfonyl oxygen (Design 3 and Design 4) appears to accept hydrogen bonds from the protein and the amide oxygens in Design 1 and Design 2 are solvent exposed. The N-methyl analogs (Design 2 and Design 4) appear to better prospects than their des-methyl equivalents Design 1 and Design 3) Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] Protein from the energy-minimized complex with Design 4 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.43232669,0.32727462,2,,19/04/2021,,,-1,6,FALSE,620,5,897,137,137,MANUAL_POSSIBLY,19.27945946,14.86034865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0cc03aae-3,PET-UNK-0cc03aae,CS(=O)(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The five designs in this submission are intended to make non-polar contact with the ‘floor’ of the S1 subsite while attempting to minimize contact between polar ligand atoms with non-polar molecular surface of the protein. Only the methylsulfonyl oxygen (Design 3 and Design 4) appears to accept hydrogen bonds from the protein and the amide oxygens in Design 1 and Design 2 are solvent exposed. The N-methyl analogs (Design 2 and Design 4) appear to better prospects than their des-methyl equivalents Design 1 and Design 3) Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] Protein from the energy-minimized complex with Design 4 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.423103021,0.32787958,2,,19/04/2021,,,-1,6,FALSE,620,5,897,137,137,MANUAL_POSSIBLY,19.27945946,14.86034865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0cc03aae-4,PET-UNK-0cc03aae,CN(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)S(C)(=O)=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The five designs in this submission are intended to make non-polar contact with the ‘floor’ of the S1 subsite while attempting to minimize contact between polar ligand atoms with non-polar molecular surface of the protein. Only the methylsulfonyl oxygen (Design 3 and Design 4) appears to accept hydrogen bonds from the protein and the amide oxygens in Design 1 and Design 2 are solvent exposed. The N-methyl analogs (Design 2 and Design 4) appear to better prospects than their des-methyl equivalents Design 1 and Design 3) Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] Protein from the energy-minimized complex with Design 4 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.481554042,0.32837293,2,,19/04/2021,,,-1,6,FALSE,620,5,897,137,137,MANUAL_POSSIBLY,19.27945946,14.86034865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0cc03aae-5,PET-UNK-0cc03aae,N#CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The five designs in this submission are intended to make non-polar contact with the ‘floor’ of the S1 subsite while attempting to minimize contact between polar ligand atoms with non-polar molecular surface of the protein. Only the methylsulfonyl oxygen (Design 3 and Design 4) appears to accept hydrogen bonds from the protein and the amide oxygens in Design 1 and Design 2 are solvent exposed. The N-methyl analogs (Design 2 and Design 4) appear to better prospects than their des-methyl equivalents Design 1 and Design 3) Protein-ligand complexes were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] Protein from the energy-minimized complex with Design 4 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411265795,0.3259578,2,,19/04/2021,,,-1,6,FALSE,620,5,897,137,137,MANUAL_POSSIBLY,19.27945946,14.86034865,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-2cc8a57a-1,CLI-TLC-2cc8a57a,COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"Appears to bind favorably in 6w63. pdb, I used szybki (OpenEye).",,,,,,,,,,FALSE,FALSE,1.850903271,0,0,,19/04/2021,,,-1,6,FALSE,13,1,65,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-0b41e95c-1,CLI-TLC-0b41e95c,CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)c1nnn[nH]1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,favorable binding interaction in 6w63. pdb calculated with syzbki.,,,,,,,,,,FALSE,FALSE,3.272183153,0.28193545,2,,20/04/2021,,,-1,6,FALSE,13,1,67,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-6e8ddb09-1,CLI-TLC-6e8ddb09,CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(O)CCCNC1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,favorable binding interactions in 6w63 calculated with syzbki.,,,,,,,,,,FALSE,FALSE,3.598189757,0.9224503,,,20/04/2021,,,-1,6,FALSE,13,1,64,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-0925f3e9-1,CLI-TLC-0925f3e9,CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(C)NCC[C@H]1O,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"6w63, favorable syzbki binding interactions.",,,,,,,,,,FALSE,FALSE,3.859673399,0.39394858,3,,20/04/2021,,,-1,6,FALSE,13,1,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-8d4e5055-1,ERI-UCB-8d4e5055,O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.058260536,0,0,,20/04/2021,27/04/2021,,-1,6,FALSE,117,6,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-8d4e5055-2,ERI-UCB-8d4e5055,O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.070092151,0.3165911,2,,20/04/2021,27/04/2021,,-1,6,FALSE,117,6,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-8d4e5055-3,ERI-UCB-8d4e5055,CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.957883546,0,0,,20/04/2021,27/04/2021,,-1,6,FALSE,117,6,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-8d4e5055-4,ERI-UCB-8d4e5055,CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1,,Eric Jnoff,FALSE,FALSE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.970536127,0.26913178,2,,20/04/2021,,,-1,6,FALSE,117,6,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-8d4e5055-5,ERI-UCB-8d4e5055,O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)[C@@H]1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.772145643,0.30325434,2,,20/04/2021,27/04/2021,,-1,6,FALSE,117,6,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ERI-UCB-8d4e5055-6,ERI-UCB-8d4e5055,O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Eric Jnoff,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.760442633,0,0,,20/04/2021,27/04/2021,,-1,6,FALSE,117,6,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-571deb56-1,JAG-UCB-571deb56,CS(C)(=O)=NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.413305429,0.4760051,,,20/04/2021,27/04/2021,,-1,6,FALSE,148,7,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-571deb56-2,JAG-UCB-571deb56,CS(=O)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.041765178,0.38458464,2,,21/04/2021,27/04/2021,,-1,6,FALSE,148,7,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-571deb56-3,JAG-UCB-571deb56,Cc1nccn1Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.100265236,0,0,,21/04/2021,27/04/2021,,-1,6,FALSE,148,7,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-571deb56-4,JAG-UCB-571deb56,CS(=N)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.506723807,0.32172742,1,,21/04/2021,27/04/2021,,-1,6,FALSE,148,7,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-571deb56-5,JAG-UCB-571deb56,C[S+]([O-])Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.764462551,0.6509609,4,,21/04/2021,27/04/2021,,-1,6,FALSE,148,7,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-571deb56-6,JAG-UCB-571deb56,CS(=N)(=O)NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Jag Heer,FALSE,TRUE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.561294051,0.41844967,3,,21/04/2021,27/04/2021,,-1,6,FALSE,148,7,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAG-UCB-571deb56-7,JAG-UCB-571deb56,N#C/N=C(\N)NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1,,Jag Heer,FALSE,FALSE,FALSE,FALSE,FALSE,"Substituted isoquinoline to reduce LogD, improve metabolic stability, improve solubility and maintain potency.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.379513257,0.4138882,3,,21/04/2021,,,-1,6,FALSE,148,7,112,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b9d6aec1-1,RAL-THA-b9d6aec1,CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamide as alternative to sulfone substituent on the IQ ring. Less electron withdrawing than sulfone (?), and therefore less reduction of the basicity of the IQ nitrogen",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.020479301,0.26248518,2,,21/04/2021,,,-1,6,FALSE,217,3,175,26,26,MANUAL_POSSIBLY,10.73922078,12.7267013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b9d6aec1-2,RAL-THA-b9d6aec1,CNS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamide as alternative to sulfone substituent on the IQ ring. Less electron withdrawing than sulfone (?), and therefore less reduction of the basicity of the IQ nitrogen",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.024270056,0.31282735,2,,21/04/2021,,,-1,6,FALSE,217,3,175,26,26,MANUAL_POSSIBLY,10.73922078,12.7267013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-b9d6aec1-3,RAL-THA-b9d6aec1,NS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Sulfonamide as alternative to sulfone substituent on the IQ ring. Less electron withdrawing than sulfone (?), and therefore less reduction of the basicity of the IQ nitrogen",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.991368454,0.3062338,2,,21/04/2021,,,-1,6,FALSE,217,3,175,26,26,MANUAL_POSSIBLY,10.73922078,12.7267013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-10fcb19e-1,EDG-MED-10fcb19e,COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Sulfonamide, reversed sulfonamide and pyrazole are precedented to reduce rodent metabolism from search of MedChemica's ADMET rule database. Conformations and overlays with original crystal structure generated with RDKit and MMFF, clashed filtered from script by Lauren. Reid@medchemica. com. Positive intgeraction possible with Asn 142 and Glu 166. Crystal structure used is Mpro-P0157_0A_bound. pdb",0.145,6.838631998,,P1661,P1661,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.413211019,0.4406256,3,22/04/2021,22/04/2021,27/04/2021,15/06/2021,7,6,FALSE,770,5,399,55,55,DOCKING,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-10fcb19e-2,EDG-MED-10fcb19e,COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Sulfonamide, reversed sulfonamide and pyrazole are precedented to reduce rodent metabolism from search of MedChemica's ADMET rule database. Conformations and overlays with original crystal structure generated with RDKit and MMFF, clashed filtered from script by Lauren. Reid@medchemica. com. Positive intgeraction possible with Asn 142 and Glu 166. Crystal structure used is Mpro-P0157_0A_bound. pdb",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.403192451,0.39723957,3,,22/04/2021,27/04/2021,,-1,6,FALSE,770,5,399,55,55,DOCKING,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-10fcb19e-3,EDG-MED-10fcb19e,CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Sulfonamide, reversed sulfonamide and pyrazole are precedented to reduce rodent metabolism from search of MedChemica's ADMET rule database. Conformations and overlays with original crystal structure generated with RDKit and MMFF, clashed filtered from script by Lauren. Reid@medchemica. com. Positive intgeraction possible with Asn 142 and Glu 166. Crystal structure used is Mpro-P0157_0A_bound. pdb",0.594,6.226213555,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.431010488,0.43755063,4,22/04/2021,22/04/2021,27/04/2021,23/06/2021,7,6,FALSE,770,5,399,55,55,DOCKING,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-10fcb19e-4,EDG-MED-10fcb19e,CNS(=O)(=O)c1ccc2c(NC(=O)C3(O)CCOc4ccc(Cl)cc43)cncc2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sulfonamide, reversed sulfonamide and pyrazole are precedented to reduce rodent metabolism from search of MedChemica's ADMET rule database. Conformations and overlays with original crystal structure generated with RDKit and MMFF, clashed filtered from script by Lauren. Reid@medchemica. com. Positive intgeraction possible with Asn 142 and Glu 166. Crystal structure used is Mpro-P0157_0A_bound. pdb",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.302068862,0.39184707,3,,22/04/2021,,,-1,6,FALSE,770,5,399,55,55,DOCKING,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-10fcb19e-5,EDG-MED-10fcb19e,COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Sulfonamide, reversed sulfonamide and pyrazole are precedented to reduce rodent metabolism from search of MedChemica's ADMET rule database. Conformations and overlays with original crystal structure generated with RDKit and MMFF, clashed filtered from script by Lauren. Reid@medchemica. com. Positive intgeraction possible with Asn 142 and Glu 166. Crystal structure used is Mpro-P0157_0A_bound. pdb",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.541234467,0.4372804,3,,22/04/2021,,,-1,6,FALSE,770,5,399,55,55,DOCKING,15.63959906,14.58743396,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PAT-MCD-fb0933e5-1,PAT-MCD-fb0933e5,CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1,,Patrick Keane,FALSE,FALSE,FALSE,FALSE,FALSE,"The reasoning my the above compound is due the piperazine chloroacetamide being a pharmacophore of several compounds that I found inspiration from. The two chlorines on the benzyl group in the 3 and 5 positions showed to be more potent than just the singular chloro group. Additionally, the isopropyl group on the piperazine showed potential to increase potency, but in the crystal structure, there appears to be a Threonine in the region, so the methoxy group might form a stronger hydrogen bond than the isopropyl group while staying more hydrophobic",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.082554914,0.487278,3,,22/04/2021,,,-1,6,FALSE,1,1,554,90,90,MANUAL_POSSIBLY,15.90589744,10.69356081,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAY-UNK-11f5bdbd-1,JAY-UNK-11f5bdbd,O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,,Jayce Klingenberg,FALSE,FALSE,FALSE,FALSE,FALSE,"The chloroacetamide warhead was left unchanged as my previous research on this similar molecule has only resulted in a decrease in potency when modifying the warhead. The piperazine core structure, chloroacetamide warhead and aromatic ring on the other side of the warhead appear to be part of the pharmacophore of this specific group of compounds. Lastly, some of the more potent compounds appear to have a chlorine attached to the aromatic ring indicating that could result in an increase in potency, rather than the use of the fluorine",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.042766697,0.08297523,1,,22/04/2021,,,-1,6,FALSE,1,1,540,88,88,DOCKING,15.96872659,11.1401015,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAI-MCD-cb49037b-1,KAI-MCD-cb49037b,O=C(CCl)N1CCN(S(=O)(=O)Cc2cc(F)cc(F)c2)CC1,,Kaitlin Murphy,FALSE,FALSE,FALSE,FALSE,FALSE,"I was looking at other compounds and their pharmacophore elements. This was actually an assignment for my medicinal chemistry class and we have been learning about the SARS-CoV-2 antivirals, proteases, etc",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.335924896,0.090074554,1,,23/04/2021,,,-1,6,FALSE,1,1,207,31,31,MANUAL_POSSIBLY,11.06181818,10.67520303,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JON-MCD-47e58de1-1,JON-MCD-47e58de1,O=C(CCl)N1CCN2C(CCCC2c2cccc(F)c2)C1,,Jonah Ruskin,FALSE,FALSE,FALSE,FALSE,FALSE,"The chloroacetamide warhead was left unaltered from the other structures, and piperazine was still incorporated. This was inspired by the most potent piperazine-chloroacetamide derivative in the fluorescence assay. A second ring was fused to the piperazine in place of an isobutyl group, and this might reveal whether having a more rigid structure increases potency. Additionally, this moves the hydrophobic region of the molecule closer to the aromatic ring, which resembles the most potent piperazine-chloroacetamide derivative in the RapidFire assay. Finally, fluorine was substituted in the 3-position on the aromatic ring because it is more electron-withdrawing than chlorine. This might reveal the importance of having an electron-deficient aromatic ring",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.070245358,0.4550969,3,,23/04/2021,,,-1,6,FALSE,1,1,764,108,108,MANUAL_POSSIBLY,15.40575758,10.86183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNK-2ebea07b-1,MAR-UNK-2ebea07b,C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O,,Mariah Meehan,FALSE,FALSE,FALSE,FALSE,FALSE,"The rationale for this design is based on the importance of the gamma-lactam interaction with the Mpro seen by numerous reversible covalent inhibitors, including Pfizer's oral antiviral entering Phase 1 clinical trials",,,,,,,,,,FALSE,FALSE,2.406806047,0.13357009,1,,23/04/2021,,,-1,6,FALSE,1,1,220,33,33,MANUAL_POSSIBLY,20.90757576,13.88602727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-df8adf26-1,JOH-UNI-df8adf26,O=C1Nc2cncc3cccc(c23)/C=C/CO[C@]12CCOc1ccc(Cl)cc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Some kind of macrocyclisation. Can we lock the active leads into a macrocycle? Reduced degrees of freedom, lower efflux etc. Sometimes allows better BBB penetration also Sorry, these look ugly!!!! Just some exemplars and a general locking concept for some of the leads but not modelled. Should be readily made by RCM (metathesis) chemistry from e. g. a styrene and an allyl ether",,,,,,,,,,FALSE,FALSE,4.492357283,0.4390981,3,,23/04/2021,,,-1,6,FALSE,251,5,379,63,63,MANUAL_POSSIBLY,7.796785714,9.764516964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-df8adf26-2,JOH-UNI-df8adf26,O=C1Nc2cncc3cccc(c23)OCCO[C@]12CCOc1ccc(Cl)cc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Some kind of macrocyclisation. Can we lock the active leads into a macrocycle? Reduced degrees of freedom, lower efflux etc. Sometimes allows better BBB penetration also Sorry, these look ugly!!!! Just some exemplars and a general locking concept for some of the leads but not modelled. Should be readily made by RCM (metathesis) chemistry from e. g. a styrene and an allyl ether",,,,,,,,,,FALSE,FALSE,4.299002499,0.42938453,3,,23/04/2021,,,-1,6,FALSE,251,5,379,63,63,MANUAL_POSSIBLY,7.796785714,9.764516964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-df8adf26-3,JOH-UNI-df8adf26,O=C1Nc2cncc3cccc(c23)CCCO[C@]12CCOc1ccc(Cl)cc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Some kind of macrocyclisation. Can we lock the active leads into a macrocycle? Reduced degrees of freedom, lower efflux etc. Sometimes allows better BBB penetration also Sorry, these look ugly!!!! Just some exemplars and a general locking concept for some of the leads but not modelled. Should be readily made by RCM (metathesis) chemistry from e. g. a styrene and an allyl ether",,,,,,,,,,FALSE,FALSE,4.284850716,0.4439538,3,,24/04/2021,,,-1,6,FALSE,251,5,379,63,63,MANUAL_POSSIBLY,7.796785714,9.764516964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-df8adf26-4,JOH-UNI-df8adf26,O=C1Nc2cnccc2C/C=C\CO[C@]12CCOc1ccc(Cl)cc12,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Some kind of macrocyclisation. Can we lock the active leads into a macrocycle? Reduced degrees of freedom, lower efflux etc. Sometimes allows better BBB penetration also Sorry, these look ugly!!!! Just some exemplars and a general locking concept for some of the leads but not modelled. Should be readily made by RCM (metathesis) chemistry from e. g. a styrene and an allyl ether",,,,,,,,,,FALSE,FALSE,4.486976887,0.44330326,4,,24/04/2021,,,-1,6,FALSE,251,5,379,63,63,MANUAL_POSSIBLY,7.796785714,9.764516964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-df8adf26-5,JOH-UNI-df8adf26,Cc1cncc2c1/C=C\CCO[C@]1(CCOc3ccc(Cl)cc31)C(=O)N2,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,"Some kind of macrocyclisation. Can we lock the active leads into a macrocycle? Reduced degrees of freedom, lower efflux etc. Sometimes allows better BBB penetration also Sorry, these look ugly!!!! Just some exemplars and a general locking concept for some of the leads but not modelled. Should be readily made by RCM (metathesis) chemistry from e. g. a styrene and an allyl ether",,,,,,,,,,FALSE,FALSE,4.552531933,0.3872561,3,,24/04/2021,,,-1,6,FALSE,251,5,379,63,63,MANUAL_POSSIBLY,7.796785714,9.764516964,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5f1400cf-1,MAT-POS-5f1400cf,Cn1cc(N2CCC(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)cn1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemic forms of compounds that arrived in the last shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.861646062,0,0,,24/04/2021,,21/04/2021,6,6,FALSE,862,2,62,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5f1400cf-2,MAT-POS-5f1400cf,CN(CCO)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cn1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemic forms of compounds that arrived in the last shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.526071905,0,0,,24/04/2021,,21/04/2021,6,6,FALSE,862,2,62,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-MCD-d830d9d8-1,MAT-MCD-d830d9d8,CSCC(c1cc(F)cc(F)c1)N1CCN(C(=O)CCCl)CC1,,Matthew Ulrick,FALSE,FALSE,FALSE,FALSE,FALSE,Done by eye. I focused on the common elements that had been posted on the site and the X-ray crystal structure of SARS CoV Mprotease.,,,,,,,,,,FALSE,FALSE,3.030937075,0.28240663,1,,25/04/2021,,,-1,6,FALSE,1,1,135,25,25,MANUAL_POSSIBLY,3.134102564,11.35405897,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAT-UNK-b2a0d5b1-1,KAT-UNK-b2a0d5b1,O=C(CCl)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,,Kathryn Dixon,FALSE,FALSE,FALSE,FALSE,FALSE,"inspired by data from previous compound, use flourine to increase oral bioavailability and potency.",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.122314066,1,1,,25/04/2021,,,-1,6,FALSE,2,1,101,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAT-UNK-48001bce-1,KAT-UNK-48001bce,O=C(CCl)N1CCN(S(=O)(=O)C2C=CC=C2F)CC1,,Kat Dixon,FALSE,FALSE,FALSE,FALSE,FALSE,"lower molecular weight, fluorine for increased bioavailability and potency. Done by eye. Focused on elements in the LON-WEI-8f408cad-4 series and Mpro structure",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.540520062,0.79848105,,,25/04/2021,,,-1,6,FALSE,1,2,333,136,136,MANUAL_POSSIBLY,46.67902256,25.07352556,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KAT-UNK-c8a6cb16-1,KAT-UNK-c8a6cb16,O=C(CCl)N1CCN(S(=O)(=O)C2CCCC2F)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Done by eye. Focused on elements in the LON-WEI-8f408cad-4 series and Mpro structure,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.512240503,0.2008299,1,,25/04/2021,,,-1,6,FALSE,1878,1,86,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-93390d0c-1,EDJ-MED-93390d0c,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,permutation of iv cassette compounds with best exposure in mouse. Variation of isoquinoline sulphone position.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.283907224,0.39919388,4,,25/04/2021,,,-1,6,FALSE,770,4,112,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-93390d0c-2,EDJ-MED-93390d0c,CS(=O)(=O)c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,permutation of iv cassette compounds with best exposure in mouse. Variation of isoquinoline sulphone position.,0.744,6.128427064,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.271864407,0.4199854,4,26/04/2021,26/04/2021,27/04/2021,15/06/2021,7,6,FALSE,770,4,112,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-93390d0c-3,EDJ-MED-93390d0c,CO[C@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCOc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,permutation of iv cassette compounds with best exposure in mouse. Variation of isoquinoline sulphone position.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.519704986,0.41439185,3,,26/04/2021,,,-1,6,FALSE,770,4,112,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-93390d0c-4,EDJ-MED-93390d0c,CO[C@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2cc(F)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,permutation of iv cassette compounds with best exposure in mouse. Variation of isoquinoline sulphone position.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.531327705,0.41861504,3,,26/04/2021,,,-1,6,FALSE,770,4,112,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b7309adf-1,EDJ-MED-b7309adf,O=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,7 Substituted isoquinolines to test metabolic block as highlighted by SMARTCyp.,0.77,6.113509275,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.201775591,0.31363964,3,26/04/2021,26/04/2021,27/04/2021,02/06/2021,7,6,FALSE,770,2,81,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b7309adf-2,EDJ-MED-b7309adf,O=C(Nc1cncc2cc(Cl)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,7 Substituted isoquinolines to test metabolic block as highlighted by SMARTCyp.,0.838,6.076755981,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.188672757,0.31376815,3,26/04/2021,26/04/2021,27/04/2021,02/06/2021,7,6,FALSE,770,2,81,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HYO-UNK-50298ba0-1,HYO-UNK-50298ba0,O=C(CCl)N1CCN(Cc2cc(Cl)cc3cc(Cl)ccc23)CC1,,Hyosik Kim,FALSE,FALSE,FALSE,FALSE,FALSE,Added two benzene rings at the opposite end of the chloroacetyl end. Each of the benzene rings is attached to a chlorine atom,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.166113501,0.24779738,2,,26/04/2021,,,-1,6,FALSE,4,1,127,23,23,MANUAL_POSSIBLY,9.71,10.54975,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HYO-UNK-1819783d-1,HYO-UNK-1819783d,O=C(CCl)N1CCN2CN(c3cc(Cl)cc(Cl)c3)CC2C1,,Hyosik Kim,FALSE,FALSE,FALSE,FALSE,FALSE,Addition of cyclopentane in the pharmacophoric region (center of the structure). Two chlorine atoms are attached to the benzene ring at the end,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.100336783,0.40734917,3,,26/04/2021,,,-1,6,FALSE,4,1,145,23,23,MANUAL_POSSIBLY,9.128333333,10.81086667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, HYO-UNK-1dbfcf16-1,HYO-UNK-1dbfcf16,COc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C[C@H]1CC(C)C,,Hyosik Kim,FALSE,FALSE,FALSE,FALSE,FALSE,Attachment of ether on the benzene ring,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.827215595,0.23985715,1,,26/04/2021,,,-1,6,FALSE,4,1,41,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-NON-ff38eb21-1,JUL-NON-ff38eb21,C1CC23C4(C1)C15CCCC16C17CCCC18C19CCCC1%10C1%11CCCC1%12C1%13CCCC21C31C45C67C89C%11%10C%13%121,,Juliano Zago,FALSE,FALSE,FALSE,FALSE,FALSE,By eye.,,,,,,,,,,FALSE,FALSE,6.484838664,1,,,26/04/2021,,,-1,6,FALSE,1,1,9,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, J__-UNK-6ae33026-1,J__-UNK-6ae33026,COc1ccc(C[C@H]2C(=O)O[C@H](C)[C@H](NC(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)C(C)=O)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)CC(=O)NC(C)(CC(C)C)C(=O)N3CC[C@H](C3)C(=O)N2C)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Plitidepsin.,,,,,,,,,,FALSE,FALSE,7.088524666,1,,,26/04/2021,,,-1,6,FALSE,1878,1,14,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6bf93aa8-1,EDJ-MED-6bf93aa8,CNS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Fixing the SMILES for EDG-MED-10fcb19e-4.,0.767,6.115204636,,P1783,P1783,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.419521363,0.4193814,4,27/04/2021,27/04/2021,27/04/2021,07/07/2021,7,6,FALSE,770,1,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHR-MCD-2f2b3cc8-1,CHR-MCD-2f2b3cc8,C[C@@H]1CN(C2CNc3cc(F)ccc32)CCN1C(=O)CCl,,Christian Brown,FALSE,FALSE,FALSE,FALSE,FALSE,Contains the piperazine ring and 2-chloroethanone that are a signature of this inhibitory compounds. I was inspired by a similar compound with a heterocyclic sulfur based ring. I decided to change the heteroatom in the ring to a nitrogen to increase stability. I also added a benzene group in order to make the molecule more planar and help create a larger hydrophobic pocket,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.465182568,0.27545774,1,,27/04/2021,,,-1,6,FALSE,1,1,377,63,63,MANUAL_POSSIBLY,11.28038462,11.00142308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e6e0c683-1,ALP-POS-e6e0c683,COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Focusing on addressing metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.458610099,0.329517,2,,27/04/2021,27/04/2021,,-1,6,FALSE,893,4,35,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e6e0c683-2,ALP-POS-e6e0c683,COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Focusing on addressing metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.473908153,0.32918677,2,,27/04/2021,,,-1,6,FALSE,893,4,35,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e6e0c683-3,ALP-POS-e6e0c683,CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Focusing on addressing metabolism,0.642,6.192464972,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.257395134,0.2553609,2,27/04/2021,27/04/2021,27/04/2021,26/05/2021,6,6,FALSE,893,4,35,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e6e0c683-4,ALP-POS-e6e0c683,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Focusing on addressing metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.330635491,0.46864617,5,,27/04/2021,27/04/2021,,-1,6,FALSE,893,4,35,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-14f31916-1,MAT-POS-14f31916,Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Following up on JIN-POS-6dc588a4-22. Isolated intermediates / side products from synthesis at Enamine,0.228,6.642065153,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.096531862,0.25966582,2,28/04/2021,28/04/2021,27/04/2021,18/05/2021,6,6,FALSE,862,7,215,87,87,MANUAL_POSSIBLY,27.63626506,22.59209518,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-14f31916-2,MAT-POS-14f31916,NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Following up on JIN-POS-6dc588a4-22. Analogs of already made compounds but without the sulfone on the isoquinoline,0.761,6.118615343,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.158245658,0.21063656,1,28/04/2021,28/04/2021,06/07/2021,15/06/2021,7,6,FALSE,862,7,241,98,98,MANUAL_POSSIBLY,31.82957447,23.08102766,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-14f31916-3,MAT-POS-14f31916,CNC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Following up on JIN-POS-6dc588a4-22.,0.571,6.243363892,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.142204857,0.23377055,1,28/04/2021,28/04/2021,27/04/2021,15/06/2021,7,6,FALSE,862,7,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-14f31916-4,MAT-POS-14f31916,Cc1nc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Following up on JIN-POS-6dc588a4-22.,3.23,5.490797478,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.182121159,0.25157797,1,28/04/2021,28/04/2021,27/04/2021,15/07/2021,7,6,FALSE,862,7,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-14f31916-5,MAT-POS-14f31916,O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Following up on JIN-POS-6dc588a4-22.,1.03,5.987162775,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.161679019,0.28185043,2,28/04/2021,28/04/2021,27/04/2021,29/06/2021,7,6,FALSE,862,7,38,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-139368ae-1,EDJ-MED-139368ae,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccccc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.102163573,0.15800941,1,,28/04/2021,,,-1,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-139368ae-2,EDJ-MED-139368ae,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccccc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.031801254,0.20104772,1,,28/04/2021,,,-1,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-139368ae-3,EDJ-MED-139368ae,COC1CN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.211285777,0.20433003,1,,28/04/2021,,,-1,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-139368ae-4,EDJ-MED-139368ae,N#CC1CN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.327655853,0.2018932,1,,28/04/2021,,,-1,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-139368ae-5,EDJ-MED-139368ae,CN1CCN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.113138934,0.20187692,1,,28/04/2021,,,-1,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cf877e1d-1,EDJ-MED-cf877e1d,CN(C)S(=O)(=O)N1Cc2cc(F)c(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Additional potency on MAT-POS-4223bc15-2 by addition of extra F and extra OMe. But not both,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.267891748,0.3614074,3,,28/04/2021,,,-1,6,FALSE,770,2,93,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cf877e1d-2,EDJ-MED-cf877e1d,COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Additional potency on MAT-POS-4223bc15-2 by addition of extra F and extra OMe. But not both,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.471848219,0.65423036,,,28/04/2021,,,-1,6,FALSE,770,2,93,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-93b3621f-2,ALP-POS-93b3621f,O=C(Nc1cncc2c1CCCC2)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Targeting lipophilicity and metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.634449794,0.7069077,,,28/04/2021,,,-1,6,FALSE,893,3,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-93b3621f-3,ALP-POS-93b3621f,COC1(C(=O)Nc2cncc3ccc(C(F)(F)F)cc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Targeting lipophilicity and metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.397129301,0.32842848,2,,28/04/2021,04/05/2021,,-1,6,FALSE,893,3,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-93b3621f-4,ALP-POS-93b3621f,COC1(C(=O)Nc2cncc3cc(C(F)(F)F)ccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Targeting lipophilicity and metabolism,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.391200181,0.32845274,2,,28/04/2021,,,-1,6,FALSE,893,3,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-3dacc16b-1,CHE-UNK-3dacc16b,O=C(N/N=C1\CCc2ccccc21)c1cc(-c2ccco2)nc2ccccc12,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Non-covalent inhibitors.,,,,,,,,,,FALSE,FALSE,2.341377332,0,0,,28/04/2021,,,-1,6,FALSE,12,3,26,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-3dacc16b-2,CHE-UNK-3dacc16b,O=C1c2ccccc2C2=NN=C(c3ccccc3)Cc3cccc1c32,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Non-covalent inhibitors.,,,,,,,,,,FALSE,FALSE,2.4401766,0,0,,28/04/2021,,,-1,6,FALSE,12,3,26,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CHE-UNK-3dacc16b-3,CHE-UNK-3dacc16b,CCN(C)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1,,Cheuk Hei Justin Tam,FALSE,FALSE,FALSE,FALSE,FALSE,Non-covalent inhibitors.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.217529698,0.20190562,1,,28/04/2021,,,-1,6,FALSE,12,3,26,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-0c07150b-1,CLI-TLC-0c07150b,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C(C)C,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"Paecilopeptin aldehyde positioned near cystein 145, overlays GC373_enzyme_inhibitor nicely ( eoncombo score it's 1. 2850) LPIE was -11. 3302, perhaps a prodrug can be investigated",,,,,,,,,Ugi,FALSE,FALSE,3.122697364,0.22548279,1,,28/04/2021,,,-1,6,FALSE,13,1,182,25,25,MANUAL_POSSIBLY,53.24913043,18.95180435,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0047eae5-1,EDJ-MED-0047eae5,CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Learning from MIC-UNK-91acba05-3 for metabolic stability and MAT-POS-4223bc15-18 and MAT-POS-dd3ad2b5-4 for potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.096342351,0.32712632,3,,28/04/2021,,,-1,6,FALSE,770,2,118,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0047eae5-2,EDJ-MED-0047eae5,CN(C)S(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Learning from MIC-UNK-91acba05-3 for metabolic stability and MAT-POS-4223bc15-18 and MAT-POS-dd3ad2b5-4 for potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.210628241,0.37068483,3,,29/04/2021,,,-1,6,FALSE,770,2,118,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bcc8fd08-1,PET-UNK-bcc8fd08,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Analogs of previously submitted designs in which methoxy is trideuterated (this would be expected to increase metabolic stability if the methoxy is a site of metabolism on account of the primary kinetic isotope effect). Fluoro substitution would be expected to confer metabolic stability with minimal loss of potency A pdb file is not provided since isotopically normal analogs have been submitted previously for all designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.198079022,0,0,,29/04/2021,,,-1,6,FALSE,620,6,424,65,65,MANUAL_POSSIBLY,21.26769231,12.77911538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bcc8fd08-2,PET-UNK-bcc8fd08,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Analogs of previously submitted designs in which methoxy is trideuterated (this would be expected to increase metabolic stability if the methoxy is a site of metabolism on account of the primary kinetic isotope effect). Fluoro substitution would be expected to confer metabolic stability with minimal loss of potency A pdb file is not provided since isotopically normal analogs have been submitted previously for all designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314229832,0.33040774,2,,29/04/2021,,,-1,6,FALSE,620,6,424,65,65,MANUAL_POSSIBLY,21.26769231,12.77911538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bcc8fd08-3,PET-UNK-bcc8fd08,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Analogs of previously submitted designs in which methoxy is trideuterated (this would be expected to increase metabolic stability if the methoxy is a site of metabolism on account of the primary kinetic isotope effect). Fluoro substitution would be expected to confer metabolic stability with minimal loss of potency A pdb file is not provided since isotopically normal analogs have been submitted previously for all designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.31795211,0.32864228,2,,29/04/2021,,,-1,6,FALSE,620,6,424,65,65,MANUAL_POSSIBLY,21.26769231,12.77911538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bcc8fd08-4,PET-UNK-bcc8fd08,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Analogs of previously submitted designs in which methoxy is trideuterated (this would be expected to increase metabolic stability if the methoxy is a site of metabolism on account of the primary kinetic isotope effect). Fluoro substitution would be expected to confer metabolic stability with minimal loss of potency A pdb file is not provided since isotopically normal analogs have been submitted previously for all designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.357966115,0.6782741,,,29/04/2021,,,-1,6,FALSE,620,6,424,65,65,MANUAL_POSSIBLY,21.26769231,12.77911538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bcc8fd08-5,PET-UNK-bcc8fd08,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Analogs of previously submitted designs in which methoxy is trideuterated (this would be expected to increase metabolic stability if the methoxy is a site of metabolism on account of the primary kinetic isotope effect). Fluoro substitution would be expected to confer metabolic stability with minimal loss of potency A pdb file is not provided since isotopically normal analogs have been submitted previously for all designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.46518656,0.7628578,,,29/04/2021,,,-1,6,FALSE,620,6,424,65,65,MANUAL_POSSIBLY,21.26769231,12.77911538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-bcc8fd08-6,PET-UNK-bcc8fd08,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Analogs of previously submitted designs in which methoxy is trideuterated (this would be expected to increase metabolic stability if the methoxy is a site of metabolism on account of the primary kinetic isotope effect). Fluoro substitution would be expected to confer metabolic stability with minimal loss of potency A pdb file is not provided since isotopically normal analogs have been submitted previously for all designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.468519297,0.75318056,,,29/04/2021,,,-1,6,FALSE,620,6,424,65,65,MANUAL_POSSIBLY,21.26769231,12.77911538,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-1,MAT-POS-61f37a1a,CC(C)(C)OC(=O)NC(CCO)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,,FALSE,FALSE,3.831783066,0,0,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-2,MAT-POS-61f37a1a,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)[C@@H]2CCC[C@H]2O)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.816139495,0.30414253,2,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-3,MAT-POS-61f37a1a,O=C1c2ccccc2C(=O)N1CCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.364892245,0,0,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-4,MAT-POS-61f37a1a,Cn1nnc(CNC(=O)OC(C)(C)C)c1CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,,FALSE,FALSE,3.800630435,0.2500332,2,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-5,MAT-POS-61f37a1a,Cn1cc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)nn1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.308634211,0.2540825,2,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-6,MAT-POS-61f37a1a,COc1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc(OC)c1OCC(N)=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,,FALSE,FALSE,3.478645806,0,0,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-7,MAT-POS-61f37a1a,O=C(Nc1cncc2ccccc12)C1(CNCc2cn(CC3CCOC3)nn2)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.901579407,0,0,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-8,MAT-POS-61f37a1a,Cc1nn(C)c(N2CCOCC2)c1CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,,FALSE,FALSE,3.615871363,0,0,,29/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-9,MAT-POS-61f37a1a,O=C(Nc1cncc2ccccc12)C1(CNCc2cnc(N3CCOCC3)nc2)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.513261663,0,0,,30/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-10,MAT-POS-61f37a1a,COC(=O)c1cnc(Cn2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)cn1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,,FALSE,FALSE,3.739897339,0,0,,30/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-11,MAT-POS-61f37a1a,COC(=O)CCc1nocc1CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702654422,0.24351616,2,,30/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-12,MAT-POS-61f37a1a,N#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.103636725,0.23149066,2,,30/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-13,MAT-POS-61f37a1a,Cc1nc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)c[nH]1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.506777188,0.25387424,2,,30/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-14,MAT-POS-61f37a1a,O=C1NC2(COc3ccc(Cl)cc32)C(=O)N1c1cncc2ccc(F)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.718611424,0.27242076,3,,30/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-61f37a1a-15,MAT-POS-61f37a1a,Cn1c(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)nc2c1c(=O)[nH]c(=O)n2C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,New stereochemical forms of previously registered compounds that were included in the latest shipment.,,,,,,,,,,FALSE,FALSE,3.669133299,0.23558003,2,,30/04/2021,,28/04/2021,6,6,FALSE,862,15,104,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-73c97d88-1,BRU-THA-73c97d88,O=C1N(c2cncc3ccccc23)N=CC12CCOc1ccc(Cl)cc12,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"spiro cyclic analogs are precedented. The proposed (unusual) ring structure is precedented in a drug that went through PhII Hu trials and is approved for animal health use, https://en. wikipedia. org/wiki/Capromorelin. Conformation of the proposed molecule looks like a beautiful overlap with the recent small molecule amide xtal. Other key analogs (eg swap out the benzopyran, or acyclic hets) would also be worth looking at",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.915452838,0.3343241,2,,30/04/2021,,,-1,6,FALSE,113,1,428,68,68,MANUAL_POSSIBLY,14.688125,11.78334375,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-55eab31a-1,BRU-THA-55eab31a,O=C1N(c2cncc3ccccc23)N=CC12CCNc1ccc(Cl)cc12,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"alternate core to the benzopyran, analog of proposed BRU-THA-73c97d88, same rationale and precursers",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.019275307,0.33901396,2,,30/04/2021,,,-1,6,FALSE,113,1,102,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5de921e7-1,ALP-POS-5de921e7,COC1(C(=O)Nc2cncc(N)c2C)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ideas from compound prioritisation meeting with Ed Griffen and Matt Robinson,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.476825657,0.35589394,2,,30/04/2021,04/05/2021,,-1,6,FALSE,893,6,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5de921e7-2,ALP-POS-5de921e7,COC1(C(=O)Nc2cncc3c2CCCN3)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ideas from compound prioritisation meeting with Ed Griffen and Matt Robinson,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.646567022,0.37404034,3,,30/04/2021,,,-1,6,FALSE,893,6,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5de921e7-3,ALP-POS-5de921e7,COC1(C(=O)Nc2c(C)ccnc2N)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ideas from compound prioritisation meeting with Ed Griffen and Matt Robinson,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.407906943,0.40837878,3,,30/04/2021,04/05/2021,,-1,6,FALSE,893,6,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5de921e7-4,ALP-POS-5de921e7,COC1(C(=O)Nc2c(C)cc[nH]c2=O)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ideas from compound prioritisation meeting with Ed Griffen and Matt Robinson,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.493139319,0.33711833,2,,30/04/2021,04/05/2021,,-1,6,FALSE,893,6,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5de921e7-5,ALP-POS-5de921e7,COC1(C(=O)Nc2cnc(N)cc2C)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ideas from compound prioritisation meeting with Ed Griffen and Matt Robinson,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.377575599,0.3463992,2,,30/04/2021,04/05/2021,,-1,6,FALSE,893,6,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5de921e7-6,ALP-POS-5de921e7,COC1(C(=O)Nc2c[nH]c(=O)cc2C)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,Ideas from compound prioritisation meeting with Ed Griffen and Matt Robinson,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.444828642,0.33191997,2,,30/04/2021,04/05/2021,,-1,6,FALSE,893,6,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afb6844f-1,MAT-POS-afb6844f,CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Building off of TRY-UNI-714a760b-3 and ALP-POS-95b75b4d-5.,32.3,4.490797478,,P1474,P1474,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.02207314,0.1551183,1,01/05/2021,01/05/2021,04/05/2021,26/05/2021,6,6,FALSE,862,5,60,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afb6844f-2,MAT-POS-afb6844f,Cc1c(NC(=O)C2CCOc3ccc(Cl)cc32)cncc1N(C)C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Building off of TRY-UNI-714a760b-3 and ALP-POS-95b75b4d-5.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.071412339,0,0,01/05/2021,01/05/2021,04/05/2021,15/06/2021,7,6,FALSE,862,5,60,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afb6844f-3,MAT-POS-afb6844f,CCNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Building off of TRY-UNI-714a760b-3 and ALP-POS-95b75b4d-5.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.011190626,0.15154243,1,,01/05/2021,04/05/2021,,-1,6,FALSE,862,5,60,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afb6844f-4,MAT-POS-afb6844f,Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Building off of TRY-UNI-714a760b-3 and ALP-POS-95b75b4d-5.,4.95,5.305394801,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.150499223,0,0,01/05/2021,01/05/2021,04/05/2021,29/06/2021,7,6,FALSE,862,5,60,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-afb6844f-5,MAT-POS-afb6844f,Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Building off of TRY-UNI-714a760b-3 and ALP-POS-95b75b4d-5.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.155254415,0.2517836,2,,01/05/2021,,,-1,6,FALSE,862,5,60,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-1,JAR-KUA-41bd5a3d,COCc1csc(CNC(=O)c2ncc(Cl)cc2Cl)c1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.456531729,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-2,JAR-KUA-41bd5a3d,NS(=O)(=O)c1cc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)co1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.410595691,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-3,JAR-KUA-41bd5a3d,Cc1nc(C)c(S(=O)(=O)NCC2CCCC3CC23)s1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,3.695409222,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-4,JAR-KUA-41bd5a3d,Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)sc1S(N)(=O)=O,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.352274648,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-5,JAR-KUA-41bd5a3d,Cc1nnc(N2CCN(C(C)c3cccc(Cl)c3)CC2)nc1C,,Jarryl D,FALSE,TRUE,TRUE,FALSE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.788641897,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-6,JAR-KUA-41bd5a3d,Cc1csc2ncc(C(=O)N3C4CCC3c3ccccc34)c(=O)n12,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,4.129654874,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-7,JAR-KUA-41bd5a3d,CCS(=O)(=O)c1c(Cl)cccc1CNC(c1cccc(F)c1)C1CC1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.932427886,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-8,JAR-KUA-41bd5a3d,COCc1csc(-c2nnc(-c3sc(-c4ccccc4)nc3C)o2)c1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.572520994,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-9,JAR-KUA-41bd5a3d,Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.297619109,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-10,JAR-KUA-41bd5a3d,CCS(=O)(=O)c1cc(Cl)cc(CNS(=O)(=O)c2cccs2)c1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.356142588,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-11,JAR-KUA-41bd5a3d,Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.307108648,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-12,JAR-KUA-41bd5a3d,COCc1ccccc1CNS(=O)(=O)c1c(C)sc(C)c1C,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.396014896,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-13,JAR-KUA-41bd5a3d,CN(C)S(=O)(=O)N1CCN(C(=O)C2Nc3ccccc3S(=O)(=O)N2)CC1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,3.341016417,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-14,JAR-KUA-41bd5a3d,CCS(=O)(=O)c1ccc(CNS(=O)(=O)c2cnc(-c3ccccc3)s2)s1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.606794505,0.054366175,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-15,JAR-KUA-41bd5a3d,Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.63120797,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-16,JAR-KUA-41bd5a3d,NS(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-],,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.314127116,0,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-17,JAR-KUA-41bd5a3d,COc1cc(OC)cc(-c2nc(-c3c(C)nc4sccn34)no2)c1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.624547185,0.056684297,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-18,JAR-KUA-41bd5a3d,NS(=O)(=O)C1Cc2ccccc2N(CCNS(=O)(=O)c2ccccc2)C1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.916961433,0.15525077,1,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAR-KUA-41bd5a3d-19,JAR-KUA-41bd5a3d,CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1,,Jarryl D,FALSE,TRUE,TRUE,TRUE,FALSE,Molecules submitted by Kuano for testing.,,,,,,,,,,FALSE,FALSE,2.266035577,0.05392734,0,,01/05/2021,,29/04/2021,6,6,FALSE,53,19,43,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-2,PET-UNK-e274cad4,Cn1ncc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.209911795,0.20910756,1,,01/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-3,PET-UNK-e274cad4,Cn1ncc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.437577479,0.33701178,3,,01/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-4,PET-UNK-e274cad4,Cn1ncc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.361567313,0.25746,1,,01/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-5,PET-UNK-e274cad4,Cn1ncc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.58922824,0.35590148,4,,01/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-6,PET-UNK-e274cad4,Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,1.45,5.838631998,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.329629005,0.09332541,1,02/05/2021,02/05/2021,16/05/2021,05/08/2021,7,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-7,PET-UNK-e274cad4,Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.135287045,0.20700888,1,,02/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-8,PET-UNK-e274cad4,Cn1ccc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.371563278,0.33731425,3,,02/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-9,PET-UNK-e274cad4,Cn1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.286942564,0.25832474,1,,02/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e274cad4-10,PET-UNK-e274cad4,Cn1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,This submission is derived from JIN-POS-6dc588a4-14 (synthesis currently in progress) in which the P1 substituent is a 5-azaindole linked at C7. I would anticipate that an intramolecular hydrogen bond between the azaindole NH of JIN-POS-6dc588a4-14 and the amide carbonyl oxygen may impose an energetic penalty for adopting the bound conformation. A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole and it is possible that JIN-POS-6dc588a4-14 will be predominantly protonated under physiological conditions (I would anticipate that the amido substitution at C7 will be base-weakening). The 1-methyl substituent would be expected to reduce the energetic penalty incurred by adopting the bound conformation. The designs in this submission consist of five 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the five corresponding 1-methyl-5-azaindoles. I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 6 (no need to resolve enantiomers in order to generate SAR) although I would also recommend synthesizing Design 2 and Design 7 (P2 chromane) since there does a appear to be some (potentially beneficial) contact between the 1-methyl substituent and C3 of the chromane ring. I have included designs with other P2 subsituents in case these are also of interest to the design team. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MIC-UNK-50cce87d-3 | BEN-DND-a7517465-1 | EDJ-MED-d1555997-2 (S enantiomer) [6-15] Binding modes predicted for designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.518692518,0.36282775,4,,02/05/2021,,,-1,6,FALSE,620,9,2139,309,309,MANUAL,17.05358225,13.79845931,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-1,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.652063122,0.41244906,3,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-2,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.763189337,0.7622561,,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-3,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCNc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.758691604,0.3777112,3,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-4,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.941879255,0.74682516,,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-5,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.582480585,0.36127445,3,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-6,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.701151895,0.7670566,,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-7,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCNc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.689109068,0.36125004,3,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c761fc18-8,PET-UNK-c761fc18,CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This submission is derived from RUB-POS-1325a9ea-14, the 1-methyl analog of RUB-POS-1325a9ea-12 (IC50 = 2 μM) and consists of methoxy analogs of eight of the designs in the PET-UNK-e274cad4 submission. I expect the 1-methyl group of RUB-POS-1325a9ea-14 to stabilize the bound conformation (relative to the des-methyl analog RUB-POS-1325a9ea-12). A pKa of 8. 3 has been reported ( https://doi. org/10. 1039/JR9600001794) for 5-azaindole although the pyrazolopyridine of RUB-POS-1325a9ea-14 should be predominantly neutral under physiological conditions. The designs in this submission consist of four 1-methyl pyrazolopyridines (the additional aza-substituent will ensure neutrality of the P1 substituent under physiological conditions) and the four corresponding 1-methyl-5-azaindoles (the amido substitution at C7 may be sufficiently base-weakening to render these neutral under physiological conditions). I would anticipate (electron withdrawal by aza substituent) that a pyrazolopyridine will be more resistant to metabolism of the heterocyclic ring than the corresponding azaindole. The ideas behind this submission can be tested with Design 1 and Design 5 although I‘ve included designs with other P2 subsituents in case these are also of interest to the design team Protein-ligand complexes (P0157 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for JOH-UNI-6e27fddc-1 [4-11] Binding modes predicted for designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.875865053,0.6703028,,,02/05/2021,,,-1,6,FALSE,620,8,1699,236,236,MANUAL_POSSIBLY,20.20613959,14.65356783,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a577c8a2-1,ALP-POS-a577c8a2,O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Combining the sulphone and amine designs in the P2 ring. This time with the magic Cl.,0.334,6.476253533,,P2099,P2099,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.239851895,0.2864402,2,02/05/2021,02/05/2021,05/08/2021,12/09/2021,8,6,FALSE,893,6,199,68,68,MANUAL_POSSIBLY,22.29318841,22.16237826,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a577c8a2-2,ALP-POS-a577c8a2,CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining the sulphone and amine designs in the P2 ring,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.228489559,0.28573176,2,,02/05/2021,,,-1,6,FALSE,893,6,57,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a577c8a2-3,ALP-POS-a577c8a2,O=C(Nc1cncc2ccccc12)C1CN(Cc2ncc[nH]2)S(=O)(=O)c2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Combining the sulphone and amine designs in the P2 ring,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.498406285,0.36325273,3,,02/05/2021,,,-1,6,FALSE,893,6,57,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-1,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Michal K,FALSE,TRUE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.443683741,0.4151795,3,,02/05/2021,29/10/2021,,-1,6,FALSE,287,11,355,142,142,MANUAL_POSSIBLY,50.10352113,25.91371408,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-3,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously. Isolated intermediates / side products from synthesis at Enamine",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303285791,0.3346275,2,,02/05/2021,,,-1,6,FALSE,287,11,481,197,197,MANUAL_POSSIBLY,71.02208122,28.47632944,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-4,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CCSc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.321121483,0.3288424,2,,02/05/2021,,,-1,6,FALSE,287,11,171,24,24,MANUAL_POSSIBLY,9.575,12.58621667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-5,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2cc(Cl)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.559590215,0.5533061,4,,02/05/2021,,,-1,6,FALSE,287,11,171,24,24,MANUAL_POSSIBLY,9.575,12.58621667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-6,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.461266166,0.8242814,,,02/05/2021,,,-1,6,FALSE,287,11,171,24,24,MANUAL_POSSIBLY,9.575,12.58621667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-8,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CCSc2cc(Cl)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.44550216,0.43478477,3,,02/05/2021,,,-1,6,FALSE,287,11,171,24,24,MANUAL_POSSIBLY,9.575,12.58621667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-9,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2cc(F)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614097907,0.6451934,,,02/05/2021,,,-1,6,FALSE,287,11,171,24,24,MANUAL_POSSIBLY,9.575,12.58621667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-10,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.492685665,0.82183194,,,03/05/2021,,,-1,6,FALSE,287,11,171,24,24,MANUAL_POSSIBLY,9.575,12.58621667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ea4eb352-12,MIC-UNK-ea4eb352,COC1(C(=O)Nc2cncc3ccccc23)CCSc2cc(F)c(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've picked six-membered ring systems that replacing chromane increase potency, then added methoxy, second chlorine or fluorine. Some of these were submitted previously.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.478049612,0.44803575,3,,03/05/2021,,,-1,6,FALSE,287,11,171,24,24,MANUAL_POSSIBLY,9.575,12.58621667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-89b52b17-1,MIC-UNK-89b52b17,O=C(Nc1cncc2ccccc12)[C@]12OCC[C@H]1COc1ccc(Cl)cc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in EDJ-MED-e4b030d8-11, while making whole thing stiffer Compound 2 could be made (perhaps) from MAT-POS-0c8fa4a7-1, compound 3, maybe, via 3+2 cycloaddition.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.595674574,0.7201707,,,03/05/2021,,,-1,6,FALSE,287,5,173,25,25,MANUAL_POSSIBLY,6.667741935,13.06433226,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-89b52b17-2,MIC-UNK-89b52b17,O=C(Nc1cncc2ccccc12)[C@]12OCO[C@H]1COc1ccc(Cl)cc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in EDJ-MED-e4b030d8-11, while making whole thing stiffer Compound 2 could be made (perhaps) from MAT-POS-0c8fa4a7-1, compound 3, maybe, via 3+2 cycloaddition.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.710501253,0.7815836,,,03/05/2021,,,-1,6,FALSE,287,5,173,25,25,MANUAL_POSSIBLY,6.667741935,13.06433226,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-89b52b17-3,MIC-UNK-89b52b17,O=C(Nc1cncc2ccccc12)[C@]12COC[C@H]1COc1ccc(Cl)cc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in EDJ-MED-e4b030d8-11, while making whole thing stiffer Compound 2 could be made (perhaps) from MAT-POS-0c8fa4a7-1, compound 3, maybe, via 3+2 cycloaddition.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.588083726,0.4595392,3,,03/05/2021,,,-1,6,FALSE,287,5,173,25,25,MANUAL_POSSIBLY,6.667741935,13.06433226,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-89b52b17-4,MIC-UNK-89b52b17,O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2CN2[C@@H]1CCCS2(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in EDJ-MED-e4b030d8-11, while making whole thing stiffer Compound 2 could be made (perhaps) from MAT-POS-0c8fa4a7-1, compound 3, maybe, via 3+2 cycloaddition.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.642101852,0.7733638,,,03/05/2021,,,-1,6,FALSE,287,5,173,25,25,MANUAL_POSSIBLY,6.667741935,13.06433226,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-89b52b17-5,MIC-UNK-89b52b17,O=C(Nc1cncc2ccccc12)[C@H]1c2cc(Cl)ccc2CN2[C@@H]1CCS2(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same idea as in EDJ-MED-e4b030d8-11, while making whole thing stiffer Compound 2 could be made (perhaps) from MAT-POS-0c8fa4a7-1, compound 3, maybe, via 3+2 cycloaddition.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.70283411,0.76179457,,,03/05/2021,,,-1,6,FALSE,287,5,173,25,25,MANUAL_POSSIBLY,6.667741935,13.06433226,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-f792ef5d-1,MIC-UNK-f792ef5d,CN1C[C@H]2COc3ccc(Cl)cc3[C@@]2(C(=O)Nc2cncc3ccccc23)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Should be possible to make via 3+2 reaction from MAT-POS-0c8fa4a7-1, additionally provides nice synthetic handle into P1' pocket.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568059196,0.4573605,3,,03/05/2021,,,-1,6,FALSE,287,1,131,19,19,MANUAL_POSSIBLY,10.67594203,13.51194928,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fa7708b3-1,EDJ-MED-fa7708b3,CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,More metabolic stable analogues of MAT-POS-4223bc15-23. Follow up of MAT-POS-8293a91a-5. Replace amide for SO2-X (sulfonamide or sulfone). Key analog will be the one with the CH2SO2NHMe side chain,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.286634298,0.23881389,2,,03/05/2021,04/05/2021,,-1,6,FALSE,770,4,405,164,164,MANUAL_POSSIBLY,53.52748344,25.45212649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fa7708b3-2,EDJ-MED-fa7708b3,O=C(Nc1cncc2ccccc12)C1CN(Cc2ncn[nH]2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,More metabolic stable analogues of MAT-POS-4223bc15-23.,0.784,6.105683937,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.190633397,0.23229566,2,04/05/2021,04/05/2021,04/05/2021,02/06/2021,7,6,FALSE,770,4,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fa7708b3-3,EDJ-MED-fa7708b3,Cc1n[nH]c(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)n1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,More metabolic stable analogues of MAT-POS-4223bc15-23.,0.75,6.124938737,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.361292928,0,0,04/05/2021,04/05/2021,04/05/2021,26/05/2021,6,6,FALSE,770,4,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-1,ASH-IND-65ab4b99,N#C[C@@H]1[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n2ccc3cc(-c4ccccc4)ccc32)C1(F)F,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,4.567611811,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-2,ASH-IND-65ab4b99,N#C[C@@H]1[C@H](O)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@H]1CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,4.454524548,0.8224458,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-3,ASH-IND-65ab4b99,C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@@H](c2cc(F)cc(C#N)n2)[C@](F)(C#C)[C@@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.650648807,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-4,ASH-IND-65ab4b99,C[C@@]1(F)/C(=C2/CC(c3nn[nH]n3)=NC2=O)O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.351945884,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-5,ASH-IND-65ab4b99,C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2ccc3ccccc3c2)[C@@](F)(C#N)[C@@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.089176124,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-6,ASH-IND-65ab4b99,C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2cc3ccccc3[nH]2)[C@@](F)(C#N)[C@@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.295359958,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-7,ASH-IND-65ab4b99,N#C[C@H]1[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@@H]1n1ccc2cc(-c3ccccc3)ccc21,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,4.433638575,0.90116435,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-8,ASH-IND-65ab4b99,N#C[C@@H]1[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n2ccc3cc(-c4ccccc4)ccc32)[C@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,4.62209633,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-9,ASH-IND-65ab4b99,C#C[C@]1(F)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](C)(CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1c1n[nH]c([C@@H]2[C@H]3CCO[C@@H]23)n1,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.626979721,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-10,ASH-IND-65ab4b99,C#C[C@]1(F)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c2cc3c(N)cccc3o2)[C@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.230024593,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-11,ASH-IND-65ab4b99,C[C@]1(O)[C@@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c2cc3ccc(F)c(O)c3[nH]2)[C@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.195786275,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-12,ASH-IND-65ab4b99,Cc1cc([C@H]2O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c3cc4c5c(ccc4o3)CNCC5)[C@@H](O)[C@]2(F)C#N)cc2ccccc12,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.258910754,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-13,ASH-IND-65ab4b99,N#C[C@@H]1[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H](C2=CC(=O)NC2=O)[C@H]1c1n[nH]c(Cc2coc(-c3ccccc3)n2)n1,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.203641202,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-14,ASH-IND-65ab4b99,C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](n2ccc3cc(-c4ccccc4)ccc32)C(F)(F)[C@@H]1C#N,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,4.914835982,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-15,ASH-IND-65ab4b99,CN(C)C(=O)c1ccc2cc([C@]3(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c4cc5ccccc5[nH]4)[C@@](F)(C#N)[C@@H]3C#N)[nH]c2c1,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.285892581,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASH-IND-65ab4b99-16,ASH-IND-65ab4b99,C[C@]1(F)[C@H](n2ccc3cc(-c4ccccc4)ccc32)O[C@](C#N)(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1c1n[nH]c([C@@H]2[C@H]3CCC[C@H]32)n1,,Ashim Kumar Dubey,FALSE,FALSE,FALSE,FALSE,FALSE,"To begin with, an extensive literature search was done, to find out all structures that had been previously reported to act like nucleotides. This search was further made more extensive, by separately searching for sugar and nucleobase analogues. From this, we came to a list of about 250 ligand, which had known activity as either a nucleotide analogue, or the potential to act as a part of one. This was then used as the input for the autogrow4 package, which can ""grow"" molecules by selecting for properties which lead to a lower docking score, which was done with the crystallized structure of the SARS Cov2 RdRP. This was run for a few generations, with the conditions that the structure contain phosphate groups and has a MWT<760. After a few generations of extensive searching of the molecular space, we selected the top 100 molecules from about a list of 20,000 nucleotide analogues below the MW of 760. The docking studies (part of the autogrow4 runs) were done via QuickVina2, and the top 1500 molecules were redocked using AutoDock Vina, for confirmation, and for further runs in autogrow4, with the specific filters. This was then the final output. I have here submitted the top few molecules among the selected 100, with those preferred which have a docking score less than -9, or a specific score less than -0. 23 with the RdRP of the SARS-Cov2 virus The aspect of innovation here is the way of effectively searching the chemical space, specifically for nucleotide analogues. Given that it was checked across various docking algorithms, it further reinforces the accuracy of the results, with tautomers and conformers showing higher energies specifically selected for. This work is a part of the Drug Discovery Hackathon, 2020, phase 1, and all the computational studies were performed in the tool room provided by the hosts of the competition",,,,,,,,,,FALSE,FALSE,5.517241371,1,,,04/05/2021,,,-1,6,FALSE,16,16,1856,312,312,DOCKING,14.22122257,9.975244828,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1981ceba-1,EDJ-MED-1981ceba,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",0.138,6.860120914,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.195889379,0.23369221,2,04/05/2021,04/05/2021,04/05/2021,02/06/2021,7,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1981ceba-2,EDJ-MED-1981ceba,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",0.158,6.801342913,,P1624,P1624,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.130227754,0.23359497,2,04/05/2021,04/05/2021,04/05/2021,02/06/2021,7,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1981ceba-3,EDJ-MED-1981ceba,COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",0.07,7.15490196,,P1638,P1638,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.304006151,0.23718007,2,04/05/2021,04/05/2021,04/05/2021,02/06/2021,7,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1981ceba-4,EDJ-MED-1981ceba,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",0.0643,7.191789027,,P1623,P1623,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.417873645,0.2358805,2,04/05/2021,04/05/2021,04/05/2021,02/06/2021,7,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1981ceba-5,EDJ-MED-1981ceba,CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Limited expansion round MAT-POS-4223bc15-2, maintaining small size, low lipophilicity and symmetry. An eye on metabolic soft spots and selected from Enamine building blocks",0.116,6.935542011,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206213584,0,0,04/05/2021,04/05/2021,04/05/2021,15/06/2021,7,6,FALSE,770,5,174,23,23,MANUAL_POSSIBLY,13.97410256,11.39155128,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-022eab87-1,PET-UNK-022eab87,O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"It’s possible that geometric differences (bond lengths and angles) between sulfur and first row elements could result in the five-membered ring compound being more potent than analog with a six-membered ring (the opposite trend is observed for the cyclic ethers MAT-POS-b3e365b9-1 and EDJ-MED-12c115cc-1). While this is difficult to predict, the two designs in this submission may be worth looking at if cyclic sulfones are of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 1 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-4] Binding modes predicted for MIC-UNK-91acba05-3 (R enantiomer) | PET-UNK-1b92fa34-1 [5-6] Binding modes predicted designs 1-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.089629497,0.25236428,1,,04/05/2021,,,-1,6,FALSE,620,2,986,145,145,MANUAL_POSSIBLY,18.87518072,14.25574337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-022eab87-2,PET-UNK-022eab87,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"It’s possible that geometric differences (bond lengths and angles) between sulfur and first row elements could result in the five-membered ring compound being more potent than analog with a six-membered ring (the opposite trend is observed for the cyclic ethers MAT-POS-b3e365b9-1 and EDJ-MED-12c115cc-1). While this is difficult to predict, the two designs in this submission may be worth looking at if cyclic sulfones are of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 1 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-4] Binding modes predicted for MIC-UNK-91acba05-3 (R enantiomer) | PET-UNK-1b92fa34-1 [5-6] Binding modes predicted designs 1-2",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.400105349,0.41676727,3,,04/05/2021,,,-1,6,FALSE,620,2,986,145,145,MANUAL_POSSIBLY,18.87518072,14.25574337,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dc2604c4-1,MAT-POS-dc2604c4,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Simple follow up of MAT-POS-4223bc15-12 using in-stock building blocks.,0.0664,7.177831921,,P1788,P1788,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.476034935,0.23366056,2,05/05/2021,05/05/2021,04/05/2021,02/06/2021,7,6,FALSE,862,6,73,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dc2604c4-2,MAT-POS-dc2604c4,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCC1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Simple follow up of MAT-POS-4223bc15-12 using in-stock building blocks.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.453152913,0.23492226,2,,05/05/2021,,,-1,6,FALSE,862,6,73,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dc2604c4-3,MAT-POS-dc2604c4,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Simple follow up of MAT-POS-4223bc15-12 using in-stock building blocks.,0.169,6.772113295,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614583202,0.2349054,2,05/05/2021,05/05/2021,04/05/2021,02/06/2021,7,6,FALSE,862,6,159,62,62,MANUAL_POSSIBLY,16.93836364,21.86740909,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dc2604c4-4,MAT-POS-dc2604c4,N#CCCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Simple follow up of MAT-POS-4223bc15-12 using in-stock building blocks. Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.269236844,0.23458314,2,,05/05/2021,04/05/2021,,-1,6,FALSE,862,6,349,148,148,MANUAL_POSSIBLY,47.82058824,25.47548235,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c82a5324-1,EDJ-MED-c82a5324,CNC(=O)C(CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,More metabolically stable analogues of MAT-POS-4223bc15-23 from analysis with Medchemica ADMET platform. All have potential to also improve solubility,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.496943623,0.35279185,3,,05/05/2021,,,-1,6,FALSE,770,3,154,19,19,MANUAL_POSSIBLY,16.58575758,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c82a5324-2,EDJ-MED-c82a5324,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1COC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,More metabolically stable analogues of MAT-POS-4223bc15-23 from analysis with Medchemica ADMET platform. All have potential to also improve solubility,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.140167154,0.2533215,2,,05/05/2021,,,-1,6,FALSE,770,3,154,19,19,MANUAL_POSSIBLY,16.58575758,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c82a5324-3,EDJ-MED-c82a5324,CC(C)(O)CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,More metabolically stable analogues of MAT-POS-4223bc15-23 from analysis with Medchemica ADMET platform. All have potential to also improve solubility,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.153757516,0.23772123,2,,05/05/2021,,,-1,6,FALSE,770,3,154,19,19,MANUAL_POSSIBLY,16.58575758,12.44083333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d61f3ea6-1,PET-UNK-d61f3ea6,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCCC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The four tetahydroisoquinoline designs in this submission consist of two sulfamides and two sulfonamides. Design 1 is the des-methyl analog of MAT-POS-4223bc15-11 (modelling suggests that the methyl group can be eliminated and this would remove both a chiral center and a potentially vulnerable tertiary alkyl center). Design 2 replaces the NMe2 group of MAT-POS-4223bc15-2 with t-butyl (two of the t-butyl methyls match the NMe2 methyls while the third methyl appears to make some contact with the protein). Design 3 replaces one the t-butyl methyls of Design 2 with nitrile which is directed toward the oxyanion hole region (in the model there is an unconvincing hydrogen bond between the nitrile and the side chain amide NH of N142). Design 4 aims to harden Design 1 with respect to metabolism (I see this design as a lower priority than the first three designs at this stage) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MAT-POS-4223bc15-12 | MAT-POS-4223bc15-11 | EDJ-MED-1981ceba-2 [6-9] Binding modes predicted for designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.13571381,0.23373185,2,,05/05/2021,,,-1,6,FALSE,620,4,1381,210,210,MANUAL_POSSIBLY,17.95666667,14.21840791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d61f3ea6-2,PET-UNK-d61f3ea6,CC(C)(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The four tetahydroisoquinoline designs in this submission consist of two sulfamides and two sulfonamides. Design 1 is the des-methyl analog of MAT-POS-4223bc15-11 (modelling suggests that the methyl group can be eliminated and this would remove both a chiral center and a potentially vulnerable tertiary alkyl center). Design 2 replaces the NMe2 group of MAT-POS-4223bc15-2 with t-butyl (two of the t-butyl methyls match the NMe2 methyls while the third methyl appears to make some contact with the protein). Design 3 replaces one the t-butyl methyls of Design 2 with nitrile which is directed toward the oxyanion hole region (in the model there is an unconvincing hydrogen bond between the nitrile and the side chain amide NH of N142). Design 4 aims to harden Design 1 with respect to metabolism (I see this design as a lower priority than the first three designs at this stage) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MAT-POS-4223bc15-12 | MAT-POS-4223bc15-11 | EDJ-MED-1981ceba-2 [6-9] Binding modes predicted for designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.211122517,0.23486806,2,,05/05/2021,,,-1,6,FALSE,620,4,1381,210,210,MANUAL_POSSIBLY,17.95666667,14.21840791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d61f3ea6-3,PET-UNK-d61f3ea6,CC(C)(C#N)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The four tetahydroisoquinoline designs in this submission consist of two sulfamides and two sulfonamides. Design 1 is the des-methyl analog of MAT-POS-4223bc15-11 (modelling suggests that the methyl group can be eliminated and this would remove both a chiral center and a potentially vulnerable tertiary alkyl center). Design 2 replaces the NMe2 group of MAT-POS-4223bc15-2 with t-butyl (two of the t-butyl methyls match the NMe2 methyls while the third methyl appears to make some contact with the protein). Design 3 replaces one the t-butyl methyls of Design 2 with nitrile which is directed toward the oxyanion hole region (in the model there is an unconvincing hydrogen bond between the nitrile and the side chain amide NH of N142). Design 4 aims to harden Design 1 with respect to metabolism (I see this design as a lower priority than the first three designs at this stage) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MAT-POS-4223bc15-12 | MAT-POS-4223bc15-11 | EDJ-MED-1981ceba-2 [6-9] Binding modes predicted for designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.475123067,0.23455404,2,,05/05/2021,,,-1,6,FALSE,620,4,1381,210,210,MANUAL_POSSIBLY,17.95666667,14.21840791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d61f3ea6-4,PET-UNK-d61f3ea6,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCC(F)(F)C2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The four tetahydroisoquinoline designs in this submission consist of two sulfamides and two sulfonamides. Design 1 is the des-methyl analog of MAT-POS-4223bc15-11 (modelling suggests that the methyl group can be eliminated and this would remove both a chiral center and a potentially vulnerable tertiary alkyl center). Design 2 replaces the NMe2 group of MAT-POS-4223bc15-2 with t-butyl (two of the t-butyl methyls match the NMe2 methyls while the third methyl appears to make some contact with the protein). Design 3 replaces one the t-butyl methyls of Design 2 with nitrile which is directed toward the oxyanion hole region (in the model there is an unconvincing hydrogen bond between the nitrile and the side chain amide NH of N142). Design 4 aims to harden Design 1 with respect to metabolism (I see this design as a lower priority than the first three designs at this stage) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-5] Binding modes predicted for MAT-POS-4223bc15-12 | MAT-POS-4223bc15-11 | EDJ-MED-1981ceba-2 [6-9] Binding modes predicted for designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.46804474,0.23586476,2,,05/05/2021,,,-1,6,FALSE,620,4,1381,210,210,MANUAL_POSSIBLY,17.95666667,14.21840791,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-88d26eaf-1,PET-UNK-88d26eaf,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,Locking the configuration of the chiral center of X-SO2-substituted tetrahydroisquinolines such as MAT-POS-dd3ad2b5-4 (racemic; X=Me; pIC50 = 6. 7) or MAT-POS-4223bc15-2 (racemic; X=NMe2; pIC50 = 6. 9) with methoxy is likely to invert the direction of the S-X vector. This means that it cannot be assumed that SAR developed for des-methoxy analogs will necessarily transfer to methoxy analogs. The single design in this submission is intended to help map the SAR for X-SO2 substituted tetrahydroisoquinolines in which the configuration of the chiral center has been locked with methoxy Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with Design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for Design 1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.471848219,0.65444225,,,05/05/2021,,,-1,6,FALSE,620,1,995,146,146,MANUAL_POSSIBLY,20.74407975,14.37610491,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1e13ef09-1,PET-UNK-1e13ef09,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones, derived from the structural prototype PET-UNK-1b92fa34-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes Design 2 has been previously submitted as the racemate ALP-POS-e6e0c683-4 and the methylsulfonyl substituent in this design appears to interact with the side chain amide NH of N142 (the protein structure in the PDB associated with this submission is from the complex with Design 2). Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from energy-minimized complex with Design 2 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for PET-UNK-1b92fa34-1 [4-9] Binding modes predicted for designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.252807778,0.322458,3,,05/05/2021,,,-1,6,FALSE,620,6,986,138,138,MANUAL_POSSIBLY,19.72871795,15.08538718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1e13ef09-2,PET-UNK-1e13ef09,CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones, derived from the structural prototype PET-UNK-1b92fa34-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes Design 2 has been previously submitted as the racemate ALP-POS-e6e0c683-4 and the methylsulfonyl substituent in this design appears to interact with the side chain amide NH of N142 (the protein structure in the PDB associated with this submission is from the complex with Design 2). Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from energy-minimized complex with Design 2 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for PET-UNK-1b92fa34-1 [4-9] Binding modes predicted for designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.330635491,0.40514967,5,,05/05/2021,,,-1,6,FALSE,620,6,986,138,138,MANUAL_POSSIBLY,19.72871795,15.08538718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1e13ef09-3,PET-UNK-1e13ef09,COc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones, derived from the structural prototype PET-UNK-1b92fa34-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes Design 2 has been previously submitted as the racemate ALP-POS-e6e0c683-4 and the methylsulfonyl substituent in this design appears to interact with the side chain amide NH of N142 (the protein structure in the PDB associated with this submission is from the complex with Design 2). Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from energy-minimized complex with Design 2 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for PET-UNK-1b92fa34-1 [4-9] Binding modes predicted for designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.472965728,0.3880031,5,,05/05/2021,,,-1,6,FALSE,620,6,986,138,138,MANUAL_POSSIBLY,19.72871795,15.08538718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1e13ef09-4,PET-UNK-1e13ef09,COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones, derived from the structural prototype PET-UNK-1b92fa34-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes Design 2 has been previously submitted as the racemate ALP-POS-e6e0c683-4 and the methylsulfonyl substituent in this design appears to interact with the side chain amide NH of N142 (the protein structure in the PDB associated with this submission is from the complex with Design 2). Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from energy-minimized complex with Design 2 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for PET-UNK-1b92fa34-1 [4-9] Binding modes predicted for designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.454581891,0.46199512,5,,05/05/2021,,,-1,6,FALSE,620,6,986,138,138,MANUAL_POSSIBLY,19.72871795,15.08538718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1e13ef09-5,PET-UNK-1e13ef09,O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones, derived from the structural prototype PET-UNK-1b92fa34-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes Design 2 has been previously submitted as the racemate ALP-POS-e6e0c683-4 and the methylsulfonyl substituent in this design appears to interact with the side chain amide NH of N142 (the protein structure in the PDB associated with this submission is from the complex with Design 2). Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from energy-minimized complex with Design 2 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for PET-UNK-1b92fa34-1 [4-9] Binding modes predicted for designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.355815305,0.322423,3,,06/05/2021,,,-1,6,FALSE,620,6,986,138,138,MANUAL_POSSIBLY,19.72871795,15.08538718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1e13ef09-6,PET-UNK-1e13ef09,O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones, derived from the structural prototype PET-UNK-1b92fa34-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes Design 2 has been previously submitted as the racemate ALP-POS-e6e0c683-4 and the methylsulfonyl substituent in this design appears to interact with the side chain amide NH of N142 (the protein structure in the PDB associated with this submission is from the complex with Design 2). Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from energy-minimized complex with Design 2 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for PET-UNK-1b92fa34-1 [4-9] Binding modes predicted for designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.350462082,0.35524458,3,,06/05/2021,,,-1,6,FALSE,620,6,986,138,138,MANUAL_POSSIBLY,19.72871795,15.08538718,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-1,PET-UNK-b566c0b0,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.617750898,0.662,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-2,PET-UNK-b566c0b0,CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.673574429,0.7634089,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-3,PET-UNK-b566c0b0,COc1cc2c(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.816227653,0.6788099,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-4,PET-UNK-b566c0b0,COc1cc2cncc(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.798938093,0.8404684,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-5,PET-UNK-b566c0b0,CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.719535932,0.65855914,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-6,PET-UNK-b566c0b0,CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.714521521,0.659016,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-7,PET-UNK-b566c0b0,CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(=O)(=O)N(C)C)Cc2ccccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.584745499,0.81492716,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-8,PET-UNK-b566c0b0,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.574185875,0.7710775,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b566c0b0-9,PET-UNK-b566c0b0,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Cyclic sulfones (6) and tetrahydroisoquinoline sulfamides (3), derived from the structural prototypes PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1, with P1 variations intended to address potential metabolism at P1. Rationale for the methoxynaphthyridines is discussed in PET-UNK-f4e47ebd submission notes. This submission is related to the PET-UNK-1e13ef09 submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for PET-UNK-1b92fa34-5 and PET-UNK-88d26eaf-1 [5-13] Binding modes predicted for designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.577335494,0.7767547,,,06/05/2021,,,-1,6,FALSE,620,9,871,108,108,MANUAL_POSSIBLY,21.45015152,16.08954545,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee742daa-1,EDJ-MED-ee742daa,COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,SAM-UNK-2684b532-12 shows surprising potency in rapidfire enzyme assay - testing this as a useful isoquinoline replacement with several highly potent S2 options,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.397978714,0.3281718,2,,06/05/2021,,,-1,6,FALSE,770,4,162,22,22,MANUAL_POSSIBLY,53.11833333,18.79933333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee742daa-2,EDJ-MED-ee742daa,O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,SAM-UNK-2684b532-12 shows surprising potency in rapidfire enzyme assay - testing this as a useful isoquinoline replacement with several highly potent S2 options,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.203088086,0.3430206,2,,06/05/2021,,,-1,6,FALSE,770,4,162,22,22,MANUAL_POSSIBLY,53.11833333,18.79933333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee742daa-3,EDJ-MED-ee742daa,COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2c(F)cc(F)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,SAM-UNK-2684b532-12 shows surprising potency in rapidfire enzyme assay - testing this as a useful isoquinoline replacement with several highly potent S2 options,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.580050446,0.33013377,2,,06/05/2021,,,-1,6,FALSE,770,4,162,22,22,MANUAL_POSSIBLY,53.11833333,18.79933333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee742daa-4,EDJ-MED-ee742daa,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cnccc2C(F)(F)F)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,SAM-UNK-2684b532-12 shows surprising potency in rapidfire enzyme assay - testing this as a useful isoquinoline replacement with several highly potent S2 options,28.8,4.540607512,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303151463,0,0,07/05/2021,07/05/2021,16/05/2021,15/06/2021,7,6,FALSE,770,4,162,22,22,MANUAL_POSSIBLY,53.11833333,18.79933333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a2344586-1,ALP-POS-a2344586,CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cc(=O)[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Quinolines Ugis,,,,,,,,,,FALSE,FALSE,3.135981307,0.22912356,1,,07/05/2021,,,-1,6,FALSE,893,2,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a2344586-3,ALP-POS-a2344586,CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cc(=O)[nH]c3ccccc23)cc1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Quinolines Ugis,,,,,,,,,,FALSE,FALSE,3.363397985,0.18475664,1,,07/05/2021,,,-1,6,FALSE,893,2,17,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ddc6ad53-1,MIC-UNK-ddc6ad53,O=C(Nc1cncc2ccccc12)C1(OCC(F)(F)F)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've put what I guess would be reasonably metabolically stable groups that could go into P1' pocket on generic chromane scaffold and also what I hope could be synthetisable from ethylene oxide adduct mentioned by @edgriffen, first by oxidation, then decarboxylative trifluoromethylation, third by OH -> Br -> CF3 sequence, both copper-catalyzed radical processes.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.405242081,0.32666776,2,,07/05/2021,,,-1,6,FALSE,287,3,365,55,55,MANUAL_POSSIBLY,17.38727273,11.89068182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ddc6ad53-2,MIC-UNK-ddc6ad53,O=C(Nc1cncc2ccccc12)C1(OCCOC(F)(F)F)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've put what I guess would be reasonably metabolically stable groups that could go into P1' pocket on generic chromane scaffold and also what I hope could be synthetisable from ethylene oxide adduct mentioned by @edgriffen, first by oxidation, then decarboxylative trifluoromethylation, third by OH -> Br -> CF3 sequence, both copper-catalyzed radical processes.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.496651965,0.3265765,2,,07/05/2021,,,-1,6,FALSE,287,3,365,55,55,MANUAL_POSSIBLY,17.38727273,11.89068182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-ddc6ad53-3,MIC-UNK-ddc6ad53,O=C(Nc1cncc2ccccc12)C1(OCCC(F)(F)F)CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I've put what I guess would be reasonably metabolically stable groups that could go into P1' pocket on generic chromane scaffold and also what I hope could be synthetisable from ethylene oxide adduct mentioned by @edgriffen, first by oxidation, then decarboxylative trifluoromethylation, third by OH -> Br -> CF3 sequence, both copper-catalyzed radical processes.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.435459921,0.32636097,2,,07/05/2021,,,-1,6,FALSE,287,3,365,55,55,MANUAL_POSSIBLY,17.38727273,11.89068182,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-1,MAT-POS-24589f88,COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.272802923,0.3284358,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-2,MAT-POS-24589f88,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.010055504,0.23400734,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-3,MAT-POS-24589f88,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.010055504,0.23400734,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-4,MAT-POS-24589f88,O=C(Nc1cncc2ccccc12)C1(CNCc2cn(CC3CCCO3)nn2)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.840538886,0,0,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-5,MAT-POS-24589f88,Cc1nc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)cs1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194197255,0,0,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-6,MAT-POS-24589f88,O=C(Nc1cncc2ccccc12)C1(CNCc2c(N3CCOCC3)nc3ccccn3c2=O)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,,FALSE,FALSE,3.688841361,0,0,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-7,MAT-POS-24589f88,CNC(=O)COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OC,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,,FALSE,FALSE,3.392778997,0,0,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-8,MAT-POS-24589f88,NC(=O)c1ccn(-c2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)n1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,,FALSE,FALSE,3.601055729,0.24101296,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-9,MAT-POS-24589f88,NS(=O)(=O)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,,FALSE,FALSE,3.440732628,0.23432219,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-10,MAT-POS-24589f88,Cn1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.904030366,0.24042593,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-11,MAT-POS-24589f88,O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC(C(=O)N2CCCC2)O1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,Ugi,FALSE,FALSE,4.059961688,0.36166018,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-12,MAT-POS-24589f88,NS(=O)(=O)c1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.304253717,0.2324553,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-13,MAT-POS-24589f88,CNS(=O)(=O)c1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,,FALSE,FALSE,3.464028157,0.27799898,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-14,MAT-POS-24589f88,CN1CCN(c2cncc3ccccc23)C(=O)C1c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.81005623,0.24102332,2,,07/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-15,MAT-POS-24589f88,O=C1CN(c2ccc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2)CCN1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,,FALSE,FALSE,3.468832708,0.23615792,2,,08/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-24589f88-16,MAT-POS-24589f88,Cn1ccc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)n1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Different stereochemical forms from previously registered compounds included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.251661803,0,0,,08/05/2021,,06/05/2021,6,6,FALSE,862,16,97,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-1,PET-UNK-2c6614b6,Cn1ncc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.536098841,0.40423593,3,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-2,PET-UNK-2c6614b6,COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.423871472,0.37963915,4,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-3,PET-UNK-2c6614b6,COc1cc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.405487636,0.4764826,4,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-4,PET-UNK-2c6614b6,Cn1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.465563119,0.3456726,3,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-5,PET-UNK-2c6614b6,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.201775591,0.31361777,3,,08/05/2021,,15/07/2021,7,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-6,PET-UNK-2c6614b6,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.198004336,0.3198337,2,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-7,PET-UNK-2c6614b6,O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.32136032,0.39396182,4,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-8,PET-UNK-2c6614b6,O=C(Nc1cncc2ccncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.298050648,0.34730548,3,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-2c6614b6-9,PET-UNK-2c6614b6,O=C(Nc1cncc2cnccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a 6-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain from complex with Design 3 [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.30340387,0.31457484,2,,08/05/2021,,,-1,6,FALSE,620,9,1010,150,150,MANUAL_POSSIBLY,20.86554217,15.11182771,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-1,PET-UNK-4b4f2bb7,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.876765053,0.45614982,4,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-2,PET-UNK-4b4f2bb7,COc1cc2c(NC(=O)[C@]3(OC)CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.755764466,0.4794789,5,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-3,PET-UNK-4b4f2bb7,COc1cc2cncc(NC(=O)[C@]3(OC)CCS(=O)(=O)c4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.738474906,0.5561417,5,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-4,PET-UNK-4b4f2bb7,CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.810750852,0.4224434,3,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-5,PET-UNK-4b4f2bb7,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555048334,0.41427806,3,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-6,PET-UNK-4b4f2bb7,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.551509873,0.41377693,3,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-7,PET-UNK-4b4f2bb7,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(F)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.662691283,0.47327855,5,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-8,PET-UNK-4b4f2bb7,CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.65023155,0.44547582,3,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4b4f2bb7-9,PET-UNK-4b4f2bb7,CO[C@@]1(C(=O)Nc2cncc3cnccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 9 designs based on a cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism. The designs in this submission are related to those in the PET-UNK-2c6614b6 submission in that each is a methoxy analog of a design in the previous submission (the methoxy substitution locks the confugration of the chiral center and appears to be beneficial for achieving antiviral activity). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Design 1; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included two methoxynaphthyridines (Designs 2 and 3; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6-fluoro and 6,7-difluoro isoquinolines have been included as Designs 5-7 (I consider Design 5 to be of a higher priority than Designs 6 or 7) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain from energy-mimimized complex with PET-UNK-1b92fa34-5 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.655245961,0.41270837,3,,08/05/2021,,,-1,6,FALSE,620,9,1319,194,194,MANUAL_POSSIBLY,21.76044131,14.57110319,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-1,PET-UNK-b78139fa,Cn1ncc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568429692,0.27644736,2,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-2,PET-UNK-b78139fa,COc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.443973972,0.3510272,3,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-3,PET-UNK-b78139fa,COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.424864458,0.43379438,3,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-4,PET-UNK-b78139fa,Cn1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.49487101,0.27672514,2,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-5,PET-UNK-b78139fa,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.216319073,0.25243026,1,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-6,PET-UNK-b78139fa,O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.338032725,0.35231623,3,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-7,PET-UNK-b78139fa,O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.212392834,0.25228074,1,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-8,PET-UNK-b78139fa,O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.319450298,0.28448918,1,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-9,PET-UNK-b78139fa,O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.325029713,0.25207418,1,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-10,PET-UNK-b78139fa,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.850331187,0.49859557,4,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-11,PET-UNK-b78139fa,COc1cc2c(NC(=O)[C@]3(OC)CS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.721812437,0.47593042,5,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-12,PET-UNK-b78139fa,COc1cc2cncc(NC(=O)[C@]3(OC)CS(=O)(=O)c4ccc(Cl)cc43)c2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.703882522,0.5148319,5,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-13,PET-UNK-b78139fa,CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.781676417,0.46048188,4,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-14,PET-UNK-b78139fa,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.514673929,0.41633233,3,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-15,PET-UNK-b78139fa,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.625207992,0.48392552,5,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-16,PET-UNK-b78139fa,CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.510999373,0.41616696,3,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-17,PET-UNK-b78139fa,CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614806361,0.44996345,3,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b78139fa-18,PET-UNK-b78139fa,CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on a five-membered cyclic sulfone scaffold that are intended to address the issue of isoquinoline metabolism (the rationale for assessing five-membered cyclic sulfones is given in the submission notes for PET-UNK-022eab87). This submission parallels the PET-UNK-2c6614b6 and PET-UNK-4b4f2bb7 submissions (six-membered cyclic sulfone). Each of the second nine designs is the methoxy analog of one of the first nine designs (methoxy locks configuration of chiral center and may be advantageous for translation of enzyme inhibition to activity in the cell-based assays). I currently consider the 1-methylpyrazolopyridine to be the isoquinoline replacement (Designs 1/10; see submission notes for PET-UNK-e274cad4) with the most potential to reduce metabolism with minimal loss of affinity and I’ve also included methoxynaphthyridines (Designs 2/11 and 3/12; see submission notes for PET-UNK-f4e47ebd). The 7-fluoro, 6,7-difluoro and 6-fluoro isoquinolines have been included as Designs 5/14, 6/15 and 7/16 (I consider Designs 5/14 to be of a higher priority than Designs 6/15 or 7/16) Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.620018709,0.41665417,3,,09/05/2021,,,-1,6,FALSE,620,18,1478,220,220,MANUAL_POSSIBLY,19.57621543,14.49332213,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-015fb6b4-1,EDJ-MED-015fb6b4,CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Combine potency of MAT-POS-4223bc15-23 with the possibility of removing the benzylic metabolic soft spot. In Quaternary-H, Ome forms and the S2 ring Cl and Cl, F rings",,,,,,,,,Ugi,FALSE,FALSE,3.397878659,0.56465185,5,,09/05/2021,,,-1,6,FALSE,770,4,169,27,27,MANUAL_POSSIBLY,8.596666667,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-015fb6b4-2,EDJ-MED-015fb6b4,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,"Combine potency of MAT-POS-4223bc15-23 with the possibility of removing the benzylic metabolic soft spot. In Quaternary-H, Ome forms and the S2 ring Cl and Cl, F rings. Analogs of already made compounds but without the sulfone on the isoquinoline",0.053,7.27572413,,P1835,P1835,,Isoquinoline,,Ugi,FALSE,FALSE,3.029038823,0.35127604,3,10/05/2021,10/05/2021,06/07/2021,21/07/2021,7,6,FALSE,770,4,503,204,204,MANUAL_POSSIBLY,71.02208122,28.31602487,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-015fb6b4-3,EDJ-MED-015fb6b4,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Combine potency of MAT-POS-4223bc15-23 with the possibility of removing the benzylic metabolic soft spot. In Quaternary-H, Ome forms and the S2 ring Cl and Cl, F rings",,,,,,,,,Ugi,FALSE,FALSE,3.174683167,0.41412485,3,,10/05/2021,,,-1,6,FALSE,770,4,169,27,27,MANUAL_POSSIBLY,8.596666667,11.74916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-51d3200d-1,EDJ-MED-51d3200d,O=C(Nc1cncn2ccnc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Isoquinoline replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.099185439,0.20246127,1,,10/05/2021,16/05/2021,,-1,6,FALSE,770,4,27,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-51d3200d-2,EDJ-MED-51d3200d,O=C(Nc1cncn2ncnc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.154580387,0.255014,2,,10/05/2021,,,-1,6,FALSE,770,4,27,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-51d3200d-3,EDJ-MED-51d3200d,O=C(Nc1cncn2nccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.188143877,0.52383995,,,10/05/2021,,,-1,6,FALSE,770,4,27,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-51d3200d-4,EDJ-MED-51d3200d,O=C(Nc1cncn2cncc12)[C@@H]1CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Isoquinoline replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.274570743,0.50558484,2,,10/05/2021,,,-1,6,FALSE,770,4,27,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-1,ALF-EVA-82cf4849,CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.13654856,0.35713965,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-2,ALF-EVA-82cf4849,O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.14965566,0.40595248,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-3,ALF-EVA-82cf4849,O=C(Nc1cncc2ccc(Cl)cc12)C1(O)CCCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.211210851,0.2833465,1,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-4,ALF-EVA-82cf4849,COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.315158308,0.36531734,2,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-5,ALF-EVA-82cf4849,Cc1nc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.195704307,0.4235638,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-6,ALF-EVA-82cf4849,CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.211329532,0.4273792,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-7,ALF-EVA-82cf4849,N#Cc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.230793269,0.37971652,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-8,ALF-EVA-82cf4849,COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.410103477,0.41901842,4,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-9,ALF-EVA-82cf4849,O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.457883153,0.3481926,2,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-10,ALF-EVA-82cf4849,NCc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206379083,0.39456683,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-11,ALF-EVA-82cf4849,COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.43069457,0.4288321,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-12,ALF-EVA-82cf4849,COC1(C(=O)Nc2cncc3ccc(OC4COC4)cc23)CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.529071943,0.3888496,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-82cf4849-13,ALF-EVA-82cf4849,COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. Multiple compounds used as starting points",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.535796424,0.4277982,3,,10/05/2021,,,-1,6,FALSE,88,13,254,37,37,MANUAL_POSSIBLY,11.43,13.29373333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-54748b58-1,MIC-UNK-54748b58,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same reasoning as in EDJ-MED-015fb6b4, but using sulfonamide ALP-POS-a577c8a2-1 as precursor (at least for compound 1).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.342466721,0.36248767,3,,10/05/2021,,,-1,6,FALSE,287,4,121,16,16,MANUAL_POSSIBLY,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-54748b58-2,MIC-UNK-54748b58,CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same reasoning as in EDJ-MED-015fb6b4, but using sulfonamide ALP-POS-a577c8a2-1 as precursor (at least for compound 1).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614598799,0.7248953,,,10/05/2021,,,-1,6,FALSE,287,4,121,16,16,MANUAL_POSSIBLY,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-54748b58-3,MIC-UNK-54748b58,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2S1(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same reasoning as in EDJ-MED-015fb6b4, but using sulfonamide ALP-POS-a577c8a2-1 as precursor (at least for compound 1).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.455408634,0.36234325,3,,10/05/2021,,,-1,6,FALSE,287,4,121,16,16,MANUAL_POSSIBLY,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-54748b58-4,MIC-UNK-54748b58,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2S1(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Same reasoning as in EDJ-MED-015fb6b4, but using sulfonamide ALP-POS-a577c8a2-1 as precursor (at least for compound 1).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.505016758,0.4000201,3,,10/05/2021,,,-1,6,FALSE,287,4,121,16,16,MANUAL_POSSIBLY,5.91,12.0275,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LAV-MCD-880a620a-1,LAV-MCD-880a620a,CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1,,Lavi Hotea,FALSE,FALSE,FALSE,FALSE,FALSE,"I tried to design a compound that was similar to the 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1yl)ethan-1-one}. The methyl and trifluoroethane don't add too much molecular weight, but they might increase the potency",,,,,,,,,,FALSE,FALSE,2.023931949,0.052873228,0,,10/05/2021,,,-1,6,FALSE,1,1,217,34,34,MANUAL_POSSIBLY,10.595,13.313,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-076d6e64-1,EDJ-MED-076d6e64,O=C(Cc1cccc(Cl)c1)Nc1cncn2cnnc12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Isoquinoline replacement, heterocycle should be available in 2 steps from known material: chlorination and reduction",99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.415285026,0.0903617,1,11/05/2021,11/05/2021,16/05/2021,17/11/2021,8,6,FALSE,770,1,118,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-82da25a3-1,ALP-POS-82da25a3,O=C(Nc1cncc2cc(CO)ccc12)C1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Intermediates from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.923847637,0.25887036,2,,11/05/2021,,02/06/2021,7,6,FALSE,893,2,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-82da25a3-2,ALP-POS-82da25a3,O=C(Nc1cncc2ccc(CO)cc12)C1CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Intermediates from synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.93820333,0.22676931,1,,11/05/2021,,,-1,6,FALSE,893,2,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-67d5babe-1,ALP-POS-67d5babe,O=C(Nc1cncc2ccccc12)C1(CCN2CCC3CS(=O)(=O)CC3C2)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Expanding around KAD-UNI-80f122c8-3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.130103877,0.30734193,2,,11/05/2021,,,-1,6,FALSE,893,5,39,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-67d5babe-2,ALP-POS-67d5babe,O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC1CCS(=O)(=O)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Expanding around KAD-UNI-80f122c8-3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.756556815,0.31122684,2,,11/05/2021,,,-1,6,FALSE,893,5,39,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-67d5babe-3,ALP-POS-67d5babe,CS(=O)(=O)CC1CCCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Expanding around KAD-UNI-80f122c8-3.,,,,,,,,,,FALSE,FALSE,3.801424371,0.35605216,2,,11/05/2021,,,-1,6,FALSE,893,5,39,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-67d5babe-4,ALP-POS-67d5babe,CS(=O)(=O)CC1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Expanding around KAD-UNI-80f122c8-3.,,,,,,,,,,FALSE,FALSE,3.509849294,0.26785862,2,,11/05/2021,,,-1,6,FALSE,893,5,39,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-67d5babe-5,ALP-POS-67d5babe,CN(CC1CCS(=O)(=O)C1)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Expanding around KAD-UNI-80f122c8-3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.860614946,0.3179993,2,,11/05/2021,,,-1,6,FALSE,893,5,39,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-1,ALF-EVA-07677224,Cc1nc(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)ns1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.509859337,0.26809806,2,,11/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-2,ALF-EVA-07677224,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ccc(F)s2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.29042284,0.23449461,2,,11/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-3,ALF-EVA-07677224,N#CC(F)(F)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.500108374,0.34573755,4,,11/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-4,ALF-EVA-07677224,CC1OCCC1S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.914980411,0.30412224,2,,11/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-5,ALF-EVA-07677224,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cccnn2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.322443226,0.23358048,2,,11/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-6,ALF-EVA-07677224,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cnns2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.413568492,0.27397898,2,,11/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-7,ALF-EVA-07677224,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Alfie Brennan,FALSE,TRUE,TRUE,TRUE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block). Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability",0.101,6.995678626,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.442056771,0.23490539,2,12/05/2021,12/05/2021,11/07/2021,11/08/2021,7,6,FALSE,88,11,841,348,348,MANUAL_POSSIBLY,125.3822353,34.99014706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-8,ALF-EVA-07677224,Cn1cnc(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)c1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.286204182,0.23478979,2,,12/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-9,ALF-EVA-07677224,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.482040891,0.262409,2,,12/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-07677224-10,ALF-EVA-07677224,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2nnc[nH]2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform, Frobenius. Utilises ligand data only, not structural information in the first instance. Model built using fluorescence IC50 data available as of 10/05/21. All based on commercially available sulfonyl chlorides (not necessarily in stock, e. g. MADE building block)",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.46823371,0.23359117,2,,12/05/2021,,,-1,6,FALSE,88,11,319,47,47,MANUAL_POSSIBLY,11.506,13.01760261,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-1,PET-UNK-b1ef24dc,O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,23.9,4.621602099,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.518756379,0,0,12/05/2021,12/05/2021,16/05/2021,15/06/2021,7,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-2,PET-UNK-b1ef24dc,O=C(Cc1cccc(Cl)c1)Nc1cncc2cnsc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.59000439,0.3938246,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-3,PET-UNK-b1ef24dc,O=C(Cc1cccc(Cl)c1)Nc1cncc2oncc12,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,50.6,4.295849483,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.508639138,0.28395358,2,12/05/2021,12/05/2021,16/05/2021,15/07/2021,7,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-4,PET-UNK-b1ef24dc,O=C(Cc1cccc(Cl)c1)Nc1cncc2sncc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.557112612,0.36277863,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-5,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnoc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303302545,0.3938545,2,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-6,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnsc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.364979928,0.4761694,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-7,PET-UNK-b1ef24dc,O=C(Nc1cncc2oncc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.294544336,0.37798458,2,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-8,PET-UNK-b1ef24dc,O=C(Nc1cncc2sncc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.336506449,0.44263732,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-9,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.459485094,0.40892583,2,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-10,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnsc12)[C@@H]1CCNc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.521162476,0.49895036,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-11,PET-UNK-b1ef24dc,O=C(Nc1cncc2oncc12)[C@@H]1CCNc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.450726885,0.39647332,2,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-12,PET-UNK-b1ef24dc,O=C(Nc1cncc2sncc12)[C@@H]1CCNc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.492688998,0.4701008,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-13,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnoc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.629539789,0.4915156,4,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-14,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnsc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.687742389,0.53984773,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-15,PET-UNK-b1ef24dc,O=C(Nc1cncc2oncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.621275,0.49010113,4,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-16,PET-UNK-b1ef24dc,O=C(Nc1cncc2sncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.66087305,0.50019825,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-17,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnoc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.684165791,0.48185164,5,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-18,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnsc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.742368392,0.5485847,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-19,PET-UNK-b1ef24dc,O=C(Nc1cncc2oncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.675901003,0.47565812,5,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-20,PET-UNK-b1ef24dc,O=C(Nc1cncc2sncc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.715499052,0.5139488,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-21,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnoc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.669406237,0.46096286,3,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-22,PET-UNK-b1ef24dc,O=C(Nc1cncc2cnsc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.730176599,0.50835955,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-23,PET-UNK-b1ef24dc,O=C(Nc1cncc2oncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.660776825,0.45277938,3,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-24,PET-UNK-b1ef24dc,O=C(Nc1cncc2sncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702121848,0.47477424,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-25,PET-UNK-b1ef24dc,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.518213041,0.4667951,4,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-26,PET-UNK-b1ef24dc,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnsc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.572586523,0.5068375,,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-27,PET-UNK-b1ef24dc,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3oncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.510491988,0.4684966,4,,12/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-28,PET-UNK-b1ef24dc,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.547484903,0.4734539,,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-29,PET-UNK-b1ef24dc,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.609082522,0.46680534,4,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-30,PET-UNK-b1ef24dc,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnsc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.660099616,0.5068555,,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-31,PET-UNK-b1ef24dc,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3oncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.601838078,0.46867415,4,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-32,PET-UNK-b1ef24dc,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.63654748,0.48078138,,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-33,PET-UNK-b1ef24dc,CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.431641708,0.40104038,3,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-34,PET-UNK-b1ef24dc,CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnsc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.487484743,0.48922786,,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-35,PET-UNK-b1ef24dc,CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3oncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.423711978,0.38849762,3,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b1ef24dc-36,PET-UNK-b1ef24dc,CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sncc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission aim to address metabolism of the isoquinoline P1 substituent (see also PET-UNK-e274cad4 submission notes). The designs use 4 heterocycles as P1 substituents in which the triply connected nitrogen of the P1 substituent in each of RUB-POS-1325a9ea-12 and RUB-POS-1325a9ea-13 is replaced with either oxygen or sulfur. One of the heterocycles is also an analog of the P1 substituent of JIN-POS-6dc588a4-22 and another is an isostere of EDJ-MED-076d6e64-1. I would anticipate that the 5-membered ring of each of the four heterocycles to be less electron-rich (potentially beneficial for metabolism) than the P1 heterocycle of either RUB-POS-1325a9ea-12 or RUB-POS-1325a9ea-13 ad this should be expected to reduce the hydrogen bond basicity of the nitrogen in the 6-membered ring that accepts a hydrogen bond from the protein. The 4 P1 substituents can be assessed for potency by synthesizing the first 4 designs (3-chlorobenzyl at P2) although I have linked them to a number of other scaffolds (e. g. chromane) in the same sequence to provide the design team with additional options in case these are helpful Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-38] Designs 1-36,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.461704702,0.4553307,,,13/05/2021,,,-1,6,FALSE,620,36,1484,225,225,MANUAL,17.56942857,13.30292857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-343bb62d-1,EDJ-MED-343bb62d,CNC(=O)CN1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"CF3 pyridine analogues of high potency, high ligand efficiency S2 ring systems.",,,,,,,,,Ugi,FALSE,FALSE,3.193942582,0.35153672,3,,13/05/2021,,,-1,6,FALSE,770,4,82,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-343bb62d-2,EDJ-MED-343bb62d,CNS(=O)(=O)N1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"CF3 pyridine analogues of high potency, high ligand efficiency S2 ring systems.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.437375394,0.3701934,3,,13/05/2021,,,-1,6,FALSE,770,4,82,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-343bb62d-3,EDJ-MED-343bb62d,CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cnccc2C(F)(F)F)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"CF3 pyridine analogues of high potency, high ligand efficiency S2 ring systems.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.36567919,0.2540757,2,,13/05/2021,,,-1,6,FALSE,770,4,82,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-343bb62d-4,EDJ-MED-343bb62d,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cnccc3C(F)(F)F)C2)CCC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"CF3 pyridine analogues of high potency, high ligand efficiency S2 ring systems.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.64613131,0.25474167,2,,13/05/2021,,,-1,6,FALSE,770,4,82,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e9a22d5d-1,EDJ-MED-e9a22d5d,C#CCN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Tool compound for use in ""click"" 3+2 azide cycloaddition chemistry for nano scale synthesis and screening",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.140795897,0.23115057,2,,13/05/2021,,,-1,6,FALSE,770,2,107,17,17,DOCKING,42.85285714,17.86735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e9a22d5d-2,EDJ-MED-e9a22d5d,C#CCOC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)NC)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Tool compound for use in ""click"" 3+2 azide cycloaddition chemistry for nano scale synthesis and screening",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.757498955,0.74515885,,,13/05/2021,,,-1,6,FALSE,770,2,107,17,17,DOCKING,42.85285714,17.86735714,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-2,PET-UNK-158bee2a,O=C(Cc1cccc(Cl)c1)Nc1ccns1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.512960181,0.05312024,0,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-3,PET-UNK-158bee2a,Cc1cnsc1NC(=O)Cc1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.390743505,0.053557873,0,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-4,PET-UNK-158bee2a,O=C(Cc1cccc(Cl)c1)Nc1ncns1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.253769211,0.08271937,1,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-5,PET-UNK-158bee2a,O=C(Nc1snc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.901894279,0.15821667,1,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-6,PET-UNK-158bee2a,O=C(Nc1ccns1)[C@@H]1CCCc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.264698868,0.23428394,1,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-7,PET-UNK-158bee2a,Cc1cnsc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.232883644,0.124093466,0,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-8,PET-UNK-158bee2a,O=C(Nc1ncns1)[C@@H]1CCCc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.058401245,0.2348266,1,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-9,PET-UNK-158bee2a,O=C(Nc1snc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.250746073,0.31400645,3,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-10,PET-UNK-158bee2a,O=C(Nc1ccns1)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.693595192,0.30446655,2,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-11,PET-UNK-158bee2a,Cc1cnsc1NC(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.600162115,0.29041052,2,,13/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-12,PET-UNK-158bee2a,O=C(Nc1ncns1)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.501283849,0.31902856,3,,14/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-13,PET-UNK-158bee2a,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2snc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.164339964,0.25501335,2,,14/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-14,PET-UNK-158bee2a,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2ccns2)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.533829382,0.2548483,2,,14/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-15,PET-UNK-158bee2a,Cc1cnsc1NC(=O)[C@@H]1CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.456831679,0.2547158,2,,14/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-158bee2a-16,PET-UNK-158bee2a,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2ncns2)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"This is a speculative submission and is based on the hypothesis that a sulfur atom next to the nitrogen that accepts a hydrogen bond from the protein may be able to interact with thiol of the catalytic cysteine. Interactions like the one hypothesized are similar to ‘halogen bonds’ and are referred to as ‘chalcogen bonds’. This submission uses 4 P1 heterocycles which have been linked to 4 different P2 substituents to give a total of 16 designs. Benzoisothiazole, isothiazole and methylisothiazole have been included for their potential to serve as chalcogen bond donors while 1,2-4-thiadiazole may be able to form a covalent bond with the catalytic cysteine. It should be possible to test the hypothesis behind this submission with Designs 1-4 (3-chlorobenzyl at P2) although I have included other P2 substituents to provide the design team with additional options Design 1 is a re-submission of VLA-UNK-4cf5aa07-1 and this is indicated in the PDB file associated with this submission. Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; no constraint of atoms in ligand structure). The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3-18] Designs 1-16",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.356542363,0.25498867,2,,14/05/2021,,,-1,6,FALSE,620,15,1292,201,201,MANUAL,16.00116645,13.2210481,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-1,ALF-EVA-a24cc7ce,O=C(Nc1cccc2cnccc12)C1COc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.692501168,0.123920664,0,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-2,ALF-EVA-a24cc7ce,CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.987081025,0.15780076,1,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-3,ALF-EVA-a24cc7ce,O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.055899857,0.12315921,0,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-4,ALF-EVA-a24cc7ce,O=C(Nc1ccc2cncc(F)c2c1)C1COc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.864121159,0.1572335,1,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-5,ALF-EVA-a24cc7ce,O=C(Nc1cccc2cnccc12)C1CCOc2c(F)cccc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.79026093,0.16019452,1,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-6,ALF-EVA-a24cc7ce,O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,,FALSE,FALSE,2.642425545,0.1555452,1,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-7,ALF-EVA-a24cc7ce,CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.30914853,0.05371749,0,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-a24cc7ce-8,ALF-EVA-a24cc7ce,O=C(Nc1nccc2cnccc12)C1COc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,Molecules in REAL Space identified by Evariste's ligand-based screening pipeline. Not expected to be super potent but readily accessible and might be useful for filling SAR gaps,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.928656621,0.123994306,0,,14/05/2021,,,-1,6,FALSE,88,8,179,28,28,DOCKING,16.4552381,11.56097619,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a9ad2217-1,ALP-POS-a9ad2217,O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)c1ccc(Cl)c(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Inspired by the antiviral result, expand around MAT-POS-a13804f0-4",,,,,,,,,Ugi,FALSE,FALSE,3.675877687,0.2535965,1,,14/05/2021,,,-1,6,FALSE,893,3,68,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-a9ad2217-2,ALP-POS-a9ad2217,CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Inspired by the antiviral result, expand around MAT-POS-a13804f0-4. MAT-POS-a13804f0-4 exhibits excellent potency (actually more potent than in enzyme inhibition assay) in the cell-based assay. Capping amide NH with methyl makes the molecular structure look less peptidic and has the potential to improve pharmacokinetic behavior. There are a number of explanations for the observation that MAT-POS-a13804f0-4 is more potent in the cell-based assay than in the enzyme inhibition assay (mutant enzyme in cell-based assay; active transport of inhibitor into cells) Following the MAT-POS-a13804f0-4 design, I've submitted the design with the configuration of one of the chiral centers unspecified. I have not included a PDB file with this submission because of the uncertainty in both binding mode and configuration of the unspecified chiral center",,,,,,,,,Ugi,FALSE,FALSE,3.703362303,0.3355169,2,,14/05/2021,,,-1,6,FALSE,893,3,1699,712,,MANUAL_POSSIBLY,258.334,52.3358105,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ELV-MCD-e78941c9-1,ELV-MCD-e78941c9,O=C(Cl)CN1CCN(S(=O)(=O)C2=CC(F)=C3C=CC=[SH]3=C2)CC1,,Elva Joya,FALSE,FALSE,FALSE,FALSE,FALSE,"I was looking at the LON-WEI-8f408cad-4 as well as the MAK-UNK-d4768348-1 compounds and saw that there was a lower IC50 in the second compound mentioned than in the first one. I was thinking that maybe adding the benzene at the end and another halide may be helpful when interacting with the SARS CoV2 main protease. I wanted to create a structure in the same series as the LON-WEI-8f408cad-4 with the sulfone, acid halide and the ring with the nitrogens combining the two may be better",,,,,,,,,,FALSE,FALSE,4.501485152,0.7963901,,,14/05/2021,,,-1,6,FALSE,1,1,488,85,85,MANUAL_POSSIBLY,11.92333333,11.11657312,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03406596-8,BEN-DND-03406596,O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.,,,,,,,,,,FALSE,FALSE,1.956541764,0,0,,14/05/2021,,26/05/2021,6,6,FALSE,270,3,101,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03406596-11,BEN-DND-03406596,C[C@H](C(=O)Nc1cncnc1)c1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.417257565,0.12237699,0,,14/05/2021,,07/07/2021,7,6,FALSE,270,3,101,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03406596-12,BEN-DND-03406596,C[C@@H](C(=O)Nc1cncnc1)c1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Uploading structures of componuds made within DNDi Open Synthesis Network for ease of registration.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.417257565,0.12237699,0,,14/05/2021,,07/07/2021,7,6,FALSE,270,3,101,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7574fcc6-1,MIC-UNK-7574fcc6,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(F)c12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,perhaps synthesis of isoquinoline will be easier with 2 fluorines.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.306240838,0.19366002,2,,14/05/2021,,,-1,6,FALSE,287,2,68,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7574fcc6-2,MIC-UNK-7574fcc6,O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,perhaps synthesis of isoquinoline will be easier with 2 fluorines.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.103061251,0.28160554,2,,14/05/2021,,,-1,6,FALSE,287,2,68,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-1,PET-UNK-1320d94d,CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.655612234,0.3124351,2,,14/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-2,PET-UNK-1320d94d,CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.655612234,0.31215328,2,,14/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-3,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.685223072,0.31291598,2,,14/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-4,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.685223072,0.31291598,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-5,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.616776666,0.3478953,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-6,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.616776666,0.34865788,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-7,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.569701128,0.42808917,3,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-8,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.569701128,0.4255401,3,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-9,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.61517965,0.43581244,3,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-10,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.61517965,0.43468627,3,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-11,PET-UNK-1320d94d,CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@@H](C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.708103721,0.25298658,1,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-12,PET-UNK-1320d94d,CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N[C@H](C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.708103721,0.25315002,1,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-13,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,,FALSE,FALSE,3.737432017,0.25361517,1,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-14,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,,FALSE,FALSE,3.737432017,0.25361517,1,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-15,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.670042889,0.30451557,1,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-16,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.670042889,0.30451557,1,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-17,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.623890401,0.40158403,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-18,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.623890401,0.3989126,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-19,PET-UNK-1320d94d,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,,FALSE,FALSE,3.668673795,0.41434747,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-20,PET-UNK-1320d94d,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,,FALSE,FALSE,3.668673795,0.41434747,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-21,PET-UNK-1320d94d,CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N(C)[C@@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.737831979,0.3482949,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-22,PET-UNK-1320d94d,CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N(C)[C@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.737831979,0.33567095,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-23,PET-UNK-1320d94d,CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.764160175,0.33554888,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-24,PET-UNK-1320d94d,CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.764160175,0.33554888,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-25,PET-UNK-1320d94d,CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.698605333,0.36229396,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-26,PET-UNK-1320d94d,CN(C(=O)[C@@H]1CC[C@H](C(=O)N2CCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.698605333,0.36229396,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-27,PET-UNK-1320d94d,CN(C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.623555107,0.45468098,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-28,PET-UNK-1320d94d,CN(C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.623555107,0.43564284,2,,15/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-29,PET-UNK-1320d94d,CN(C(=O)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1)[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.695401953,0.44572645,3,,16/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1320d94d-30,PET-UNK-1320d94d,CN(C(=O)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1)[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"Given questions about relevance of enzyme inhibition data for MAT-POS-a13804f0-4 (see PET-UNK-10339a1d submission notes) and uncertainty in binding mode, I've generated some conservative structural variations of MAT-POS-a13804f0-4 (designs 1-10) I've also incorporated the modifications of MAT-POS-a13804f0-4 from the ALP-POS-a9ad2217-1 (4-chloro substitution; expected to increase MPro potency, designs 11-20) and ALP-POS-a9ad2217-2 (amide N-methylation; expected to improved ADME behavior; designs 21-30) I have have generated both configurations for the chiral center inherited from the undefined chiral center in MAT-POS-a13804f0-4 although I am assuming that any compounds will be synthesized as racemates with respect to this chiral center. There is no PDB file associated with this submission on account of uncertainty in the binding mode and relevance of enzyme inhibition to cell-based assay results",,,,,,,,,Ugi,FALSE,FALSE,3.695401953,0.44572645,3,,16/05/2021,,,-1,6,FALSE,620,30,912,123,123,MANUAL_POSSIBLY,31.73703704,15.5227963,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-1,UNK-CYC-68f84b31,N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.258924163,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-2,UNK-CYC-68f84b31,N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.859054396,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-3,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NC(CCc3ccccc3)C(F)(F)F)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.955827653,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-4,UNK-CYC-68f84b31,O=C(NNC(=O)c1c(Cl)cccc1Cl)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.449861652,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-5,UNK-CYC-68f84b31,Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CC(F)CC1C#N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.679430066,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-6,UNK-CYC-68f84b31,CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.764981267,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-7,UNK-CYC-68f84b31,N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.284580692,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-8,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(F)cc3Br)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.420605178,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-9,UNK-CYC-68f84b31,COc1ccc([C@H](NC(=O)c2cccc(-n3ncc(C#N)c3N)c2)C(F)(F)F)cc1F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.042095281,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-10,UNK-CYC-68f84b31,CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,Ugi,FALSE,FALSE,2.988835895,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-11,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.637327608,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-12,UNK-CYC-68f84b31,CCN(C(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(C)CS(=O)(=O)CC,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.210665281,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-13,UNK-CYC-68f84b31,N#CC1CN(C(=O)C(=O)Nc2cccc(-n3nccc3C(F)(F)F)c2)CCO1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.407776296,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-14,UNK-CYC-68f84b31,CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(O)c1c(F)cccc1F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.326498005,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-15,UNK-CYC-68f84b31,CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(F)(F)C(F)(F)F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.194785403,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-16,UNK-CYC-68f84b31,CCC(C(=O)NC1C2CCCCN(C(=O)C3CCOC3C)C21)C(C)C,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.400435144,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-17,UNK-CYC-68f84b31,O=C(NNC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1)OCc1ccccc1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.498997127,0.056639712,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-18,UNK-CYC-68f84b31,CC(NC(=O)c1ccc(Br)o1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.051961399,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-19,UNK-CYC-68f84b31,N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.556596385,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-20,UNK-CYC-68f84b31,CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.260410382,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-21,UNK-CYC-68f84b31,N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.017121116,0,0,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-22,UNK-CYC-68f84b31,CCC(C)C(C)C(=O)NC1(C2CCCN2C(=O)c2coc(C#N)c2)CC1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.212084385,0.3085942,1,,16/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-23,UNK-CYC-68f84b31,N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)c2cnco2)[nH]1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.055498206,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-24,UNK-CYC-68f84b31,N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.668783993,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-25,UNK-CYC-68f84b31,N#CC1CC2(C1)CC(C(=O)NS(=O)(=O)c1cnn(-c3cccc(C(F)(F)F)c3)c1)C2,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.472057446,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-26,UNK-CYC-68f84b31,CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.014368108,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-27,UNK-CYC-68f84b31,CC1CN(CC2CCCN2C(=O)c2cccc(-n3ncc(C#N)c3N)c2)CC(C)O1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.560966509,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-28,UNK-CYC-68f84b31,CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.512285531,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-29,UNK-CYC-68f84b31,CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.847858972,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-30,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NCC(O)COc3cccc(C(F)(F)F)c3)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.93662592,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-31,UNK-CYC-68f84b31,CCN(CC(C)C#N)C(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.089228968,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-32,UNK-CYC-68f84b31,CCCC(C#N)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.065837274,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-33,UNK-CYC-68f84b31,CC(C#N)C(=O)NC1CC2CCC1N(C(=O)CC(C)C1CCCO1)C2,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,5.077208501,0.38083383,1,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-34,UNK-CYC-68f84b31,CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.051522231,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-35,UNK-CYC-68f84b31,CC(OC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)C(=O)Nc1cc(Cl)ccc1C#N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.071527193,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-36,UNK-CYC-68f84b31,CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.708744423,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-37,UNK-CYC-68f84b31,Cc1cc(/C=C(/C#N)C(=O)OCc2nc(=O)[nH][nH]2)c(C)n1-c1cccc(C(F)(F)F)c1,,UNK Cyclica,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.9543685,0,0,,17/05/2021,,,-1,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-38,UNK-CYC-68f84b31,N#Cc1ccc(S(=O)(=O)Cc2ccn(-c3c(F)cccc3F)n2)cc1C(F)(F)F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.746407862,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-39,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3c(Cl)cccc3Cl)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.405823521,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-40,UNK-CYC-68f84b31,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.962095231,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-41,UNK-CYC-68f84b31,N#CC(Cc1ccccc1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.896257646,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-42,UNK-CYC-68f84b31,COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.898227917,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-43,UNK-CYC-68f84b31,CCC(CC#N)NC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.163191403,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-44,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(Cl)cc3F)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.367925888,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-45,UNK-CYC-68f84b31,CCC(CC)NC(=O)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.658595204,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-46,UNK-CYC-68f84b31,N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.495548784,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-47,UNK-CYC-68f84b31,CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.033911719,0,0,,17/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-48,UNK-CYC-68f84b31,CC(C)C[C@H](NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)NCCN(C)C,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,Ugi,FALSE,FALSE,2.919282169,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-49,UNK-CYC-68f84b31,Cc1cc(/C=C(/C#N)C(=O)OCC(=O)NC(C)C)c(C)n1-c1cccc(C(F)(F)F)c1,,UNK Cyclica,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.546584334,0,0,,18/05/2021,,,-1,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-50,UNK-CYC-68f84b31,CC(C)C[C@H](NC(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C(=O)NCCN(C)C,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.061038449,0.12548009,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-51,UNK-CYC-68f84b31,CC(OC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)Nc1cc(Cl)ccc1C#N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.977904324,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-52,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.297810429,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-53,UNK-CYC-68f84b31,N#CC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)c1c(F)cccc1Cl,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.143872416,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-54,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)NCC(F)(F)F)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.590370985,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-55,UNK-CYC-68f84b31,CCC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C1CN(Cc2ccccc2)CCO1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.349795495,0.16402934,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-56,UNK-CYC-68f84b31,CCCC(CC)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.208612615,0.35066622,2,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-57,UNK-CYC-68f84b31,CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(F)CC1C#N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.406754177,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-58,UNK-CYC-68f84b31,N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.389804524,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-59,UNK-CYC-68f84b31,COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.252137972,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-60,UNK-CYC-68f84b31,COCC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)C(=O)OC,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.90724957,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-61,UNK-CYC-68f84b31,CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.974153795,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-62,UNK-CYC-68f84b31,CCOC(=O)C(C)NC(=O)C(C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,Ugi,FALSE,FALSE,3.161486368,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-63,UNK-CYC-68f84b31,CCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccc(=O)n(-c2cnn(C)c2)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.505147381,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-64,UNK-CYC-68f84b31,COCC(C)(CC(=O)OC)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.284543004,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-65,UNK-CYC-68f84b31,CC(NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)c1c(F)cccc1F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.892164961,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-66,UNK-CYC-68f84b31,CCC(CC)C(=O)NC(C)C1(O)CN(C(=O)c2c(C#N)cnn2C)C1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.538833328,0.12535302,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-67,UNK-CYC-68f84b31,CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1,,UNK Cyclica,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.604720515,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-68,UNK-CYC-68f84b31,CC(C)OCCC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.188746912,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-69,UNK-CYC-68f84b31,CC(CF)C(=O)NC1C2CCCCN(C(=O)c3ccc(C#N)[nH]3)C21,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.448085416,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-70,UNK-CYC-68f84b31,O=C(NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1)OCc1ccccc1,,UNK Cyclica,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.344151038,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-71,UNK-CYC-68f84b31,CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.299927484,0,0,,18/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-72,UNK-CYC-68f84b31,Cc1nc(C(=O)N2CC(O)(C(C)NC(=O)c3cnco3)C2)ccc1C#N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.540518043,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-73,UNK-CYC-68f84b31,CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.073987633,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-74,UNK-CYC-68f84b31,CC(NC(=O)OC(C)(C)C)C(=O)NNC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.991913169,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-75,UNK-CYC-68f84b31,CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.816288093,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-76,UNK-CYC-68f84b31,N#Cc1cc(C(=O)N2CCCCC3C(NC(=O)C4CC4(F)F)C32)co1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.429007697,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-77,UNK-CYC-68f84b31,CCCC(C(=O)NC1C2CCCCN(C(=O)C3CC3F)C21)C(C)C,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.31366867,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-78,UNK-CYC-68f84b31,COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.199906454,0.12432645,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-79,UNK-CYC-68f84b31,COC(=O)C(CC(F)(F)F)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.037372131,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-80,UNK-CYC-68f84b31,CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.039417908,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-81,UNK-CYC-68f84b31,COC(=O)C[C@@H](C)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.851726705,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-82,UNK-CYC-68f84b31,CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.798136174,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-83,UNK-CYC-68f84b31,CCOC(=O)CC(C#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.115704708,0,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-84,UNK-CYC-68f84b31,N#CC(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccccc1C(F)(F)F,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,3.053367094,0.13161296,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-85,UNK-CYC-68f84b31,N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)co1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.238000033,0.41355604,2,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-86,UNK-CYC-68f84b31,N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1,,UNK Cyclica,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.264026847,0.41103888,2,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-87,UNK-CYC-68f84b31,CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.31227441,0.41307336,2,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-88,UNK-CYC-68f84b31,CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1)n1cccn1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.090168613,0.1964473,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-89,UNK-CYC-68f84b31,CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,4.349272031,0.36371303,1,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-90,UNK-CYC-68f84b31,CC(C)c1nc(C#N)c(NNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)o1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.973559537,0.054199383,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-CYC-68f84b31-91,UNK-CYC-68f84b31,N#Cc1ccc(S(=O)(=O)CCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)nc1,,UNK Cyclica,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds sent for testing in Moonshot cascade.,,,,,,,,,,FALSE,FALSE,2.907135577,0.0566136,0,,19/05/2021,,12/05/2021,6,6,FALSE,91,91,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-1,PET-UNK-ac320b15,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)cc1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.586071683,0.31134355,2,,19/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-2,PET-UNK-ac320b15,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)cc1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.586071683,0.31016344,2,,19/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-3,PET-UNK-ac320b15,O=C(N[C@@H](C(=O)Nc1cccnc1)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.49960066,0.2850167,1,,19/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-4,PET-UNK-ac320b15,O=C(N[C@H](C(=O)Nc1cccnc1)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.49960066,0.2850167,1,,19/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-5,PET-UNK-ac320b15,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@H]1CC[C@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,19/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-6,PET-UNK-ac320b15,O=C(Nc1cncc2ccccc12)[C@@H](NC(=O)[C@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,20/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-7,PET-UNK-ac320b15,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,20/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-8,PET-UNK-ac320b15,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,20/05/2021,,,-1,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-9,PET-UNK-ac320b15,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,20/05/2021,,16/09/2021,8,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ac320b15-10,PET-UNK-ac320b15,O=C(Nc1cncc2ccccc12)[C@@H](NC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,"The observation of an EC50 (0. 09 μM) for MAT-POS-a13804f0-4 that is significantly less than the IC50 values observed in the fluorescence (0. 56 μM) and RapidFire (1. 3 μM) assays suggests that it may be beneficial to treat the compound as if it was a hit from a phenotypic screen. This means not assuming that the enzyme inhibition SAR will necessarily transfer to the cell-based assay. The designs have been submitted pairs (alternative configurations of phenylglycine configuration [1] Designs 1/2: Replace P2 3-chlorophenyl with 4-clorophenyl [2] Designs 3/4: replace P1 isoquinoline with pyridine [3] Designs 5/6 | 7/8 | 9/10: permute configurations of tetrahydrofuran linker Given uncertainties in binding mode and the configuration of the 3-chorophenylglycine chiral center, a PDB file has not been uploaded with this submission. I'm assuming that synthesis would be carried out using racemic phenylglycines although I have submitted separate designs for each phenylglycine enantiomer",,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,20/05/2021,,16/09/2021,8,6,FALSE,620,10,990,154,154,DOCKING,20.48075949,14.29019367,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-1,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnc(C)c3c2COC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.725649816,0.4461955,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-2,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3nccnc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.480121483,0.32878754,2,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-3,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnc(N)c3ncsc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.70235834,0.4394282,4,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-4,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCNC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.70355131,0.47253886,4,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-5,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCOC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.683990471,0.44635803,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-6,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnnc3cccnc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.478363945,0.4634331,4,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-7,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCN(C)C3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.637440508,0.44887403,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-8,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3cccn23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.654660076,0.36050612,2,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-9,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2[nH]nc3ccsc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.750612129,0.41192037,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-10,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn3cc(N)ccc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.577000128,0.41907275,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-11,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)NC2=CS(=O)(=O)c3cc(C)ccc32)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.814982805,0.4290001,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-12,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2CS(=O)(=O)CC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.820313147,0.47481668,4,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-13,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3oc(CN)cc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.659029632,0.40218732,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-14,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2CC[C@H]3N)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.926304033,0.46951225,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-15,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn3cccc(CN)c23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.634392469,0.4011629,4,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-16,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn3cccc(Cl)c23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.541076843,0.3907091,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-17,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnc3ccc(F)cn23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.562341916,0.32994002,2,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-18,MAR-UCB-fd2e172f,CN[C@@H]1CCc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.92426668,0.47258654,3,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-19,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn(C)c2C(F)F)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.68974026,0.32829136,2,,20/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-20,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3cncnc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.553293791,0.37908062,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-21,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc(C3CC3)c2Cl)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.563115911,0.35945955,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-22,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2COC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.700258153,0.36100894,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-23,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn3ccsc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.770831527,0.36019403,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-24,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,"Bioisosteric replacements for the isoquinoline. The submission consists of 5 designs based on the methoxychromane scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also PET-UNK-b1ef24dc submission notes). The P1 heterocycles in the first 4 designs would all be expected (on the basis of reduced electron density in the non-pyridine ring) to have better metabolic stability than isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 5 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the metabolic stability rationale is weaker Design 5 is the S-enantiomer of MAR-UCB-fd2e172f-24 and this is indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.499077384,0.36349756,2,,21/05/2021,,,-1,6,FALSE,120,45,2689,1123,,MANUAL_POSSIBLY,410.0213315,72.46943076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-25,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3ccoc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.566733153,0.36217517,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-26,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2CCS(=O)(=O)C3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.803434861,0.36135384,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-27,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2CC[C@@H]3O)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.913318586,0.41343713,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-28,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3sc(CN)cc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.639779882,0.39970967,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-29,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2CCN3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.668044692,0.37475786,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-30,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2CN(C)CC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.582408254,0.36201024,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-31,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.507969692,0.3314361,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-32,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn3cc(C)ccc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.484313226,0.36201805,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-33,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2[nH]nc3c2CCCCC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.712759022,0.35547256,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-34,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncn3cccc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.552794692,0.39730847,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-35,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3c2C[C@@H](N)C3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.961694054,0.44530666,4,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-36,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncn3nccc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.639854307,0.63758355,,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-37,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2[nH]nc3c2CCCC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.745635076,0.36342794,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-38,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn3c2CSCC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.863540846,0.3637762,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-39,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2[nH]nc3c2[C@H](C)CC3)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.126499301,0.39234504,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-40,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cnn3cccc(F)c23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.551506365,0.34499004,2,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-41,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,"Bioisosteric replacements for the isoquinoline. The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.535625461,0.3612892,2,,21/05/2021,,,-1,6,FALSE,120,45,3689,1540,,MANUAL_POSSIBLY,571.454,93.58264733,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-42,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)NC2=CS(=O)(=O)c3cc(N)ccc32)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.894165053,0.5494853,5,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UCB-fd2e172f-43,MAR-UCB-fd2e172f,CO[C@@]1(C(=O)Nc2cncc3sc(C(N)=O)cc23)CCOc2ccc(Cl)cc21,,Mark Calmiano,TRUE,FALSE,FALSE,FALSE,FALSE,Bioisosteric replacements for the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.58423973,0.36911583,3,,21/05/2021,,,-1,6,FALSE,120,45,49,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-d8472c4f-1,MAT-POS-d8472c4f,O=C1N(c2cncc3ccccc23)CCC1(O)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Isolated intermediates / side products from synthesis at Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.00126029,0,0,,21/05/2021,,26/05/2021,6,6,FALSE,862,3,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-d8472c4f-2,MAT-POS-d8472c4f,COC(=O)[C@H]1CC[C@@H](CNC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Isolated intermediates / side products from synthesis at Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.533061697,0,0,,22/05/2021,,26/05/2021,6,6,FALSE,862,3,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-d8472c4f-4,MAT-POS-d8472c4f,O=C(Nc1cncc2ccccc12)c1ccnc2cc(Cl)c(Cl)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Isolated intermediates / side products from synthesis at Enamine,,,,,,,,,,FALSE,FALSE,2.196289698,0,0,,22/05/2021,,02/06/2021,7,6,FALSE,862,3,66,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d2def222-1,EDJ-MED-d2def222,CO[C@@]1(C(=O)Nc2cncc3nnc(C)n23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacements, route to 1,2,3a,6-Tetraazaindene by prof peter Rutledge U of Sydney, Shared by Mat Todd, UCL",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.723765617,0.39445966,3,,22/05/2021,,,-1,6,FALSE,770,2,121,20,20,MANUAL_POSSIBLY,43.97666667,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d2def222-2,EDJ-MED-d2def222,CO[C@@]1(C(=O)Nc2cncc3nncn23)CCOc2ccc(Cl)cc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacements, route to 1,2,3a,6-Tetraazaindene by prof peter Rutledge U of Sydney, Shared by Mat Todd, UCL",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.748844692,0.32884803,2,,22/05/2021,,,-1,6,FALSE,770,2,121,20,20,MANUAL_POSSIBLY,43.97666667,19.37116667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SUL-UNI-1ed2f1ed-1,SUL-UNI-1ed2f1ed,C1CCC2(CC1)CCCCC2,,sul University of Maryland,FALSE,FALSE,FALSE,FALSE,FALSE,Test design.,,,,,,,,,,FALSE,FALSE,2.412220898,0.0851187,0,,22/05/2021,,,-1,6,FALSE,1,1,14,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-1c3944e2-1,DAN-MCD-1c3944e2,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound is one example in a series of compounds that my group synthesized,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.62390073,0.28025013,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,200,31,31,MANUAL,15.19333333,11.37385417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-34fd4f29-1,DAN-MCD-34fd4f29,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.659192451,0.28018588,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-881986d8-1,DAN-MCD-881986d8,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.774990215,0.28002894,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-1a622181-1,DAN-MCD-1a622181,O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.937969681,0.28080213,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-9950a804-1,DAN-MCD-9950a804,O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.937969681,0.2807499,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-8aee1169-1,DAN-MCD-8aee1169,O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.097592991,0.2793095,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-52f1549c-1,DAN-MCD-52f1549c,O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.097592991,0.2798476,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-9b81d1fa-1,DAN-MCD-9b81d1fa,O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.91580526,0.28021967,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-0fb4364c-1,DAN-MCD-0fb4364c,O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.078440976,0.28091174,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-5390ac8b-1,DAN-MCD-5390ac8b,O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)C1CCSC1,,Dana Ferraris,FALSE,FALSE,FALSE,FALSE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.499371736,0.35516664,2,,22/05/2021,,,-1,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-b3a5626f-1,DAN-MCD-b3a5626f,O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.91580526,0.2797014,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-68a9aade-1,DAN-MCD-68a9aade,O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,"Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this. Our labs synthesized a series of compounds that link the chloroacetamide series with the aminopyridine series, this is just one example of that",,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.885044822,0.2809504,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,2,599,246,246,MANUAL_POSSIBLY,90.03178138,30.78272024,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-e5161b06-1,DAN-MCD-e5161b06,O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.885044822,0.28070188,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-7eba3d41-1,DAN-MCD-7eba3d41,O=C(NC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.093283689,0.27997404,2,,22/05/2021,,,-1,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-f396e45b-1,DAN-MCD-f396e45b,O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.015749032,0.28003988,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-9cdc9f7f-1,DAN-MCD-9cdc9f7f,O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,Dana Ferraris,FALSE,TRUE,TRUE,TRUE,FALSE,Our group is trying to link the chloroacetamide fragments with moieties in the aminopyridine series (adjacent pocket). This compound exemplifies this,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.015749032,0.28003988,2,,22/05/2021,,16/09/2021,8,6,FALSE,19,1,151,21,21,MANUAL,13.90393939,11.72310606,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-MRT-8c78ee15-1,VLA-MRT-8c78ee15,O=C1NC2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Try to improve potency for spirocyclic design by exploring P4 subpocket The first design is two step synthesis on Manifold,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.7464824,0.2588184,2,,22/05/2021,,,-1,6,FALSE,146,4,122,20,20,MANUAL_POSSIBLY,13.25,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-MRT-8c78ee15-2,VLA-MRT-8c78ee15,O=C1N[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Try to improve potency for spirocyclic design by exploring P4 subpocket The first design is two step synthesis on Manifold,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.7464824,0.2588184,2,,22/05/2021,,,-1,6,FALSE,146,4,122,20,20,MANUAL_POSSIBLY,13.25,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-MRT-8c78ee15-3,VLA-MRT-8c78ee15,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Try to improve potency for spirocyclic design by exploring P4 subpocket The first design is two step synthesis on Manifold,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.807296202,0.31618196,3,,22/05/2021,,,-1,6,FALSE,146,4,122,20,20,MANUAL_POSSIBLY,13.25,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-MRT-8c78ee15-4,VLA-MRT-8c78ee15,NC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Try to improve potency for spirocyclic design by exploring P4 subpocket The first design is two step synthesis on Manifold,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.811940615,0.32402307,3,,23/05/2021,,,-1,6,FALSE,146,4,122,20,20,MANUAL_POSSIBLY,13.25,11.734,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-MRT-a639d434-1,VLA-MRT-a639d434,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improving potency of spirocycles based on MAT-POS-4223bc15-23. Enantiomers of the previous submission (VLA-MRT-8c78ee15). I think these are the more active steroisomers I think the stereochemistry is incorrectly labelled for VLA-UNK-cf7facf1-1 / VLA-UCB-34f3ed0c-11 enantiomer pair,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.807296202,0.31618196,3,,23/05/2021,,,-1,6,FALSE,146,3,281,33,33,MANUAL_POSSIBLY,11.01166667,13.77183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-MRT-a639d434-2,VLA-MRT-a639d434,NC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improving potency of spirocycles based on MAT-POS-4223bc15-23. Enantiomers of the previous submission (VLA-MRT-8c78ee15). I think these are the more active steroisomers I think the stereochemistry is incorrectly labelled for VLA-UNK-cf7facf1-1 / VLA-UCB-34f3ed0c-11 enantiomer pair,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.811940615,0.32402307,3,,23/05/2021,,,-1,6,FALSE,146,3,281,33,33,MANUAL_POSSIBLY,11.01166667,13.77183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-MRT-a639d434-3,VLA-MRT-a639d434,O=C1N[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,Vladas Oleinikovas,FALSE,FALSE,FALSE,FALSE,FALSE,Improving potency of spirocycles based on MAT-POS-4223bc15-23. Enantiomers of the previous submission (VLA-MRT-8c78ee15). I think these are the more active steroisomers I think the stereochemistry is incorrectly labelled for VLA-UNK-cf7facf1-1 / VLA-UCB-34f3ed0c-11 enantiomer pair,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.7464824,0.2588184,2,,23/05/2021,,,-1,6,FALSE,146,3,281,33,33,MANUAL_POSSIBLY,11.01166667,13.77183333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0df12184-1,PET-UNK-0df12184,CO[C@@]1(C(=O)Nc2cncc3sncc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 5 designs based on the methoxychromane scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also PET-UNK-b1ef24dc submission notes). The P1 heterocycles in the first 4 designs would all be expected (on the basis of reduced electron density in the non-pyridine ring) to have better metabolic stability than isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 5 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the metabolic stability rationale is weaker Design 5 is the S-enantiomer of MAR-UCB-fd2e172f-24 and this is indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.777913922,0.5280001,,,23/05/2021,,,-1,6,FALSE,620,4,1292,182,182,MANUAL_POSSIBLY,18.9340264,13.3577033,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0df12184-2,PET-UNK-0df12184,CO[C@@]1(C(=O)Nc2cncc3oncc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 5 designs based on the methoxychromane scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also PET-UNK-b1ef24dc submission notes). The P1 heterocycles in the first 4 designs would all be expected (on the basis of reduced electron density in the non-pyridine ring) to have better metabolic stability than isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 5 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the metabolic stability rationale is weaker Design 5 is the S-enantiomer of MAR-UCB-fd2e172f-24 and this is indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.738865846,0.4931747,4,,23/05/2021,,,-1,6,FALSE,620,4,1292,182,182,MANUAL_POSSIBLY,18.9340264,13.3577033,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0df12184-3,PET-UNK-0df12184,CO[C@@]1(C(=O)Nc2cncc3cnsc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 5 designs based on the methoxychromane scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also PET-UNK-b1ef24dc submission notes). The P1 heterocycles in the first 4 designs would all be expected (on the basis of reduced electron density in the non-pyridine ring) to have better metabolic stability than isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 5 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the metabolic stability rationale is weaker Design 5 is the S-enantiomer of MAR-UCB-fd2e172f-24 and this is indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.804410076,0.5428518,,,23/05/2021,,,-1,6,FALSE,620,4,1292,182,182,MANUAL_POSSIBLY,18.9340264,13.3577033,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0df12184-4,PET-UNK-0df12184,CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 5 designs based on the methoxychromane scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also PET-UNK-b1ef24dc submission notes). The P1 heterocycles in the first 4 designs would all be expected (on the basis of reduced electron density in the non-pyridine ring) to have better metabolic stability than isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 5 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the metabolic stability rationale is weaker Design 5 is the S-enantiomer of MAR-UCB-fd2e172f-24 and this is indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.747015846,0.49189812,4,,23/05/2021,,,-1,6,FALSE,620,4,1292,182,182,MANUAL_POSSIBLY,18.9340264,13.3577033,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-1,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555111831,0.7930069,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-2,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3sncc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.870484232,0.8455923,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-3,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3oncc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.83577483,0.8353,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-4,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cnsc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.894036369,0.8554644,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-5,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cnoc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.843019274,0.8609751,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-6,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3sccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.622629531,0.6893055,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-7,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.659935555,0.7665211,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-8,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3sncc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.954129673,0.83013666,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-9,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3oncc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.921438259,0.80319214,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-10,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cnsc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.976312499,0.83977014,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-11,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cnoc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.928261515,0.8138802,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-12,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3sccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.720685129,0.6702586,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-13,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.503129851,0.75226885,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-14,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3sncc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.827430771,0.7561912,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-15,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3oncc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.791842651,0.7616272,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-16,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cnsc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.851579165,0.8258927,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-17,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3cnoc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.799270499,0.8298323,,,23/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c65ea24c-18,PET-UNK-c65ea24c,CO[C@@]1(C(=O)Nc2cncc3sccc23)CN(C(C)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 18 designs based on the methoxytetrahydroisoquinoline scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions). There are 6 P1 heterocycles and these are combined with 3 substituents on the tetrahydroisoquinoline N. The first 5 P1 heterocycles in the sequence would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). The 6th P1 heterocycle in the sequence would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with PET-UNK-29afea89-2 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-20] Designs 1-18",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.573301268,0.69559103,,,24/05/2021,,,-1,6,FALSE,620,18,1363,189,189,MANUAL_POSSIBLY,22.39973077,13.74668692,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ab76d8f6-1,PET-UNK-ab76d8f6,CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 6 designs based on the methoxy cyclic sulfone scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions. The P1 heterocycles of Designs 1-5 would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would actually be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 6 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with (the more active enantiomer of) MIC-UNK-ea4eb352-1 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.639188093,0.4802794,5,,24/05/2021,,,-1,6,FALSE,620,6,1250,174,174,MANUAL_POSSIBLY,21.0272228,13.81422062,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ab76d8f6-2,PET-UNK-ab76d8f6,CO[C@@]1(C(=O)Nc2cncc3sncc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 6 designs based on the methoxy cyclic sulfone scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions. The P1 heterocycles of Designs 1-5 would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would actually be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 6 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with (the more active enantiomer of) MIC-UNK-ea4eb352-1 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.998230045,0.5310923,,,24/05/2021,,,-1,6,FALSE,620,6,1250,174,174,MANUAL_POSSIBLY,21.0272228,13.81422062,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ab76d8f6-3,PET-UNK-ab76d8f6,CO[C@@]1(C(=O)Nc2cncc3oncc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 6 designs based on the methoxy cyclic sulfone scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions. The P1 heterocycles of Designs 1-5 would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would actually be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 6 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with (the more active enantiomer of) MIC-UNK-ea4eb352-1 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.96123713,0.51955223,5,,24/05/2021,,,-1,6,FALSE,620,6,1250,174,174,MANUAL_POSSIBLY,21.0272228,13.81422062,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ab76d8f6-4,PET-UNK-ab76d8f6,CO[C@@]1(C(=O)Nc2cncc3cnsc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 6 designs based on the methoxy cyclic sulfone scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions. The P1 heterocycles of Designs 1-5 would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would actually be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 6 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with (the more active enantiomer of) MIC-UNK-ea4eb352-1 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.023331664,0.5670286,,,24/05/2021,,,-1,6,FALSE,620,6,1250,174,174,MANUAL_POSSIBLY,21.0272228,13.81422062,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ab76d8f6-5,PET-UNK-ab76d8f6,CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 6 designs based on the methoxy cyclic sulfone scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions. The P1 heterocycles of Designs 1-5 would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would actually be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 6 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with (the more active enantiomer of) MIC-UNK-ea4eb352-1 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.968958183,0.5338112,5,,24/05/2021,,,-1,6,FALSE,620,6,1250,174,174,MANUAL_POSSIBLY,21.0272228,13.81422062,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ab76d8f6-6,PET-UNK-ab76d8f6,CO[C@@]1(C(=O)Nc2cncc3sccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The submission consists of 6 designs based on the methoxy cyclic sulfone scaffold that are intended to address potential metabolism of the P1 isoquinoline (see also notes for PET-UNK-b1ef24dc and PET-UNK-6314f867 submissions. The P1 heterocycles of Designs 1-5 would all be expected (on the basis of reduced electron density in the non-pyridine ring) to improve metabolic stability relative to isoquinoline. However, the effects on potency from substitution of these for isoquinoline are unknown (my recommendation would actually be to first synthesize these as the corresponding 3-chlorophenylacetamides which are included as inspirations for the submission). Design 6 would be expected (based on the JIN-POS-6dc588a4-22/ADA-UCB-6c2cb422-1 matched molecular pair) to be equipotent with (the more active enantiomer of) MIC-UNK-ea4eb352-1 although the rationale for improved metabolic stability is weaker Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.734069114,0.4485807,3,,24/05/2021,,,-1,6,FALSE,620,6,1250,174,174,MANUAL_POSSIBLY,21.0272228,13.81422062,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-1,MAT-POS-a3f7f96a,O=C(Nc1cncc2ccccc12)C12CCC(O1)c1cc(Cl)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.278767419,0,0,,24/05/2021,,18/05/2021,6,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-2,MAT-POS-a3f7f96a,Cc1ccnc(O)c1NC(=O)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.017288463,0.12483688,0,,24/05/2021,,18/05/2021,6,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-3,MAT-POS-a3f7f96a,COC(=O)c1cc(/C=c2\s/c(=C(/C#N)C(=O)NC(C)C)n(-c3ccc(OC)c(F)c3)c2=O)oc1C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,,FALSE,FALSE,2.958106613,0,0,,24/05/2021,,,-1,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-4,MAT-POS-a3f7f96a,CC(C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1)n1cnc(C#N)n1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,,FALSE,FALSE,3.394556466,0,0,,24/05/2021,,18/05/2021,6,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-5,MAT-POS-a3f7f96a,COC(=O)c1cc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(C(F)(F)F)c3)c2=O)oc1C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,,FALSE,FALSE,3.004241848,0.4141434,4,,24/05/2021,,,-1,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-6,MAT-POS-a3f7f96a,CC1(n2cc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)CCS(=O)(=O)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,,FALSE,FALSE,4.144545946,0,0,,24/05/2021,,18/05/2021,6,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-7,MAT-POS-a3f7f96a,O=C(Nc1cncc2ccccc12)C1(CNCc2cnn(C3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,,FALSE,FALSE,3.969704649,0,0,,24/05/2021,,18/05/2021,6,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-8,MAT-POS-a3f7f96a,O=C1COc2ncc(CNCC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cc2N1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.679612427,0.23771468,2,,24/05/2021,,18/05/2021,6,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a3f7f96a-9,MAT-POS-a3f7f96a,COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OCC(N)=O,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds or stereochemical forms in latest shipment.,,,,,,,,,,FALSE,FALSE,3.37610253,0,0,,24/05/2021,,18/05/2021,6,6,FALSE,862,9,79,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7f7e354d-1,PET-UNK-7f7e354d,O=C(Nc1cncc2sccc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolic liability of the P1 isoquinoline. Designs 1-6 link the 6-azabenzothiophene P1 substituent of JIN-POS-6dc588a4-22 to different scaffolds (as discussed in the PET-UNK-0df12184 submission notes, I think that it would be a good idea to compare this heterocycle with isoquinoline from the perspective of metabolic stability). My recommendation to the design team would be to synthesize the design(s) corresponding to the scaffold(s) currently being used to assess isoquinoline replacements. I have also included Design 7 with 6-azabenzofuran at P1 (see MAR-UCB-fd2e172f-41) so that the substituent can be assessed for potency relative to isoquinoline in case this is of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for JIN-POS-6dc588a4-22 [4-10] Binding modes predicted for designs 1-7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.036861214,0.20914744,1,,24/05/2021,,,-1,6,FALSE,620,7,1230,181,181,MANUAL,17.39373134,13.54660746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7f7e354d-2,PET-UNK-7f7e354d,O=C(Nc1cncc2sccc12)[C@@H]1CCNc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolic liability of the P1 isoquinoline. Designs 1-6 link the 6-azabenzothiophene P1 substituent of JIN-POS-6dc588a4-22 to different scaffolds (as discussed in the PET-UNK-0df12184 submission notes, I think that it would be a good idea to compare this heterocycle with isoquinoline from the perspective of metabolic stability). My recommendation to the design team would be to synthesize the design(s) corresponding to the scaffold(s) currently being used to assess isoquinoline replacements. I have also included Design 7 with 6-azabenzofuran at P1 (see MAR-UCB-fd2e172f-41) so that the substituent can be assessed for potency relative to isoquinoline in case this is of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for JIN-POS-6dc588a4-22 [4-10] Binding modes predicted for designs 1-7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.193043762,0.25864244,1,,24/05/2021,,,-1,6,FALSE,620,7,1230,181,181,MANUAL,17.39373134,13.54660746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7f7e354d-3,PET-UNK-7f7e354d,O=C(Nc1cncc2sccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolic liability of the P1 isoquinoline. Designs 1-6 link the 6-azabenzothiophene P1 substituent of JIN-POS-6dc588a4-22 to different scaffolds (as discussed in the PET-UNK-0df12184 submission notes, I think that it would be a good idea to compare this heterocycle with isoquinoline from the perspective of metabolic stability). My recommendation to the design team would be to synthesize the design(s) corresponding to the scaffold(s) currently being used to assess isoquinoline replacements. I have also included Design 7 with 6-azabenzofuran at P1 (see MAR-UCB-fd2e172f-41) so that the substituent can be assessed for potency relative to isoquinoline in case this is of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for JIN-POS-6dc588a4-22 [4-10] Binding modes predicted for designs 1-7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.378109237,0.35297912,2,,24/05/2021,,,-1,6,FALSE,620,7,1230,181,181,MANUAL,17.39373134,13.54660746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7f7e354d-4,PET-UNK-7f7e354d,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolic liability of the P1 isoquinoline. Designs 1-6 link the 6-azabenzothiophene P1 substituent of JIN-POS-6dc588a4-22 to different scaffolds (as discussed in the PET-UNK-0df12184 submission notes, I think that it would be a good idea to compare this heterocycle with isoquinoline from the perspective of metabolic stability). My recommendation to the design team would be to synthesize the design(s) corresponding to the scaffold(s) currently being used to assess isoquinoline replacements. I have also included Design 7 with 6-azabenzofuran at P1 (see MAR-UCB-fd2e172f-41) so that the substituent can be assessed for potency relative to isoquinoline in case this is of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for JIN-POS-6dc588a4-22 [4-10] Binding modes predicted for designs 1-7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.283323972,0.28958586,2,,24/05/2021,,,-1,6,FALSE,620,7,1230,181,181,MANUAL,17.39373134,13.54660746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7f7e354d-5,PET-UNK-7f7e354d,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolic liability of the P1 isoquinoline. Designs 1-6 link the 6-azabenzothiophene P1 substituent of JIN-POS-6dc588a4-22 to different scaffolds (as discussed in the PET-UNK-0df12184 submission notes, I think that it would be a good idea to compare this heterocycle with isoquinoline from the perspective of metabolic stability). My recommendation to the design team would be to synthesize the design(s) corresponding to the scaffold(s) currently being used to assess isoquinoline replacements. I have also included Design 7 with 6-azabenzofuran at P1 (see MAR-UCB-fd2e172f-41) so that the substituent can be assessed for potency relative to isoquinoline in case this is of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for JIN-POS-6dc588a4-22 [4-10] Binding modes predicted for designs 1-7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.388692779,0.289734,2,,24/05/2021,,,-1,6,FALSE,620,7,1230,181,181,MANUAL,17.39373134,13.54660746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7f7e354d-6,PET-UNK-7f7e354d,CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolic liability of the P1 isoquinoline. Designs 1-6 link the 6-azabenzothiophene P1 substituent of JIN-POS-6dc588a4-22 to different scaffolds (as discussed in the PET-UNK-0df12184 submission notes, I think that it would be a good idea to compare this heterocycle with isoquinoline from the perspective of metabolic stability). My recommendation to the design team would be to synthesize the design(s) corresponding to the scaffold(s) currently being used to assess isoquinoline replacements. I have also included Design 7 with 6-azabenzofuran at P1 (see MAR-UCB-fd2e172f-41) so that the substituent can be assessed for potency relative to isoquinoline in case this is of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for JIN-POS-6dc588a4-22 [4-10] Binding modes predicted for designs 1-7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.190404286,0.26118177,1,,24/05/2021,,,-1,6,FALSE,620,7,1230,181,181,MANUAL,17.39373134,13.54660746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7f7e354d-7,PET-UNK-7f7e354d,O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolic liability of the P1 isoquinoline. Designs 1-6 link the 6-azabenzothiophene P1 substituent of JIN-POS-6dc588a4-22 to different scaffolds (as discussed in the PET-UNK-0df12184 submission notes, I think that it would be a good idea to compare this heterocycle with isoquinoline from the perspective of metabolic stability). My recommendation to the design team would be to synthesize the design(s) corresponding to the scaffold(s) currently being used to assess isoquinoline replacements. I have also included Design 7 with 6-azabenzofuran at P1 (see MAR-UCB-fd2e172f-41) so that the substituent can be assessed for potency relative to isoquinoline in case this is of interest to the design team Protein-ligand complexes (X11612 A chain) were energy minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The X11612 A chain was used for modelling. The PDB file associated with this submission contains the following: [1] X11612 A chain [2] X11612 A chain crystallographic ligand (MAT-POS-b3e365b9-1) [3] Binding mode predicted for JIN-POS-6dc588a4-22 [4-10] Binding modes predicted for designs 1-7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.256340729,0.1734402,1,,24/05/2021,,,-1,6,FALSE,620,7,1230,181,181,MANUAL,17.39373134,13.54660746,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-CAM-4c532489-1,ROB-CAM-4c532489,CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(CN)c23)C1,,Robert Glen,TRUE,FALSE,FALSE,FALSE,FALSE,Adding CNH2 on isoquinoline to attempt to pick up ASN142.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.319084796,0.38729966,4,,24/05/2021,,,-1,6,FALSE,20,1,59,10,10,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-f1807566-1,ALP-POS-f1807566,O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Expanding on MIC-UNK-91acba05-1, making changes that improves metabolic stability and potency. Analogs of already made compounds but without the sulfone on the isoquinoline",1.73,5.761953897,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.084625284,0.28811362,2,25/05/2021,25/05/2021,06/07/2021,05/08/2021,7,6,FALSE,893,4,355,148,148,MANUAL_POSSIBLY,50.86444444,25.03376111,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-f1807566-2,ALP-POS-f1807566,COc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Expanding on MIC-UNK-91acba05-1, making changes that improves metabolic stability and potency",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.992732929,0.27570844,2,,25/05/2021,,,-1,6,FALSE,893,4,95,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-f1807566-3,ALP-POS-f1807566,COC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Expanding on MIC-UNK-91acba05-1, making changes that improves metabolic stability and potency",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.299216645,0.49386722,4,,25/05/2021,,,-1,6,FALSE,893,4,95,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-06e5f114-1,MIC-UNK-06e5f114,CS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I wonder if it is possible to occupy P4 pocket without using substituent meta- to chlorine, which seems to cause considerable bending of molecule. Sulfone/sulfonamide on the far end could interact with Gln192 via hydrogen bond, much like LON-WEI-9739a092-9 does.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.324763795,0.19320974,2,,25/05/2021,,,-1,6,FALSE,287,4,264,41,41,MANUAL_POSSIBLY,9.252222222,11.39827778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-06e5f114-2,MIC-UNK-06e5f114,CS(=O)(=O)c1cccc(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I wonder if it is possible to occupy P4 pocket without using substituent meta- to chlorine, which seems to cause considerable bending of molecule. Sulfone/sulfonamide on the far end could interact with Gln192 via hydrogen bond, much like LON-WEI-9739a092-9 does.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.363644973,0.2454875,2,,25/05/2021,,,-1,6,FALSE,287,4,264,41,41,MANUAL_POSSIBLY,9.252222222,11.39827778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-06e5f114-3,MIC-UNK-06e5f114,CS(=O)(=O)N1CCCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I wonder if it is possible to occupy P4 pocket without using substituent meta- to chlorine, which seems to cause considerable bending of molecule. Sulfone/sulfonamide on the far end could interact with Gln192 via hydrogen bond, much like LON-WEI-9739a092-9 does.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.956054427,0.26563293,2,,25/05/2021,,,-1,6,FALSE,287,4,264,41,41,MANUAL_POSSIBLY,9.252222222,11.39827778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-06e5f114-4,MIC-UNK-06e5f114,CS(=O)(=O)N1CCC(NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"I wonder if it is possible to occupy P4 pocket without using substituent meta- to chlorine, which seems to cause considerable bending of molecule. Sulfone/sulfonamide on the far end could interact with Gln192 via hydrogen bond, much like LON-WEI-9739a092-9 does.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.947248752,0.26481837,2,,25/05/2021,,,-1,6,FALSE,287,4,264,41,41,MANUAL_POSSIBLY,9.252222222,11.39827778,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ce467fd5-1,EDJ-MED-ce467fd5,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Combine stability gain from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 with potency of MAT-POS-4223bc15-23. Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",0.33,6.48148606,,,,,,,Ugi,FALSE,FALSE,3.245464196,0,0,25/05/2021,25/05/2021,29/05/2021,29/06/2021,7,6,FALSE,770,5,1183,495,495,MANUAL_POSSIBLY,170.9894783,41.07541304,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ce467fd5-2,EDJ-MED-ce467fd5,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)c(F)cc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Combine stability gain from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 with potency of MAT-POS-4223bc15-23.,,,,,,,,,Ugi,FALSE,FALSE,3.379319057,0.40721273,3,,25/05/2021,,,-1,6,FALSE,770,5,108,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ce467fd5-3,EDJ-MED-ce467fd5,CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Combine stability gain from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 with potency of MAT-POS-4223bc15-23.,,,,,,,,,Ugi,FALSE,FALSE,3.583513327,0.9285282,,,25/05/2021,,,-1,6,FALSE,770,5,108,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ce467fd5-4,EDJ-MED-ce467fd5,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(F)cc(F)c2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Combine stability gain from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 with potency of MAT-POS-4223bc15-23.,,,,,,,,,Ugi,FALSE,FALSE,3.414124826,0.47481024,5,,25/05/2021,,,-1,6,FALSE,770,5,108,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-11faade0-1,BEN-DND-11faade0,O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccccc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,"Not that crazy, based on recent cassette data?.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.154646615,0.16068049,1,,25/05/2021,,,-1,6,FALSE,270,1,49,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-1,MAT-POS-8293a91a,Cc1cc(O)ncc1NC(=O)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.040663897,0.15897797,1,,25/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-2,MAT-POS-8293a91a,O=C(Nc1cncc2ccccc12)C(NC(=O)[C@H]1CC[C@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,25/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-3,MAT-POS-8293a91a,O=C(Nc1cncc2ccc(C(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.977573128,0.15789619,1,,26/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-4,MAT-POS-8293a91a,CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.978719058,0.23321275,2,,26/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-5,MAT-POS-8293a91a,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.978719058,0.23321275,2,,26/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-6,MAT-POS-8293a91a,O=C(Nc1cncc2ccccc12)C(NC(=O)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,26/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-7,MAT-POS-8293a91a,O=C(Nc1cncc2ccccc12)C(NC(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)O1)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,,,,,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,26/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8293a91a-8,MAT-POS-8293a91a,O=C1N(c2cncc3ccc(F)cc23)CCC12COc1ccc(Cl)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,FALSE,TRUE,Compounds / enantiomers from latest Enamine shipment that had not been previously registered,,,,P1507,P1507,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.661556862,0.31688598,3,,26/05/2021,,26/05/2021,6,6,FALSE,862,8,94,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c292668a-1,EDJ-MED-c292668a,O=C1CN(C(=O)Cc2cccc(Cl)c2)Cc2ccccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Tetralone replacements for isoquinoline from Robert Glen.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.043352851,0,0,27/05/2021,27/05/2021,29/05/2021,07/07/2021,7,6,FALSE,770,3,59,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c292668a-2,EDJ-MED-c292668a,O=C1CN(C(=O)C2CNC(=O)C3C=CC(Cl)=CC32)Cc2ccccc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Tetralone replacements for isoquinoline from Robert Glen.,,,,,,,,,,FALSE,FALSE,4.05568208,0.3635105,2,,27/05/2021,,,-1,6,FALSE,770,3,59,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c292668a-3,EDJ-MED-c292668a,O=C1CN(C(=O)C2COCC3C=CC(Cl)=CC32)Cc2ccccc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Tetralone replacements for isoquinoline from Robert Glen.,,,,,,,,,,FALSE,FALSE,4.006675066,0.8215665,,,27/05/2021,,,-1,6,FALSE,770,3,59,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-96f6b92c-1,EDJ-MED-96f6b92c,O=C1N(c2cncc3ccccc23)CCCC1(O)c1cccc(Cl)c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Additional target like MAT-POS-d8472c4f-1 OMe-->OH.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.988088922,0.2321919,2,,27/05/2021,,,-1,6,FALSE,770,1,53,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-1,EDJ-MED-827e7cb4,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",2.74,5.562249437,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.124381668,0,0,28/05/2021,28/05/2021,29/05/2021,15/06/2021,7,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-2,EDJ-MED-827e7cb4,CNS(=O)(=O)N1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.45669657,0.4328723,5,,28/05/2021,29/05/2021,,-1,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-4,EDJ-MED-827e7cb4,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4c(F)cc(F)cc43)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",3.6,5.443697499,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.290218068,0.4233783,4,28/05/2021,28/05/2021,29/05/2021,15/07/2021,7,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-5,EDJ-MED-827e7cb4,C[C@H]1NC(=O)c2ccc(Cl)cc2[C]1C(=O)Nc1cncc2ccc(S(C)(=O)=O)cc12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.329114082,0.42717174,4,,28/05/2021,,,-1,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-6,EDJ-MED-827e7cb4,CCC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",1.45,5.838631998,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.418091927,0.17839307,1,28/05/2021,28/05/2021,29/05/2021,05/08/2021,7,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-7,EDJ-MED-827e7cb4,O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",5.93,5.226945307,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.174397413,0,0,28/05/2021,28/05/2021,29/05/2021,15/06/2021,7,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-8,EDJ-MED-827e7cb4,COc1ccc2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)n2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.253636303,0.3199194,2,,28/05/2021,,,-1,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-827e7cb4-9,EDJ-MED-827e7cb4,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CCC4)C(=O)c4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Teaching from MIC-UNK-91acba05-1 and ALP-UNI-8d415491-5 is that the S2 isoquinolone and S1 isoquinoline improve metabolic stability, therefore combine and add in groups precedented to increase potency. Difluoro S2 substitution good for cell activity, S2 3-Me to test Castagnoli reaction (see https://pubs. acs. org/doi/abs/10. 1021/cr8002714). Imidazopyridine and OMe imidazopyridine to see if stability is additive and if OMe increases potency of imidazopyridine in line with pKa",,,,,,,,,,FALSE,FALSE,3.770658141,0.43536592,5,,28/05/2021,29/05/2021,,-1,6,FALSE,770,8,480,70,70,MANUAL_POSSIBLY,16.97039216,13.35238431,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-37660950-1,MIC-UNK-37660950,CS(=O)(=O)c1cccc(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,These will be probably easier to make.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.357590964,0.1553786,1,,28/05/2021,,,-1,6,FALSE,287,4,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-37660950-2,MIC-UNK-37660950,CS(=O)(=O)c1ccc(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)cc1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,These will be probably easier to make.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.311296201,0.15404643,1,,28/05/2021,,,-1,6,FALSE,287,4,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-37660950-3,MIC-UNK-37660950,CS(=O)(=O)N1CCCC(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,These will be probably easier to make.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.960270139,0.23075971,2,,28/05/2021,,,-1,6,FALSE,287,4,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-37660950-4,MIC-UNK-37660950,CS(=O)(=O)N1CCC(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,These will be probably easier to make.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.949234382,0.23069303,2,,28/05/2021,,,-1,6,FALSE,287,4,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-1,UNK-UNK-2ede4078,CC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1cc(F)c(Cl)cc1Cl,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.703478722,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-2,UNK-UNK-2ede4078,Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.574838304,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-3,UNK-UNK-2ede4078,O=C1NC2(CCOc3ccccc32)C(=O)N1Cc1nc2ccccc2c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,3.30984408,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-4,UNK-UNK-2ede4078,CC(Oc1nncc2ccccc12)C(=O)Nc1ccc(Cl)cc1Cl,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.623732481,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-5,UNK-UNK-2ede4078,O=C(Nc1ccnc2ccncc12)C1COc2ccc(F)cc2C1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.782892798,0.124144346,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-6,UNK-UNK-2ede4078,O=C(Cc1cccc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.156893377,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-7,UNK-UNK-2ede4078,Cc1cccc(N(Cc2ccccc2)C(=O)Cn2ncc(=O)c3ccccc32)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.172840746,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-8,UNK-UNK-2ede4078,O=C(Cn1nnc2ccccc21)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2,,UNK UNK,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.502371459,0,0,,28/05/2021,,,-1,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-9,UNK-UNK-2ede4078,Cc1ccc(/C=N/Nc2nncc3ccccc23)c(C)c1,,UNK UNK,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.282932397,0,0,,28/05/2021,,,-1,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-10,UNK-UNK-2ede4078,O=C(OC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1)c1n[nH]c(=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.728855346,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-11,UNK-UNK-2ede4078,CC(=O)c1ccc(N2CCN(Cc3c(O)ccc4ccncc34)CC2)cc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.205682767,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-12,UNK-UNK-2ede4078,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c2ccncc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.089138486,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-13,UNK-UNK-2ede4078,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3cnccc23)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.020910608,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-14,UNK-UNK-2ede4078,O=C(Cn1nnn(-c2ccccc2)c1=O)N(Cc1ccccc1)c1ccccc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.120747636,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-15,UNK-UNK-2ede4078,Cc1cccc(N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.056590697,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-16,UNK-UNK-2ede4078,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc2cccnc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.355212798,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-17,UNK-UNK-2ede4078,C/C(=N/Nc1nncc2ccccc12)c1ccc(C#N)cc1,,UNK UNK,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.329979126,0,0,,28/05/2021,,,-1,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-18,UNK-UNK-2ede4078,O=C(Cn1nnc2ccccc21)N1c2ccccc2SCC1c1ccccc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.772698197,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-19,UNK-UNK-2ede4078,Cc1cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)ccc1Cl,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.396265031,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-20,UNK-UNK-2ede4078,O=C(COc1ccc2c(c1)CCC2)Nc1cccc2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.797473541,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-21,UNK-UNK-2ede4078,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(Cl)ccc1N1CCCCC1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.191130622,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-22,UNK-UNK-2ede4078,COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.93795655,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-23,UNK-UNK-2ede4078,O=C(Nc1cccc2cnccc12)c1ccc(Cl)cc1F,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.871842851,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-24,UNK-UNK-2ede4078,O=C(c1cccc2cccnc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.083536006,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-26,UNK-UNK-2ede4078,O=C(Nc1cccc2cccnc12)C1COc2ccc(Cl)cc2C1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.566847303,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-27,UNK-UNK-2ede4078,CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.61372771,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-28,UNK-UNK-2ede4078,O=C(NCCOc1cccc(Cl)c1)c1n[nH]c(=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.006597352,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-29,UNK-UNK-2ede4078,COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3nnc4ccccc43)sc2c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.241197026,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-30,UNK-UNK-2ede4078,O=C(Nc1cccc2cnccc12)c1nc(N2CCCC2)ncc1Cl,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.267000867,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-31,UNK-UNK-2ede4078,O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.959668412,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-32,UNK-UNK-2ede4078,O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.652379769,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-33,UNK-UNK-2ede4078,O=C1Nc2ccc(Cl)cc2C1(O)Cc1n[nH]c(=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,3.053967097,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-34,UNK-UNK-2ede4078,COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.042498641,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-35,UNK-UNK-2ede4078,O=C(Nc1cccc2cnccc12)N1CCCC1c1cccc(Cl)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.548460735,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-36,UNK-UNK-2ede4078,N#Cc1nn(CC(=O)N(Cc2ccco2)c2ccccc2)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.457948747,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-37,UNK-UNK-2ede4078,Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.380915739,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-38,UNK-UNK-2ede4078,C1=C(CNc2cccc3cnccc23)COc2ccccc21,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.400652728,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-39,UNK-UNK-2ede4078,O=C1CC(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)c2ccccc2N1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.924553116,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-40,UNK-UNK-2ede4078,Cc1cccc2c1OCC[C@H]2NS(=O)(=O)c1cccc2cnccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.858565846,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-41,UNK-UNK-2ede4078,Cc1nn(CC(O)c2cc(Cl)ccc2Cl)c(=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.605243565,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-42,UNK-UNK-2ede4078,Cc1cccc(N2CCN(C(=O)c3cc4c([nH]c3=O)CCC4)CC2)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.248212775,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-43,UNK-UNK-2ede4078,N#Cc1ccnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.248409449,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-44,UNK-UNK-2ede4078,O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.593230862,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-45,UNK-UNK-2ede4078,Cc1cccc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.049406881,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-46,UNK-UNK-2ede4078,O=C1NC2(CCOc3ccccc32)C(=O)N1Cc1ccc(Cl)c2cccnc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,3.355466678,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-47,UNK-UNK-2ede4078,COc1cc(Cl)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)cc1C,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,3.628777453,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-48,UNK-UNK-2ede4078,CC(C)(NC(=O)c1nc(S(C)(=O)=O)n2ccccc12)c1ccc(Cl)c(Cl)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.623252832,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-49,UNK-UNK-2ede4078,O=C(Cn1ncn2nccc2c1=O)N(Cc1ccco1)c1ccccc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.588152162,0,0,,28/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-50,UNK-UNK-2ede4078,O=C(Nc1cccc2cnccc12)C1COc2ccccc21,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.604784535,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-51,UNK-UNK-2ede4078,O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.966969144,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-52,UNK-UNK-2ede4078,CC1CC(C(N)=O)c2ccccc2N1Cc1cc(F)cc2cccnc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,3.227733763,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-53,UNK-UNK-2ede4078,CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.985899926,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-54,UNK-UNK-2ede4078,O=C(c1csc(-c2ccco2)n1)N(Cc1ccccn1)c1ccc(F)cc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.355977958,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-55,UNK-UNK-2ede4078,CCN(C(=O)c1ccc2c(c1)nnn2CC)c1cccc2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.202434413,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-56,UNK-UNK-2ede4078,O=C(Nc1cccc2cnccc12)C1CCCc2[nH]ncc21,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.038235186,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-57,UNK-UNK-2ede4078,Cn1nnc2cc(C(=O)N(CC(F)F)c3ccc(F)cc3)ccc21,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.535293194,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-58,UNK-UNK-2ede4078,COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.662575389,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-59,UNK-UNK-2ede4078,CSc1ncc(Cl)c(C(=O)Nc2cccc3ccccc23)n1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.060209071,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-60,UNK-UNK-2ede4078,O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1cccc2cnccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.327820045,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-61,UNK-UNK-2ede4078,O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc2cnccc12,,UNK UNK,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.107058654,0,0,,29/05/2021,,,-1,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-62,UNK-UNK-2ede4078,CCCn1nc(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2c1=O,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.972013654,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-63,UNK-UNK-2ede4078,O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1n[nH]c(=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.312277121,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-64,UNK-UNK-2ede4078,Cc1ccc(N/N=C/c2c3ccccc3cc3ccccc23)cc1Cl,,UNK UNK,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.068094229,0,0,,29/05/2021,,,-1,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-65,UNK-UNK-2ede4078,O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1COc2ccc(Cl)cc2C1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.727696059,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-66,UNK-UNK-2ede4078,COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.274570416,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-67,UNK-UNK-2ede4078,O=C(CCl)N1N=C(c2cccc(F)c2)CC1c1cccs1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.848748999,0.06931472,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-68,UNK-UNK-2ede4078,CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.803062591,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-69,UNK-UNK-2ede4078,Cc1ccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1Cl,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.061440447,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-70,UNK-UNK-2ede4078,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(Cl)c1F,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.117909714,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-71,UNK-UNK-2ede4078,CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc21,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.930564369,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-72,UNK-UNK-2ede4078,Cc1ccc(N(Cc2ccco2)C(=O)Cn2nnc3ccccc3c2=O)cc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.242390451,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-73,UNK-UNK-2ede4078,Cc1nn(C)c2ncc(NC(=O)C3Cc4cc(Cl)ccc4O3)cc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.831355558,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-74,UNK-UNK-2ede4078,CC(=O)c1ccc(N2CCN(C(=O)c3cccc4cccnc34)CC2)c(F)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.08784216,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-75,UNK-UNK-2ede4078,Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.968169518,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-76,UNK-UNK-2ede4078,O=C(c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.914852775,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-78,UNK-UNK-2ede4078,N#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)c([N+](=O)[O-])c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.310049039,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-79,UNK-UNK-2ede4078,Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.130408566,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-80,UNK-UNK-2ede4078,Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.127827643,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-81,UNK-UNK-2ede4078,Cc1csc(N(C(=O)Cn2nnc3ccccc32)c2ccccc2)n1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.31606367,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-82,UNK-UNK-2ede4078,O=C1Nc2ccc(Cl)cc2/C1=C/c1cc2ccccc2nc1N1CCOCC1,,UNK UNK,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.41606777,0,0,,29/05/2021,,,-1,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-83,UNK-UNK-2ede4078,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.124182532,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-84,UNK-UNK-2ede4078,COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.863508153,0.06931472,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-85,UNK-UNK-2ede4078,Cc1cccc(N2CCN(C(=O)c3cccc4cn[nH]c34)CC2)c1C,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.170182005,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-86,UNK-UNK-2ede4078,Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.862801289,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-87,UNK-UNK-2ede4078,CC(C)C(C(=O)Nc1cnc2c(F)cccc2c1)c1cccc(C#N)c1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.834351106,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-88,UNK-UNK-2ede4078,O=C(NCc1c(O)ccc2c1CCCC2)c1n[nH]c(=O)c2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.385979028,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-89,UNK-UNK-2ede4078,CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.262507819,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-90,UNK-UNK-2ede4078,Cc1ccc2c(c1)SCCCN2C(=O)Cc1cncc2ccccc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.439137011,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-91,UNK-UNK-2ede4078,Cc1nc(C(NC(=O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)n[nH]1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,4.146749409,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-92,UNK-UNK-2ede4078,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.123045043,0.05412846,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-93,UNK-UNK-2ede4078,CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.015649107,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-94,UNK-UNK-2ede4078,COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.092633935,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-95,UNK-UNK-2ede4078,OC(CNc1nc(Cl)cc2ccccc12)c1ccc(Cl)cc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.53178467,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-96,UNK-UNK-2ede4078,Cc1cccc(N2CCN(C(=O)c3c[nH]c(=O)c4ccccc34)CC2)c1C,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.096935153,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-97,UNK-UNK-2ede4078,CC1CN(c2ccccc2F)CCN1C(=O)c1c(Cl)cncc1Cl,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.763529675,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-98,UNK-UNK-2ede4078,Cc1ccc(CN2CCC(CN)CC2)cc1Cl,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,1.888494466,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-99,UNK-UNK-2ede4078,Cc1ccc2cccc(C(=O)N3CCN(c4cccc(O)c4)CC3)c2n1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.097552566,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-100,UNK-UNK-2ede4078,COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.541664739,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-101,UNK-UNK-2ede4078,CC1=NC(Cc2ccccc2)C(=O)Nc2c1ccc1ccccc21,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.843657633,0.12651011,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-102,UNK-UNK-2ede4078,CCCOc1cccc2c(N3CCC4(C3)C(=O)Nc3ccccc34)ccnc12,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,3.424304493,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-103,UNK-UNK-2ede4078,COC(=O)c1cc(/C=c2\s/c(=C(/C#N)C(=O)NC(C)C)n(-c3ccc(OC)nc3)c2=O)oc1C,,UNK UNK,FALSE,FALSE,FALSE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,3.05573742,0.53736085,,,29/05/2021,,,-1,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, UNK-UNK-2ede4078-104,UNK-UNK-2ede4078,CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1,,UNK UNK,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds in latest shipment purchased by external third party,,,,,,,,,,FALSE,FALSE,2.61680623,0,0,,29/05/2021,,26/05/2021,6,6,FALSE,104,102,64,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ROB-CAM-6936528f-1,ROB-CAM-6936528f,O=C1Cc2ccccc2N(C(=O)Cc2cccc(Cl)c2)C1,,Robert Glen,TRUE,TRUE,TRUE,TRUE,FALSE,Tetralone replacement for isoquinoline,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.155899005,0,0,30/05/2021,30/05/2021,29/05/2021,23/06/2021,7,6,FALSE,20,1,40,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a2421bb6-1,MAT-POS-a2421bb6,NC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates of designs in MAR-UCB-fd2e172f.,25.8,4.588380294,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.486357217,0.2684214,1,30/05/2021,30/05/2021,29/05/2021,01/09/2021,8,6,FALSE,862,4,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a2421bb6-2,MAT-POS-a2421bb6,CNC1CCc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates of designs in MAR-UCB-fd2e172f.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.497419127,0.26874238,1,30/05/2021,30/05/2021,29/05/2021,21/07/2021,7,6,FALSE,862,4,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a2421bb6-3,MAT-POS-a2421bb6,NCc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Racemates of designs in MAR-UCB-fd2e172f.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.210108153,0.25168848,2,,30/05/2021,29/05/2021,,-1,6,FALSE,862,4,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a2421bb6-4,MAT-POS-a2421bb6,Cn1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C(F)F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Racemates of designs in MAR-UCB-fd2e172f.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.223491642,0,0,30/05/2021,30/05/2021,29/05/2021,15/06/2021,7,6,FALSE,862,4,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-51833a24-1,MAT-POS-51833a24,O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick, synthetically accessible analogs of PET-UNK-8df914d1-2.",3.26,5.4867824,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.005767299,0,0,30/05/2021,30/05/2021,29/05/2021,15/06/2021,7,6,FALSE,862,6,67,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-51833a24-2,MAT-POS-51833a24,Cc1ccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Quick, synthetically accessible analogs of PET-UNK-8df914d1-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.055107781,0.15502906,1,,30/05/2021,,,-1,6,FALSE,862,6,67,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-51833a24-3,MAT-POS-51833a24,Cc1cccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Quick, synthetically accessible analogs of PET-UNK-8df914d1-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.124960624,0.15516742,1,,30/05/2021,,,-1,6,FALSE,862,6,67,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-51833a24-4,MAT-POS-51833a24,Cc1cccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc12,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Quick, synthetically accessible analogs of PET-UNK-8df914d1-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.038636878,0.12362248,0,,30/05/2021,,,-1,6,FALSE,862,6,67,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-51833a24-5,MAT-POS-51833a24,Cc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Quick, synthetically accessible analogs of PET-UNK-8df914d1-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.092584704,0.15501082,1,,30/05/2021,,,-1,6,FALSE,862,6,67,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-51833a24-6,MAT-POS-51833a24,COc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Quick, synthetically accessible analogs of PET-UNK-8df914d1-2.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.107700461,0.20096833,1,,30/05/2021,,,-1,6,FALSE,862,6,67,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-edabd372-1,MAT-POS-edabd372,CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccc(S(C)(=O)=O)cc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Building on designs in EDJ-MED-827e7cb4.,1.99,5.701146924,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.465551655,0.490368,5,30/05/2021,30/05/2021,29/05/2021,29/09/2021,8,6,FALSE,862,2,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-edabd372-2,MAT-POS-edabd372,CC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Building on designs in EDJ-MED-827e7cb4.,6.62,5.179142011,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.37848146,0.17550993,1,30/05/2021,30/05/2021,29/05/2021,23/06/2021,7,6,FALSE,862,2,42,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TET-ENA-9b1de71a-1,TET-ENA-9b1de71a,CC1(C)NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccc(S(C)(=O)=O)cc12,,Tetiana Matviiuk,FALSE,FALSE,FALSE,FALSE,FALSE,to avoid aromatization of tetrahydroisoquinolone ring.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.344816186,0.42328697,4,,31/05/2021,,,-1,6,FALSE,1,1,56,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8040981b-1,MAT-POS-8040981b,O=C(Nc1cncc2sc(CO)cc12)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Isolatable intermediate during synthesis.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194419692,0.21879694,1,,01/06/2021,,,-1,7,FALSE,862,1,43,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-176e263b-1,RAL-THA-176e263b,CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Methoxy S1 group is (or is likely) to be susceptible to elimination - aromatization in the context of the 1,2,3,4‐tetrahydroisoquinolin‐1‐one template. Examine small alkyl as an alternative: is ethyl a suitable isostere for methoxy?. Comparison to compounds already made with sulfone on the isoquinoline 6 position",1.18,5.928117993,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.226126935,0.28980887,2,02/06/2021,02/06/2021,25/06/2021,21/07/2021,7,7,FALSE,217,6,641,257,257,MANUAL_POSSIBLY,95.35383142,31.2226364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-176e263b-2,RAL-THA-176e263b,CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2c(F)cc(F)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Methoxy S1 group is (or is likely) to be susceptible to elimination - aromatization in the context of the 1,2,3,4‐tetrahydroisoquinolin‐1‐one template. Examine small alkyl as an alternative: is ethyl a suitable isostere for methoxy?.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.381174491,0.29024458,2,,02/06/2021,,,-1,7,FALSE,217,6,235,40,40,MANUAL_POSSIBLY,13.85978355,13.23031385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-176e263b-3,RAL-THA-176e263b,CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2c(F)cc(F)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Methoxy S1 group is (or is likely) to be susceptible to elimination - aromatization in the context of the 1,2,3,4‐tetrahydroisoquinolin‐1‐one template. Examine small alkyl as an alternative: is ethyl a suitable isostere for methoxy?.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.343669519,0.2927702,2,,02/06/2021,,,-1,7,FALSE,217,6,235,40,40,MANUAL_POSSIBLY,13.85978355,13.23031385,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-176e263b-4,RAL-THA-176e263b,CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,TRUE,TRUE,FALSE,"Methoxy S1 group is (or is likely) to be susceptible to elimination - aromatization in the context of the 1,2,3,4‐tetrahydroisoquinolin‐1‐one template. Examine small alkyl as an alternative: is ethyl a suitable isostere for methoxy?. Comparison to compounds already made with sulfone on the isoquinoline 6 position",0.876,6.057495894,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.183623413,0.29647362,2,02/06/2021,02/06/2021,25/06/2021,15/07/2021,7,7,FALSE,217,6,641,257,257,MANUAL_POSSIBLY,95.35383142,31.2226364,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b5c94171-1,MAT-POS-b5c94171,Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compound shipped from Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.912111292,0,0,,02/06/2021,,02/06/2021,7,7,FALSE,862,1,55,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-1,EDJ-MED-6e43a462,COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.3051805,0.08765677,1,03/06/2021,03/06/2021,25/06/2021,01/09/2021,8,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-2,EDJ-MED-6e43a462,COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,15.9,4.798602876,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.290303577,0.08608222,1,03/06/2021,03/06/2021,25/06/2021,12/09/2021,8,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-3,EDJ-MED-6e43a462,COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.478826654,0.09387234,1,03/06/2021,03/06/2021,25/06/2021,21/07/2021,7,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-4,EDJ-MED-6e43a462,O=C(Cc1cccc(Cl)c1)Nc1cnc2ncccn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.334020039,0.08609642,1,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-5,EDJ-MED-6e43a462,O=C(Cc1cccc(Cl)c1)Nc1cnc2cnccn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.369332506,0.053237777,0,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-6,EDJ-MED-6e43a462,O=C(Cc1cccc(Cl)c1)Nc1cnc2ccncn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.364068581,0.082960196,1,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-7,EDJ-MED-6e43a462,O=C(Cc1cccc(Cl)c1)Nc1cnc2cccnn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.21531553,0.0535149,0,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-8,EDJ-MED-6e43a462,O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(F)cn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.299970544,0.081371844,1,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-9,EDJ-MED-6e43a462,O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(Cl)cn12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.262306697,0.081806585,1,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-10,EDJ-MED-6e43a462,Nc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.356725928,0.091895446,1,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-11,EDJ-MED-6e43a462,O=C(Cc1cccc(Cl)c1)Nc1cnc2n1CCCC2,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,93.8,4.027797162,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.296654522,0.05320403,0,03/06/2021,03/06/2021,25/06/2021,15/07/2021,7,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-12,EDJ-MED-6e43a462,CNc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.428514566,0.13431887,1,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6e43a462-13,EDJ-MED-6e43a462,CN(C)c1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of PET-UNK-8df914d1-2 aiming for higher potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.426457406,0.13319586,1,,03/06/2021,,,-1,7,FALSE,770,13,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-e8d6fb58-1,MIC-UNK-e8d6fb58,COC1(C(=O)Nc2cncc3ccccc23)C(=O)NC(=O)c2ccc(Cl)cc21,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Another way of avoiding aromatization issues - reduction would be required in order for aromatic ring to form, although I feel that another, more modifiable platform like sulfamides (like MAT-POS-4223bc15-11) have more potential (unless there are severe PK problems with these). Also another way of making sulfone derivative targeting P4 pocket (alkylation of sulfonamides is almost as easy as alkylation of phenols).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.292778191,0.43479878,3,,03/06/2021,,,-1,7,FALSE,287,4,420,62,62,MANUAL_POSSIBLY,17.22079545,11.24737784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-e8d6fb58-2,MIC-UNK-e8d6fb58,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(OC)(C(=O)Nc2cncc3ccccc23)C1=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Another way of avoiding aromatization issues - reduction would be required in order for aromatic ring to form, although I feel that another, more modifiable platform like sulfamides (like MAT-POS-4223bc15-11) have more potential (unless there are severe PK problems with these). Also another way of making sulfone derivative targeting P4 pocket (alkylation of sulfonamides is almost as easy as alkylation of phenols).",,,,,,,,,Ugi,FALSE,FALSE,3.349976223,0.6814344,,,04/06/2021,,,-1,7,FALSE,287,4,420,62,62,MANUAL_POSSIBLY,17.22079545,11.24737784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-e8d6fb58-3,MIC-UNK-e8d6fb58,CS(=O)(=O)c1cccc(COc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Another way of avoiding aromatization issues - reduction would be required in order for aromatic ring to form, although I feel that another, more modifiable platform like sulfamides (like MAT-POS-4223bc15-11) have more potential (unless there are severe PK problems with these). Also another way of making sulfone derivative targeting P4 pocket (alkylation of sulfonamides is almost as easy as alkylation of phenols).",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.296491127,0.13570729,1,,04/06/2021,,,-1,7,FALSE,287,4,420,62,62,MANUAL_POSSIBLY,17.22079545,11.24737784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-e8d6fb58-4,MIC-UNK-e8d6fb58,CS(=O)(=O)c1cccc(CN(c2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)S(C)(=O)=O)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Another way of avoiding aromatization issues - reduction would be required in order for aromatic ring to form, although I feel that another, more modifiable platform like sulfamides (like MAT-POS-4223bc15-11) have more potential (unless there are severe PK problems with these). Also another way of making sulfone derivative targeting P4 pocket (alkylation of sulfonamides is almost as easy as alkylation of phenols).",,,,,,,,,,FALSE,FALSE,2.630781411,0.19254717,2,,04/06/2021,,,-1,7,FALSE,287,4,420,62,62,MANUAL_POSSIBLY,17.22079545,11.24737784,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-e398da21-1,JOH-UNI-e398da21,CSC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,,John Spencer,FALSE,FALSE,FALSE,FALSE,FALSE,Would a S enable a sigma hole interatcion and comformationally lock this?. SMe vs OMe bioisoster examples,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.386932929,0.5209946,5,,04/06/2021,,,-1,7,FALSE,251,1,105,17,17,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-1,PET-UNK-b38839dc,COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30. Isoquinoline replacements attempting to balance potency and metabolic stability.",1.14,5.943095149,,P1981,P1981,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.193513347,0.25018716,3,05/06/2021,05/06/2021,11/07/2021,11/08/2021,7,7,FALSE,620,34,3755,1569,,MANUAL_POSSIBLY,582.543882,94.98713539,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-2,PET-UNK-b38839dc,COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.178256107,0.21048827,2,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-3,PET-UNK-b38839dc,O=C(Nc1cncc2occc12)[C@@H]1CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.076136759,0.25051677,1,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-4,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.99638148,0.3357448,3,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-5,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.982907554,0.28252608,2,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-6,PET-UNK-b38839dc,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3occc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.317948466,0.2886306,2,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-7,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.248692284,0.40266863,4,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-8,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.23662842,0.31198618,3,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-9,PET-UNK-b38839dc,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3occc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.421179958,0.28862336,2,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-10,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.359648089,0.4028578,4,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-11,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.348247075,0.3230594,3,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-12,PET-UNK-b38839dc,O=C1NC[C@@H](C(=O)Nc2cncc3occc23)c2cc(Cl)ccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30. The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.242727179,0.30722687,2,,05/06/2021,,,-1,7,FALSE,620,34,6491,2688,,MANUAL_POSSIBLY,998.954,149.3416076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-13,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30. The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.151680625,0.41912243,4,,05/06/2021,,,-1,7,FALSE,620,34,6491,2688,,MANUAL_POSSIBLY,998.954,149.3416076,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-14,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.138547811,0.43166184,4,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-15,PET-UNK-b38839dc,O=C(Nc1cncc2occc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415172075,0.37387472,2,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-16,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.31271842,0.44873455,4,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-17,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.299909873,0.3892053,4,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-19,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.421197073,0.45216876,4,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-20,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.408544728,0.37267384,3,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-21,PET-UNK-b38839dc,CO[C@@]1(C(=O)Nc2cncc3occc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.65511671,0.7811305,,,05/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-22,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.567877506,0.8228377,,,06/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-23,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.556476492,0.79612803,,,06/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-24,PET-UNK-b38839dc,CO[C@@]1(C(=O)Nc2cncc3occc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.751283519,0.76461273,,,06/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-25,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.673219538,0.79521513,,,06/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-26,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.662412326,0.78280777,,,06/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-27,PET-UNK-b38839dc,CO[C@@]1(C(=O)Nc2cncc3occc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30. The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.629454598,0.6852205,,,06/06/2021,,,-1,7,FALSE,620,34,6737,2789,,MANUAL_POSSIBLY,1035.434,154.0968194,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-28,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30. The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.51400073,0.75189525,,,06/06/2021,,,-1,7,FALSE,620,34,6737,2789,,MANUAL_POSSIBLY,1035.434,154.0968194,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-29,PET-UNK-b38839dc,COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.501649631,0.7073297,,,06/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b38839dc-30,PET-UNK-b38839dc,CO[C@@]1(C(=O)Nc2cncc3occc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address potential metabolic instability of the P1 isoquinoline while minimizing loss of potency. There is one isoquinoline replacement in the submission and two substituted isoquinolines in the submission and these are combined with a number of scaffolds of interest in the project. Replacement of isoquinoline with 6-azoisobenzofuran would be expected to improve metabolic stability if metabolism of isoquinoline is at C7/C8 and the structural analogy with 6-azoisobenzothiophene (replacing isoquinoline with this heterocycle leads to small increase in potency) suggests that loss of potency relative to isoquinoline should be small. Two isoquinolines substituted with methoxy at C6 and either fluoro or chloro at C7 have been included with a view to countering loss of potency that may be connected with the inductive effect (electron-withdrawing) of a C7 halogen (tactic for increasing metabolic stability of isoquinoline). My recommendation would be to synthesize PET-UNK-7f7e354d-7 (previously submitted) as well as designs 1 and 2 in the first instance. However, I have included other scaffold variations in case the design team would prefer to use these to evaluate these P1 variations Design 18 is a resubmission of MAR-UCB-fd2e172f-41 and this has been indicated in the PDB file associated with the submission. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S; amide carbonyl O and isoquinoline N fixed at the positions of the crystallographic ligand). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-7f7e354d-7 [4-33] Binding modes predicted for designs 1-30",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.768693608,0.44731936,3,,06/06/2021,,,-1,7,FALSE,620,34,1792,263,263,MANUAL_POSSIBLY,19.73124113,13.05592837,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-df9dcda8-1,MIC-UNK-df9dcda8,CS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"In MAT-POS-4223bc15-2, there's hydrogen bond between Gln189 (amide NH2) and sulfone oxygen. If there's appropriately placed hydrogen bond donor, another hydrogen bond could form (to amide oxygen), and I suspect compound 1 to be most likely to do so.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.229259205,0.16169278,2,,06/06/2021,,,-1,7,FALSE,287,4,251,41,41,MANUAL_POSSIBLY,9.065968992,13.89487519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-df9dcda8-2,MIC-UNK-df9dcda8,CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"In MAT-POS-4223bc15-2, there's hydrogen bond between Gln189 (amide NH2) and sulfone oxygen. If there's appropriately placed hydrogen bond donor, another hydrogen bond could form (to amide oxygen), and I suspect compound 1 to be most likely to do so.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.404821346,0.16773662,2,,06/06/2021,,,-1,7,FALSE,287,4,251,41,41,MANUAL_POSSIBLY,9.065968992,13.89487519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-df9dcda8-3,MIC-UNK-df9dcda8,NC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"In MAT-POS-4223bc15-2, there's hydrogen bond between Gln189 (amide NH2) and sulfone oxygen. If there's appropriately placed hydrogen bond donor, another hydrogen bond could form (to amide oxygen), and I suspect compound 1 to be most likely to do so.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.188361312,0.13779537,1,,06/06/2021,,,-1,7,FALSE,287,4,251,41,41,MANUAL_POSSIBLY,9.065968992,13.89487519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-df9dcda8-4,MIC-UNK-df9dcda8,COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"In MAT-POS-4223bc15-2, there's hydrogen bond between Gln189 (amide NH2) and sulfone oxygen. If there's appropriately placed hydrogen bond donor, another hydrogen bond could form (to amide oxygen), and I suspect compound 1 to be most likely to do so.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.184061714,0.18228559,2,,06/06/2021,,,-1,7,FALSE,287,4,251,41,41,MANUAL_POSSIBLY,9.065968992,13.89487519,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-e7433122-1,MIC-UNK-e7433122,CS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)c1,,Michal K,FALSE,FALSE,FALSE,FALSE,FALSE,"Putting pieces together, but making this compound would only make sense if two previous compounds are proven to be reasonably active.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.433971049,0.16798064,2,,06/06/2021,,,-1,7,FALSE,287,1,135,21,21,MANUAL_POSSIBLY,7.362727273,8.488463636,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ad758083-1,PET-UNK-ad758083,COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity). A single P1’ substituent is used (as discussed with Ed Griffen, synthesis would be a carried out by first reacting the hydroxy starting material with ethylene oxide) and this is combined with different scaffolds of potential interest to design team Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). As modelled the methoxy oxygen accepts a hydrogen bond from N142 although this is not entirely convincing and the methoxy oxygen might also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Binding mode predicted for designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.451024017,0.73378015,,,06/06/2021,,,-1,7,FALSE,620,5,865,129,129,MANUAL_POSSIBLY,18.49845324,13.53909281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ad758083-2,PET-UNK-ad758083,COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity). A single P1’ substituent is used (as discussed with Ed Griffen, synthesis would be a carried out by first reacting the hydroxy starting material with ethylene oxide) and this is combined with different scaffolds of potential interest to design team Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). As modelled the methoxy oxygen accepts a hydrogen bond from N142 although this is not entirely convincing and the methoxy oxygen might also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Binding mode predicted for designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.56147098,0.74204105,,,06/06/2021,,,-1,7,FALSE,620,5,865,129,129,MANUAL_POSSIBLY,18.49845324,13.53909281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ad758083-3,PET-UNK-ad758083,COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity). A single P1’ substituent is used (as discussed with Ed Griffen, synthesis would be a carried out by first reacting the hydroxy starting material with ethylene oxide) and this is combined with different scaffolds of potential interest to design team Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). As modelled the methoxy oxygen accepts a hydrogen bond from N142 although this is not entirely convincing and the methoxy oxygen might also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Binding mode predicted for designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.386716817,0.63832253,,,06/06/2021,,,-1,7,FALSE,620,5,865,129,129,MANUAL_POSSIBLY,18.49845324,13.53909281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ad758083-4,PET-UNK-ad758083,COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity). A single P1’ substituent is used (as discussed with Ed Griffen, synthesis would be a carried out by first reacting the hydroxy starting material with ethylene oxide) and this is combined with different scaffolds of potential interest to design team Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). As modelled the methoxy oxygen accepts a hydrogen bond from N142 although this is not entirely convincing and the methoxy oxygen might also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Binding mode predicted for designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.372876879,0.63813007,,,06/06/2021,,,-1,7,FALSE,620,5,865,129,129,MANUAL_POSSIBLY,18.49845324,13.53909281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ad758083-5,PET-UNK-ad758083,COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity). A single P1’ substituent is used (as discussed with Ed Griffen, synthesis would be a carried out by first reacting the hydroxy starting material with ethylene oxide) and this is combined with different scaffolds of potential interest to design team Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). As modelled the methoxy oxygen accepts a hydrogen bond from N142 although this is not entirely convincing and the methoxy oxygen might also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-7] Binding mode predicted for designs 1-5",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.520313243,0.4162227,3,,06/06/2021,,,-1,7,FALSE,620,5,865,129,129,MANUAL_POSSIBLY,18.49845324,13.53909281,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-1e24cf73-1,BEN-DND-1e24cf73,O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Ideas inspired by Ralph Robinson during design discussions.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.125025761,0.10715431,1,07/06/2021,07/06/2021,25/06/2021,28/07/2021,7,7,FALSE,270,7,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-1e24cf73-2,BEN-DND-1e24cf73,Cc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas inspired by Ralph Robinson during design discussions.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.198300612,0.13690808,1,,07/06/2021,,,-1,7,FALSE,270,7,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-1e24cf73-3,BEN-DND-1e24cf73,Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas inspired by Ralph Robinson during design discussions.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.099111801,0.14256275,1,,07/06/2021,,,-1,7,FALSE,270,7,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-1e24cf73-4,BEN-DND-1e24cf73,COc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas inspired by Ralph Robinson during design discussions.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.207499025,0.137339,1,,07/06/2021,,,-1,7,FALSE,270,7,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-1e24cf73-5,BEN-DND-1e24cf73,O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas inspired by Ralph Robinson during design discussions.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.230811801,0.13690321,1,,07/06/2021,,,-1,7,FALSE,270,7,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-1e24cf73-6,BEN-DND-1e24cf73,COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas inspired by Ralph Robinson during design discussions.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.221038155,0.13748208,1,,07/06/2021,,,-1,7,FALSE,270,7,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-1e24cf73-7,BEN-DND-1e24cf73,COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas inspired by Ralph Robinson during design discussions.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.20489479,0.14325589,1,,07/06/2021,,,-1,7,FALSE,270,7,61,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TAT-ENA-0e28ea53-1,TAT-ENA-0e28ea53,Cc1cc(NC(=O)C2CCOc3ccc(Cl)cc32)ncc1N,,Tetiana Matviyuk,FALSE,TRUE,TRUE,TRUE,FALSE,side product in synthesis of ALP-POS-5de921e7-5A.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.901956701,0,0,,08/06/2021,,15/06/2021,7,7,FALSE,51,1,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-THI-7078c165-1,RAM-THI-7078c165,O=C1Nc2cncc3ccc(cc23)OCCOC(=O)N2CCc3ccc(Cl)cc3C12,,Ramesh Sistla,FALSE,FALSE,FALSE,FALSE,FALSE,"Current challenge is to solve the met stab problem and moderate CYP inhibition. Macrocyclization with incorporation of heteroatoms on the tether will confer polarity on the compound and can potentially shift the metabolic soft spot. Secondly, rigidification through macrocyclization can improve potency tether length may need to be optimized. N on bezopiperidine shifted keeping synthesis in mind",,,,,,,,,,FALSE,FALSE,4.520877774,0.3519246,3,,08/06/2021,,,-1,7,FALSE,2,2,396,57,57,MANUAL_POSSIBLY,14.04605263,12.09979123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAM-THI-7078c165-2,RAM-THI-7078c165,O=C1Nc2cncc3ccc(cc23)OCCOCC2NCc3ccc(Cl)cc3C12,,Ramesh Sistla,FALSE,FALSE,FALSE,FALSE,FALSE,"Current challenge is to solve the met stab problem and moderate CYP inhibition. Macrocyclization with incorporation of heteroatoms on the tether will confer polarity on the compound and can potentially shift the metabolic soft spot. Secondly, rigidification through macrocyclization can improve potency tether length may need to be optimized. N on bezopiperidine shifted keeping synthesis in mind",,,,,,,,,,FALSE,FALSE,4.962049476,0.75951004,,,08/06/2021,,,-1,7,FALSE,2,2,396,57,57,MANUAL_POSSIBLY,14.04605263,12.09979123,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-1,BEN-DND-32596b04,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCNCC2)Cc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.276998691,0.23501088,2,,08/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-2,BEN-DND-32596b04,CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.206213584,0,0,,08/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-3,BEN-DND-32596b04,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)NCC(O)CO)Cc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.566867001,0.35380206,3,,08/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-4,BEN-DND-32596b04,CN(CC(O)CO)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.610266554,0.1950174,1,,09/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-5,BEN-DND-32596b04,CC(C)(O)CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.344881742,0.31404966,3,,09/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-6,BEN-DND-32596b04,CN(C)CCNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.247214588,0.27682158,2,,09/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-7,BEN-DND-32596b04,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CC(O)C2)Cc2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.262672506,0.23476632,2,,09/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-8,BEN-DND-32596b04,CC1(O)CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.370467026,0.27878588,2,,09/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-32596b04-9,BEN-DND-32596b04,CC(C)(C#N)NS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some other solubilizing sulfonyl ureas.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.43561318,0.49090916,4,,09/06/2021,,,-1,7,FALSE,270,9,41,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6479a3a9-1,ALP-POS-6479a3a9,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Opening up the ring - remove the chiral centre.,0.133,6.876148359,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.831192512,0.1929631,2,10/06/2021,10/06/2021,03/10/2021,10/11/2021,8,7,FALSE,893,7,109,38,38,MANUAL_POSSIBLY,10.40157895,20.89577368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6479a3a9-2,ALP-POS-6479a3a9,CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Opening up the ring - remove the chiral centre,0.376,6.424812155,,P2028,P2028,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.311118472,0.1944155,2,10/06/2021,10/06/2021,25/06/2021,01/09/2021,8,7,FALSE,893,7,48,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6479a3a9-3,ALP-POS-6479a3a9,CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Opening up the ring - remove the chiral centre.,,,,,,,,,Ugi,FALSE,FALSE,2.281894002,0.17282806,2,,10/06/2021,,,-1,7,FALSE,893,7,109,38,38,MANUAL_POSSIBLY,10.40157895,20.89577368,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6479a3a9-4,ALP-POS-6479a3a9,CS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cc(Cl)ccc3CNS(=O)(=O)CC3(C#N)CC3)c2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Opening up the ring - remove the chiral centre,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.030452214,0.33173332,5,,10/06/2021,,,-1,7,FALSE,893,7,48,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6479a3a9-5,ALP-POS-6479a3a9,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3cc[nH]c23)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Opening up the ring - remove the chiral centre,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.123951979,0.19180927,2,,10/06/2021,,,-1,7,FALSE,893,7,48,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d054b76b-1,ALP-POS-d054b76b,CS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ring contraction ideas,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.966777211,0.32684204,2,,10/06/2021,,,-1,7,FALSE,893,7,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d054b76b-2,ALP-POS-d054b76b,CS(=O)(=O)N1Cc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ring contraction ideas,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.001970126,0.3403384,3,,10/06/2021,,,-1,7,FALSE,893,7,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d054b76b-3,ALP-POS-d054b76b,N#CC1CN(S(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc32)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ring contraction ideas,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.403332506,0.33140135,2,,10/06/2021,,,-1,7,FALSE,893,7,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d054b76b-4,ALP-POS-d054b76b,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ring contraction ideas,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.394449429,0.3883128,3,,10/06/2021,,,-1,7,FALSE,893,7,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d054b76b-5,ALP-POS-d054b76b,N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Ring contraction ideas,0.231,6.63638802,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.755021742,0.1961351,2,10/06/2021,10/06/2021,25/06/2021,01/09/2021,8,7,FALSE,893,7,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d054b76b-6,ALP-POS-d054b76b,N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3cc[nH]c23)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ring contraction ideas,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.045154632,0.19417015,2,,10/06/2021,,,-1,7,FALSE,893,7,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d054b76b-7,ALP-POS-d054b76b,N#CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cnccc2C2CC2)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Ring contraction ideas,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.849174723,0.19706492,2,,10/06/2021,,,-1,7,FALSE,893,7,24,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-500f4700-1,MAT-POS-500f4700,Cc1ccnc(NC(=O)C2CCOc3ccc(Cl)cc32)c1N,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Latest previously unregistered compounds from Enamine shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.927817743,0,0,,10/06/2021,,15/06/2021,7,7,FALSE,862,2,65,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-500f4700-2,MAT-POS-500f4700,O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Latest previously unregistered compounds from Enamine shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.279961293,0,0,,10/06/2021,,15/06/2021,7,7,FALSE,862,2,65,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-ee48ba5f-2,RAL-THA-ee48ba5f,CN(C)S(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of MAT-POS-8293a91a-5. Replace amide for SO2-X (sulfonamide or sulfone). Key analog will be the one with the CH2SO2NHMe side chain,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.297805714,0.23420998,2,,10/06/2021,,,-1,7,FALSE,217,5,142,22,22,MANUAL_POSSIBLY,4.495641026,11.35405897,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-ee48ba5f-3,RAL-THA-ee48ba5f,N#CC1CN(S(=O)(=O)CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of MAT-POS-8293a91a-5. Replace amide for SO2-X (sulfonamide or sulfone). Key analog will be the one with the CH2SO2NHMe side chain,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.551792336,0.2501876,2,,10/06/2021,,,-1,7,FALSE,217,5,142,22,22,MANUAL_POSSIBLY,4.495641026,11.35405897,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-ee48ba5f-4,RAL-THA-ee48ba5f,NS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of MAT-POS-8293a91a-5. Replace amide for SO2-X (sulfonamide or sulfone). Key analog will be the one with the CH2SO2NHMe side chain,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.245889568,0.23293371,2,,10/06/2021,,,-1,7,FALSE,217,5,142,22,22,MANUAL_POSSIBLY,4.495641026,11.35405897,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-ee48ba5f-5,RAL-THA-ee48ba5f,CS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of MAT-POS-8293a91a-5. Replace amide for SO2-X (sulfonamide or sulfone). Key analog will be the one with the CH2SO2NHMe side chain,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.184682814,0.23405555,2,,10/06/2021,,,-1,7,FALSE,217,5,142,22,22,MANUAL_POSSIBLY,4.495641026,11.35405897,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-ee48ba5f-6,RAL-THA-ee48ba5f,O=C(Nc1cncc2ccccc12)C1CN(CS(=O)(=O)C2CNC2)Cc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Follow up of MAT-POS-8293a91a-5. Replace amide for SO2-X (sulfonamide or sulfone). Key analog will be the one with the CH2SO2NHMe side chain,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.469105726,0.25932467,3,,10/06/2021,,,-1,7,FALSE,217,5,142,22,22,MANUAL_POSSIBLY,4.495641026,11.35405897,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-70d163b2-1,DAR-DIA-70d163b2,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1=O,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Targeting interactions with Gln189 and Asn142.,,,,,,,,,Ugi,FALSE,FALSE,2.999818976,0.2847186,2,,10/06/2021,,,-1,7,FALSE,837,3,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-70d163b2-2,DAR-DIA-70d163b2,O=C1NC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Targeting interactions with Gln189 and Asn142.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.926382456,0.27022976,1,,10/06/2021,,,-1,7,FALSE,837,3,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-70d163b2-3,DAR-DIA-70d163b2,O=C1CC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Targeting interactions with Gln189 and Asn142.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.028451064,0.28514174,2,,10/06/2021,,,-1,7,FALSE,837,3,48,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-1,DAR-DIA-d8bd013f,CNC(=O)[C@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.322884458,0.39678895,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-2,DAR-DIA-d8bd013f,CNC(=O)[C@H](CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.496943623,0.33067238,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-3,DAR-DIA-d8bd013f,CNC(=O)[C@@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.322884458,0.39678895,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-4,DAR-DIA-d8bd013f,CNC(=O)[C@@H](CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.496943623,0.32764548,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-5,DAR-DIA-d8bd013f,CNC(=O)[C@H](C(C)O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.763906346,0.38527358,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-6,DAR-DIA-d8bd013f,CNC(=O)[C@@H](C(C)O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.763906346,0.38527358,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-7,DAR-DIA-d8bd013f,CNC(=O)[C@@H](C(C)C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.501017326,0.40480533,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-8,DAR-DIA-d8bd013f,CNC(=O)[C@H](C(C)C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.501017326,0.40480533,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-9,DAR-DIA-d8bd013f,CNC(=O)[C@@H](Cc1ccccc1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.39408506,0.39886755,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-10,DAR-DIA-d8bd013f,CNC(=O)[C@H](Cc1ccccc1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.39408506,0.39886755,3,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-11,DAR-DIA-d8bd013f,CNC(=O)[C@H](Cc1c[nH]cn1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.780168473,0.44600332,4,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-12,DAR-DIA-d8bd013f,CNC(=O)[C@@H](Cc1c[nH]cn1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.780168473,0.44600332,4,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-13,DAR-DIA-d8bd013f,CNC(=O)[C@H](Cc1cc2ccccc2[nH]1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.652746582,0.4851872,4,,11/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-d8bd013f-14,DAR-DIA-d8bd013f,CNC(=O)[C@@H](Cc1cc2ccccc2[nH]1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Substitution of glycine with other amino acids to try and access S1'.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.652746582,0.4851872,4,,12/06/2021,,,-1,7,FALSE,837,14,71,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-1,DAR-DIA-6a49afbe,O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,1.903260136,0.054449603,0,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-2,DAR-DIA-6a49afbe,CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,2.206499694,0.16277353,2,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-3,DAR-DIA-6a49afbe,CNc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)C2CCN(C(C)=O)CC2)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.601197838,0.22453126,2,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-4,DAR-DIA-6a49afbe,CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.364254611,0.08701606,1,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-5,DAR-DIA-6a49afbe,O=C(Cc1cncc2ccccc12)N(CCN1CCOCC1)Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,2.321788194,0.08586789,1,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-6,DAR-DIA-6a49afbe,CNc1cc(Cl)cc(CN(CCN2CCOCC2)C(=O)Cc2cncc3ccccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,2.560779112,0.19960581,3,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-7,DAR-DIA-6a49afbe,O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,2.030214598,0.08616875,1,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-8,DAR-DIA-6a49afbe,O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,2.037639074,0.05444972,0,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-9,DAR-DIA-6a49afbe,O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,1.975127885,0.086162604,1,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-10,DAR-DIA-6a49afbe,O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.862800672,0.15649211,1,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-11,DAR-DIA-6a49afbe,O=C(Cc1cncc2ccccc12)NC1CNCc2ccc(Cl)cc21,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.930988238,0.2646348,1,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-6a49afbe-12,DAR-DIA-6a49afbe,CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Modification of amide linker gives better access to S4 and S1' https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C. Aniline introduces interaction with Gln189 backbone carbonyl,,,,,,,,,,FALSE,FALSE,2.371591549,0.16374105,2,,12/06/2021,,,-1,7,FALSE,837,12,229,34,34,MANUAL,22.11428571,15.43587143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-1,DAR-DIA-b80f1cd7,O=C1CN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,2.330868544,0.1119237,1,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-2,DAR-DIA-b80f1cd7,O=C1CCN(Cc2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,2.33318272,0.20253755,1,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-3,DAR-DIA-b80f1cd7,O=C1N(Cc2cccc(Cl)c2)CC2(CCOCC2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.167702159,0.3084294,3,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-4,DAR-DIA-b80f1cd7,O=C1N(Cc2cccc(Cl)c2)CC2(CCNCC2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.180942159,0.40036288,4,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-5,DAR-DIA-b80f1cd7,O=C1N(Cc2cccc(Cl)c2)CC2(CCNC2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.649471687,0.47186092,4,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-6,DAR-DIA-b80f1cd7,O=C1N(Cc2cccc(Cl)c2)CC2(CCOC2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.647440917,0.37857002,3,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-7,DAR-DIA-b80f1cd7,O=C1N(Cc2cccc(Cl)c2)CC2(CCCO2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.669416514,0.39432958,3,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-8,DAR-DIA-b80f1cd7,O=C1N(Cc2cccc(Cl)c2)CC2(CCCCO2)C(=O)N1c1cncc2ccccc12,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.666611384,0.42632952,4,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-9,DAR-DIA-b80f1cd7,O=C1N(c2cncc3ccccc23)C(=O)C2(CCCO2)N1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.684290844,0.35830814,4,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-10,DAR-DIA-b80f1cd7,O=C1N(c2cncc3ccccc23)C(=O)C2(CCCN2)N1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.763161173,0.7479667,,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-11,DAR-DIA-b80f1cd7,O=C1N(c2cncc3ccccc23)C(=O)C2(CCOC2)N1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.5742848,0.20763691,1,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-12,DAR-DIA-b80f1cd7,O=C1N(c2cncc3ccccc23)C(=O)C2(CCNC2)N1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.590547437,0.33351928,3,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-13,DAR-DIA-b80f1cd7,O=C1N(c2cncc3ccccc23)C(=O)C2(CCOCC2)N1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.095167024,0.13829716,1,,13/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-b80f1cd7-14,DAR-DIA-b80f1cd7,O=C1N(c2cncc3ccccc23)C(=O)C2(CCNCC2)N1Cc1cccc(Cl)c1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Adding extra carbon atom to linker gives good access to S4 and S1' can be explored with spirocycles https://fragalysis. diamond. ac. uk/viewer/react/preview/direct/target/Mpro/mols/MAT-POS-6c284e65-1/L/P/C.,,,,,,,,,,FALSE,FALSE,3.101014239,0.26428324,3,,14/06/2021,,,-1,7,FALSE,837,14,205,34,34,MANUAL,18.3,12.817,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0d6841fa-1,PET-UNK-0d6841fa,CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity) to MeSO2CH2CH2O- (Designs 1-6; see PET-UNK-4880b143-1 which has been ordered for synthesis) or MeOCH2CH2O- (Design 7; see PET-UNK-ad758083 submission notes) for some scaffolds of potential interest to the design team. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). As modelled, one of the sulfonyl oxygens in each of Designs 1-6 interacts with both the side chain amide NH of N142 and (intramolecularly) with the amide NH of the ligand. As modelled, the methoxy oxygen of Design 7 accepts a hydrogen bond from the side chain amide N142 although this is not entirely convincing and the methoxy oxygen could also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding mode predicted for Designs 1-6 [9] Binding mode predicted for Design 7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.569619513,0.77861714,,,14/06/2021,,,-1,7,FALSE,620,7,1106,169,169,MANUAL_POSSIBLY,17.86027027,14.00683514,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0d6841fa-2,PET-UNK-0d6841fa,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OCCS(C)(=O)=O)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity) to MeSO2CH2CH2O- (Designs 1-6; see PET-UNK-4880b143-1 which has been ordered for synthesis) or MeOCH2CH2O- (Design 7; see PET-UNK-ad758083 submission notes) for some scaffolds of potential interest to the design team. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). As modelled, one of the sulfonyl oxygens in each of Designs 1-6 interacts with both the side chain amide NH of N142 and (intramolecularly) with the amide NH of the ligand. As modelled, the methoxy oxygen of Design 7 accepts a hydrogen bond from the side chain amide N142 although this is not entirely convincing and the methoxy oxygen could also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding mode predicted for Designs 1-6 [9] Binding mode predicted for Design 7",,,,,,,,,,FALSE,FALSE,3.676321283,0.769591,,,14/06/2021,,,-1,7,FALSE,620,7,1106,169,169,MANUAL_POSSIBLY,17.86027027,14.00683514,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0d6841fa-3,PET-UNK-0d6841fa,CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity) to MeSO2CH2CH2O- (Designs 1-6; see PET-UNK-4880b143-1 which has been ordered for synthesis) or MeOCH2CH2O- (Design 7; see PET-UNK-ad758083 submission notes) for some scaffolds of potential interest to the design team. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). As modelled, one of the sulfonyl oxygens in each of Designs 1-6 interacts with both the side chain amide NH of N142 and (intramolecularly) with the amide NH of the ligand. As modelled, the methoxy oxygen of Design 7 accepts a hydrogen bond from the side chain amide N142 although this is not entirely convincing and the methoxy oxygen could also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding mode predicted for Designs 1-6 [9] Binding mode predicted for Design 7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.50700789,0.6476773,,,14/06/2021,,,-1,7,FALSE,620,7,1106,169,169,MANUAL_POSSIBLY,17.86027027,14.00683514,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0d6841fa-4,PET-UNK-0d6841fa,CN1C[C@@](OCCS(C)(=O)=O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity) to MeSO2CH2CH2O- (Designs 1-6; see PET-UNK-4880b143-1 which has been ordered for synthesis) or MeOCH2CH2O- (Design 7; see PET-UNK-ad758083 submission notes) for some scaffolds of potential interest to the design team. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). As modelled, one of the sulfonyl oxygens in each of Designs 1-6 interacts with both the side chain amide NH of N142 and (intramolecularly) with the amide NH of the ligand. As modelled, the methoxy oxygen of Design 7 accepts a hydrogen bond from the side chain amide N142 although this is not entirely convincing and the methoxy oxygen could also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding mode predicted for Designs 1-6 [9] Binding mode predicted for Design 7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.494296792,0.6406472,,,14/06/2021,,,-1,7,FALSE,620,7,1106,169,169,MANUAL_POSSIBLY,17.86027027,14.00683514,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0d6841fa-5,PET-UNK-0d6841fa,CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity) to MeSO2CH2CH2O- (Designs 1-6; see PET-UNK-4880b143-1 which has been ordered for synthesis) or MeOCH2CH2O- (Design 7; see PET-UNK-ad758083 submission notes) for some scaffolds of potential interest to the design team. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). As modelled, one of the sulfonyl oxygens in each of Designs 1-6 interacts with both the side chain amide NH of N142 and (intramolecularly) with the amide NH of the ligand. As modelled, the methoxy oxygen of Design 7 accepts a hydrogen bond from the side chain amide N142 although this is not entirely convincing and the methoxy oxygen could also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding mode predicted for Designs 1-6 [9] Binding mode predicted for Design 7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.635322879,0.41932023,3,,14/06/2021,,,-1,7,FALSE,620,7,1106,169,169,MANUAL_POSSIBLY,17.86027027,14.00683514,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0d6841fa-6,PET-UNK-0d6841fa,CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity) to MeSO2CH2CH2O- (Designs 1-6; see PET-UNK-4880b143-1 which has been ordered for synthesis) or MeOCH2CH2O- (Design 7; see PET-UNK-ad758083 submission notes) for some scaffolds of potential interest to the design team. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). As modelled, one of the sulfonyl oxygens in each of Designs 1-6 interacts with both the side chain amide NH of N142 and (intramolecularly) with the amide NH of the ligand. As modelled, the methoxy oxygen of Design 7 accepts a hydrogen bond from the side chain amide N142 although this is not entirely convincing and the methoxy oxygen could also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding mode predicted for Designs 1-6 [9] Binding mode predicted for Design 7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.690528397,0.64412993,,,14/06/2021,,,-1,7,FALSE,620,7,1106,169,169,MANUAL_POSSIBLY,17.86027027,14.00683514,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-0d6841fa-7,PET-UNK-0d6841fa,COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission elaborate the methoxy substituent (configurational lock which also appears to be beneficial for antiviral activity) to MeSO2CH2CH2O- (Designs 1-6; see PET-UNK-4880b143-1 which has been ordered for synthesis) or MeOCH2CH2O- (Design 7; see PET-UNK-ad758083 submission notes) for some scaffolds of potential interest to the design team. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). As modelled, one of the sulfonyl oxygens in each of Designs 1-6 interacts with both the side chain amide NH of N142 and (intramolecularly) with the amide NH of the ligand. As modelled, the methoxy oxygen of Design 7 accepts a hydrogen bond from the side chain amide N142 although this is not entirely convincing and the methoxy oxygen could also be solvent exposed. The PDB file associated with this submission contains the following: [1] P0157 A chain from complex with design 1 [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding mode predicted for Designs 1-6 [9] Binding mode predicted for Design 7",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.578028103,0.6643726,,,14/06/2021,,,-1,7,FALSE,620,7,1106,169,169,MANUAL_POSSIBLY,17.86027027,14.00683514,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ba9a1cb-1,PET-UNK-5ba9a1cb,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nncs2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 3 designs (2 x thiadiazole isomers; 1 x thiazole) in the submission are derived from MAT-POS-4223bc15-23 and EDJ-MED-fa7708b3-2. The basis for the submission is the ability of sulfur to mimic an NH hydrogen bond (chalcogen bonding). Observed SAR (MAT-POS-4223bc15-25  MAT-POS-4223bc15-23 > MAT-POS-4223bc15-24) suggests that, when bound, the amide NH eclipses the lone pair of the tetrahydroisoquinoline nitrogen (neutral because of inductive effect of amide carbonyl) and this would be consistent with what is observed in small molecule crystal structures. EDJ-MED-fa7708b3-2 would be expected to adopt an analogous conformation and thiadiazole sulfur may be able to mimic the azole NH. The thiazole sulfur appears to be able to get within striking distance of the backbone amide carbonyl oxygen of E166 (a molecular recognition element used by a number of inhibitors). I would recommend synthesis of Design 1 (1,3,4-thiadiazole) in the first instance since it it is likely to be more polar than Design 2 (1,2,4-thiadiazole) and the aza-nitrogens are more solvent exposed. The thiadiazole sulfurs of Designs 1 and 2 are likely (electronegativity) to be better chalocogen donors than the thiazole sulfur of Design 3 and the thiadiazoles are more strongly electron withdrawing (better able to maintain neutrality of tetrahhydroisoquinoline) than thiazole Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The relevant NH or S was positioned to eclipse the tetrahydroisoquinoline nitrogen at the start of each energy minimization during which its coordinates were fixed. Two poses were generated for each ligand (in each case, pose 1 inherits the pucker of a chromane lacking a configuration lock such as methoxy and is the more probable binding mode). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for MAT-POS-4223bc15-23 [5-6] Binding modes predicted for EDJ-MED-fa7708b3-2 [7-12] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.28226032,0.23228054,2,,14/06/2021,,,-1,7,FALSE,620,3,2127,317,317,MANUAL_POSSIBLY,17.91101149,14.07430414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ba9a1cb-2,PET-UNK-5ba9a1cb,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncns2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 3 designs (2 x thiadiazole isomers; 1 x thiazole) in the submission are derived from MAT-POS-4223bc15-23 and EDJ-MED-fa7708b3-2. The basis for the submission is the ability of sulfur to mimic an NH hydrogen bond (chalcogen bonding). Observed SAR (MAT-POS-4223bc15-25  MAT-POS-4223bc15-23 > MAT-POS-4223bc15-24) suggests that, when bound, the amide NH eclipses the lone pair of the tetrahydroisoquinoline nitrogen (neutral because of inductive effect of amide carbonyl) and this would be consistent with what is observed in small molecule crystal structures. EDJ-MED-fa7708b3-2 would be expected to adopt an analogous conformation and thiadiazole sulfur may be able to mimic the azole NH. The thiazole sulfur appears to be able to get within striking distance of the backbone amide carbonyl oxygen of E166 (a molecular recognition element used by a number of inhibitors). I would recommend synthesis of Design 1 (1,3,4-thiadiazole) in the first instance since it it is likely to be more polar than Design 2 (1,2,4-thiadiazole) and the aza-nitrogens are more solvent exposed. The thiadiazole sulfurs of Designs 1 and 2 are likely (electronegativity) to be better chalocogen donors than the thiazole sulfur of Design 3 and the thiadiazoles are more strongly electron withdrawing (better able to maintain neutrality of tetrahhydroisoquinoline) than thiazole Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The relevant NH or S was positioned to eclipse the tetrahydroisoquinoline nitrogen at the start of each energy minimization during which its coordinates were fixed. Two poses were generated for each ligand (in each case, pose 1 inherits the pucker of a chromane lacking a configuration lock such as methoxy and is the more probable binding mode). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for MAT-POS-4223bc15-23 [5-6] Binding modes predicted for EDJ-MED-fa7708b3-2 [7-12] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.346399481,0.2752876,2,,14/06/2021,,,-1,7,FALSE,620,3,2127,317,317,MANUAL_POSSIBLY,17.91101149,14.07430414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ba9a1cb-3,PET-UNK-5ba9a1cb,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 3 designs (2 x thiadiazole isomers; 1 x thiazole) in the submission are derived from MAT-POS-4223bc15-23 and EDJ-MED-fa7708b3-2. The basis for the submission is the ability of sulfur to mimic an NH hydrogen bond (chalcogen bonding). Observed SAR (MAT-POS-4223bc15-25  MAT-POS-4223bc15-23 > MAT-POS-4223bc15-24) suggests that, when bound, the amide NH eclipses the lone pair of the tetrahydroisoquinoline nitrogen (neutral because of inductive effect of amide carbonyl) and this would be consistent with what is observed in small molecule crystal structures. EDJ-MED-fa7708b3-2 would be expected to adopt an analogous conformation and thiadiazole sulfur may be able to mimic the azole NH. The thiazole sulfur appears to be able to get within striking distance of the backbone amide carbonyl oxygen of E166 (a molecular recognition element used by a number of inhibitors). I would recommend synthesis of Design 1 (1,3,4-thiadiazole) in the first instance since it it is likely to be more polar than Design 2 (1,2,4-thiadiazole) and the aza-nitrogens are more solvent exposed. The thiadiazole sulfurs of Designs 1 and 2 are likely (electronegativity) to be better chalocogen donors than the thiazole sulfur of Design 3 and the thiadiazoles are more strongly electron withdrawing (better able to maintain neutrality of tetrahhydroisoquinoline) than thiazole Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The relevant NH or S was positioned to eclipse the tetrahydroisoquinoline nitrogen at the start of each energy minimization during which its coordinates were fixed. Two poses were generated for each ligand (in each case, pose 1 inherits the pucker of a chromane lacking a configuration lock such as methoxy and is the more probable binding mode). The PDB file associated with this submission contains the following: [1] P0157 A chain [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-4] Binding modes predicted for MAT-POS-4223bc15-23 [5-6] Binding modes predicted for EDJ-MED-fa7708b3-2 [7-12] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.122109097,0.23155572,2,,14/06/2021,,,-1,7,FALSE,620,3,2127,317,317,MANUAL_POSSIBLY,17.91101149,14.07430414,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-1,ALF-EVA-0e90125c,O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CCCN2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.390030056,0.2869663,2,,14/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-2,ALF-EVA-0e90125c,CN1CCCC1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.37178164,0.2763076,2,,14/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-3,ALF-EVA-0e90125c,O=C1CC(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.726543961,0.3818127,3,,15/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-4,ALF-EVA-0e90125c,CN(C)CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.198777121,0.23475306,2,,15/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-5,ALF-EVA-0e90125c,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cnco2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.414473007,0.24007678,2,,15/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-6,ALF-EVA-0e90125c,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)Cc2nnco2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.489334562,0.34160075,3,,15/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-7,ALF-EVA-0e90125c,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)Cc2nnc[nH]2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.585966141,0.24165528,2,,15/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-8,ALF-EVA-0e90125c,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2cocn2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.462756954,0.23782276,2,,15/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALF-EVA-0e90125c-9,ALF-EVA-0e90125c,O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)Cc2ccc(Cl)cc21,,Alfie Brennan,FALSE,FALSE,FALSE,FALSE,FALSE,"Designed using Evariste's proprietary design platform Frobenius. Coupled NH core to in stock aldehydes and carboxylic acids from Enamine, and (possibly not in stock but still commerically available) sulfonyl chlorides from chemspace",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194562244,0.23201099,2,,15/06/2021,,,-1,7,FALSE,88,9,234,33,33,MANUAL,14.99515152,13.06762727,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1a13cd81-1,MAT-POS-1a13cd81,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CS(=O)(=O)Cc4ccc(Br)cc43)c2c1,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,Br version of ALP-POS-e6e0c683-4 for easier synthesis,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.369383035,0.4791472,5,,15/06/2021,,,-1,7,FALSE,862,1,55,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-54fbebd8-1,EDJ-MED-54fbebd8,CNS(=O)(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-4223bc15-23 modulating internal hydrogen bond proposed from x-ray. Avoid over acidifying the pendant NH to prevent zwitterion formation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.190516834,0.20690636,1,,15/06/2021,,,-1,7,FALSE,770,5,158,20,20,MANUAL_POSSIBLY,12.38,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-54fbebd8-2,EDJ-MED-54fbebd8,CNC(=O)CCN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-4223bc15-23 modulating internal hydrogen bond proposed from x-ray. Avoid over acidifying the pendant NH to prevent zwitterion formation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.912507553,0.20135455,1,,15/06/2021,,,-1,7,FALSE,770,5,158,20,20,MANUAL_POSSIBLY,12.38,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-54fbebd8-3,EDJ-MED-54fbebd8,O=C(CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-4223bc15-23 modulating internal hydrogen bond proposed from x-ray. Avoid over acidifying the pendant NH to prevent zwitterion formation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.879806812,0.20122893,1,,15/06/2021,,,-1,7,FALSE,770,5,158,20,20,MANUAL_POSSIBLY,12.38,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-54fbebd8-4,EDJ-MED-54fbebd8,N#CCNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-4223bc15-23 modulating internal hydrogen bond proposed from x-ray. Avoid over acidifying the pendant NH to prevent zwitterion formation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.022344212,0.20583595,1,,15/06/2021,,,-1,7,FALSE,770,5,158,20,20,MANUAL_POSSIBLY,12.38,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-54fbebd8-5,EDJ-MED-54fbebd8,CS(=O)(=O)CNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-4223bc15-23 modulating internal hydrogen bond proposed from x-ray. Avoid over acidifying the pendant NH to prevent zwitterion formation,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.12546549,0.29433757,2,,15/06/2021,,,-1,7,FALSE,770,5,158,20,20,MANUAL_POSSIBLY,12.38,16.5642913,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-af70882d-1,PET-UNK-af70882d,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,FALSE,"The 4 designs in this submission are derived from MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 each of which is about 4-fold more potent than MAT-POS-dd3ad2b5-4. While I’ve not been able to use the Mpro-P1007 crystal structure to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12, I would consider Design 1 as an obvious target for synthesis with which to follow up the activity of these two inhibitors. If, as I suspect, the nitrile groups of MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 are directed toward solvent then Design 2 would be an appropriate target for synthesis (lower molecular weight and less lipophilic with the sulfonyl group preventing significant ionization of the tertiary amine). Design 3 is the tertiary amine analog of Design 1 and I’ve also included the methoxy as Design 4 I have not (yet) been able to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12 so there is no PDB file associated with this submission.",0.0977,7.010105436,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.429066357,0.23443271,2,16/06/2021,16/06/2021,08/09/2021,20/10/2021,8,7,FALSE,620,5,1991,827,,MANUAL_POSSIBLY,290.6978194,56.84779032,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-af70882d-2,PET-UNK-af70882d,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CN2CCC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 4 designs in this submission are derived from MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 each of which is about 4-fold more potent than MAT-POS-dd3ad2b5-4. While I’ve not been able to use the Mpro-P1007 crystal structure to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12, I would consider Design 1 as an obvious target for synthesis with which to follow up the activity of these two inhibitors. If, as I suspect, the nitrile groups of MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 are directed toward solvent then Design 2 would be an appropriate target for synthesis (lower molecular weight and less lipophilic with the sulfonyl group preventing significant ionization of the tertiary amine). Design 3 is the tertiary amine analog of Design 1 and I’ve also included the methoxy as Design 4 I have not (yet) been able to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12 so there is no PDB file associated with this submission",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.318937341,0.31192315,3,,16/06/2021,,,-1,7,FALSE,620,5,989,152,152,MANUAL_POSSIBLY,18.77563218,13.96134138,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-af70882d-3,PET-UNK-af70882d,CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 4 designs in this submission are derived from MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 each of which is about 4-fold more potent than MAT-POS-dd3ad2b5-4. While I’ve not been able to use the Mpro-P1007 crystal structure to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12, I would consider Design 1 as an obvious target for synthesis with which to follow up the activity of these two inhibitors. If, as I suspect, the nitrile groups of MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 are directed toward solvent then Design 2 would be an appropriate target for synthesis (lower molecular weight and less lipophilic with the sulfonyl group preventing significant ionization of the tertiary amine). Design 3 is the tertiary amine analog of Design 1 and I’ve also included the methoxy as Design 4 I have not (yet) been able to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12 so there is no PDB file associated with this submission",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.314959029,0.28141773,2,,16/06/2021,,,-1,7,FALSE,620,5,989,152,152,MANUAL_POSSIBLY,18.77563218,13.96134138,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-af70882d-4,PET-UNK-af70882d,COCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 4 designs in this submission are derived from MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 each of which is about 4-fold more potent than MAT-POS-dd3ad2b5-4. While I’ve not been able to use the Mpro-P1007 crystal structure to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12, I would consider Design 1 as an obvious target for synthesis with which to follow up the activity of these two inhibitors. If, as I suspect, the nitrile groups of MAT-POS-dc2604c4-1 and MAT-POS-4223bc15-12 are directed toward solvent then Design 2 would be an appropriate target for synthesis (lower molecular weight and less lipophilic with the sulfonyl group preventing significant ionization of the tertiary amine). Design 3 is the tertiary amine analog of Design 1 and I’ve also included the methoxy as Design 4 I have not (yet) been able to generate plausible binding modes for MAT-POS-dc2604c4-1 or MAT-POS-4223bc15-12 so there is no PDB file associated with this submission",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.294938733,0.262756,2,,16/06/2021,,,-1,7,FALSE,620,5,989,152,152,MANUAL_POSSIBLY,18.77563218,13.96134138,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-1,WIL-UNI-d4749f31,Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.271508441,0,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-2,WIL-UNI-d4749f31,O=C(Nc1ccc2c(=O)cc[nH]c2c1)c1ccc2ccncc2c1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.187365771,0.0540793,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-3,WIL-UNI-d4749f31,Cc1cn2ccc(C(=O)Nc3nc(-c4cnn(C)c4)cs3)cc2n1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.610470262,0.054560322,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-4,WIL-UNI-d4749f31,O=C(Cc1c[nH]c2cc(Cl)ccc12)Nc1cccc2[nH]c(=O)[nH]c12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.397933807,0,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-5,WIL-UNI-d4749f31,Cc1nnc(CNc2ccc3nnc(-c4ccccc4)n3n2)o1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.438556063,0,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-6,WIL-UNI-d4749f31,CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.670153463,0.05397558,0,,16/06/2021,,,-1,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-7,WIL-UNI-d4749f31,CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning.,,,,,,,,,,FALSE,FALSE,2.257811046,0,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,99,37,37,MANUAL_POSSIBLY,10.40157895,19.64919474,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-8,WIL-UNI-d4749f31,Cc1cc(N2CCC(C)N(Cc3ccccc3)CC2)n2ncnc2n1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.849250408,0,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-9,WIL-UNI-d4749f31,O=C(Nc1nn2cnnc2s1)c1csc(-c2ccccc2)n1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.475799097,0.083385184,1,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-10,WIL-UNI-d4749f31,Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.733395717,0,0,,16/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-11,WIL-UNI-d4749f31,N#CCc1cccc(NC(=O)c2cnn3cc(Br)cnc23)n1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.712947533,0.05396123,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-12,WIL-UNI-d4749f31,Cc1ccc(Br)nc1C(=O)NC(C)c1nnc2c(=O)[nH]ccn12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.482520729,0,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-13,WIL-UNI-d4749f31,O=C(NNc1nc(Br)cn2ccnc12)c1nccn2ccnc12,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.165148728,0.053929396,0,,17/06/2021,,,-1,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-14,WIL-UNI-d4749f31,O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.664231266,0.05317621,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-15,WIL-UNI-d4749f31,Cc1cc(C(=O)Nc2cnc3nccn3c2)nn1-c1ccc(F)cc1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.476978159,0,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-16,WIL-UNI-d4749f31,Cn1ccn2c(CNC(=O)c3ccc4ncsc4c3)nnc2c1=O,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.686545847,0.052884884,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-17,WIL-UNI-d4749f31,Cn1c(NC(=O)Cc2csc3nccn23)nc2ccc(F)cc21,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.727360053,0,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-18,WIL-UNI-d4749f31,O=C(N/N=c1\cc[nH]c2ccccc12)c1ccc2ncccc2c1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.416714494,0,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-19,WIL-UNI-d4749f31,Cc1cc(O)c2cc(NC(=O)c3cnn4ccc(C)nc34)ccc2n1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.497042785,0,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-20,WIL-UNI-d4749f31,Cc1cccc2ncnc(NC(C)c3ccc4[nH]c(=O)[nH]c4c3)c12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.923713801,0.12353332,0,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-21,WIL-UNI-d4749f31,Cc1[nH]c2ccccc2c1C(=O)NNc1nc2cccnc2s1,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.41513564,0.053706005,0,,17/06/2021,,,-1,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-22,WIL-UNI-d4749f31,O=C(Nc1cnc2nccn2c1)c1cn2c(Br)cnc2s1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.16669381,0.08633464,1,,17/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-23,WIL-UNI-d4749f31,O=C(Nc1cccc2nccnc12)c1c[nH]c2cc([N+](=O)[O-])ccc12,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.302510852,0.05450175,0,,17/06/2021,,,-1,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-24,WIL-UNI-d4749f31,Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.441543544,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-25,WIL-UNI-d4749f31,c1ccc2oc(C3CCCN(Cc4cnc5cnccn45)C3)nc2c1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.067676153,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-26,WIL-UNI-d4749f31,Cn1cnnc1-c1cccc(NS(=O)(=O)c2c(Cl)nc3sccn23)c1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.750825234,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-27,WIL-UNI-d4749f31,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.245602482,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-28,WIL-UNI-d4749f31,CC(NC(=O)c1c(Cl)nc2ccccn12)c1nnc2ccccn12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.004705775,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-29,WIL-UNI-d4749f31,CC(NC(=O)c1nccc2cccnc12)c1ccc2[nH]c(=O)oc2c1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.969004307,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-30,WIL-UNI-d4749f31,Cc1noc2ncc(CNc3ccc(-c4nnnn4C)cc3)cc12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.532665112,0.055278607,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-31,WIL-UNI-d4749f31,CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C,,William Mccorkindale,TRUE,TRUE,TRUE,FALSE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.911552357,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-32,WIL-UNI-d4749f31,c1cc(CN2CCCC(c3nnc4ccccn34)C2)n2ccnc2c1,,William Mccorkindale,TRUE,TRUE,TRUE,FALSE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.056530922,0.12314914,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-33,WIL-UNI-d4749f31,Cc1nc2sccn2c1CN(C)C(=O)c1cn2ccccc2n1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.756105507,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-34,WIL-UNI-d4749f31,CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.340297687,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-35,WIL-UNI-d4749f31,CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.118276606,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-36,WIL-UNI-d4749f31,Cc1csc2ncc(C(=O)Nc3cccc4ncccc34)c(=O)n12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning.,,,,,,,,,,FALSE,FALSE,2.332136483,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,99,37,37,MANUAL_POSSIBLY,10.40157895,19.64919474,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-37,WIL-UNI-d4749f31,O=C(NNc1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.371137859,0,0,,18/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-38,WIL-UNI-d4749f31,O=C(Nc1cccc2cc[nH]c12)c1cccc2[nH]c(=O)oc12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.523719271,0.05482794,0,,19/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-39,WIL-UNI-d4749f31,Cn1c(NC(=O)c2cccnc2-n2cccn2)nc2cc(F)ccc21,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.418716621,0,0,,19/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-40,WIL-UNI-d4749f31,Cc1nn2c(CNc3ccc(Cn4cncn4)cc3)c(C)nc2s1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.627770386,0,0,,19/06/2021,,13/09/2021,8,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-41,WIL-UNI-d4749f31,CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.013111104,0.19999059,1,,19/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-42,WIL-UNI-d4749f31,Cc1nc2cc(C(=O)NNc3nc4ccncc4s3)ccc2o1,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.519368246,0.053716414,0,,19/06/2021,,13/09/2021,8,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-43,WIL-UNI-d4749f31,Cc1nn(C)c2nc(Cl)cc(NNC(=O)c3ccnc4[nH]nnc34)c12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.221506707,0,0,,19/06/2021,,29/07/2021,7,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-44,WIL-UNI-d4749f31,COc1ccc(CNCCc2cn3ccsc3n2)cc1OC(F)F,,William Mccorkindale,TRUE,FALSE,FALSE,FALSE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,2.494569928,0.08901018,1,,19/06/2021,,,-1,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-d4749f31-45,WIL-UNI-d4749f31,CC(NC(=O)c1ccc2oc(=S)[nH]c2c1)c1nnc2ccccn12,,William Mccorkindale,TRUE,TRUE,TRUE,TRUE,FALSE,Fragment expansion using machine learning,,,,,,,,,,FALSE,FALSE,3.067747915,0,0,,19/06/2021,,13/09/2021,8,7,FALSE,104,47,43,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-04c5403f-1,RAL-THA-04c5403f,O=C(Nc1cncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,Isoquinoline replacements,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.945667057,0.18081345,1,,19/06/2021,,,-1,7,FALSE,217,1,27,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1f3c8e6f-1,MAT-POS-1f3c8e6f,Cc1cc(N)ncc1NC(=O)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Unregistered compound included in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.87596613,0,0,,19/06/2021,,15/06/2021,7,7,FALSE,862,1,51,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-a7639856-1,PET-UNK-a7639856,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDG-MED-10fcb19e-1 (IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 also has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2 Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDG-MED-10fcb19e-1 [4-6] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.524791866,0.39641955,3,,19/06/2021,,,-1,7,FALSE,620,3,1028,153,153,MANUAL_POSSIBLY,12.93881988,14.87897702,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-a7639856-2,PET-UNK-a7639856,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDG-MED-10fcb19e-1 (IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 also has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2 Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDG-MED-10fcb19e-1 [4-6] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555323413,0.47003198,5,,19/06/2021,,,-1,7,FALSE,620,3,1028,153,153,MANUAL_POSSIBLY,12.93881988,14.87897702,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-a7639856-3,PET-UNK-a7639856,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDG-MED-10fcb19e-1 (IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 also has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2 Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDG-MED-10fcb19e-1 [4-6] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.682961868,0.38573372,4,,19/06/2021,,,-1,7,FALSE,620,3,1028,153,153,MANUAL_POSSIBLY,12.93881988,14.87897702,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d899bab6-1,PET-UNK-d899bab6,CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,Peter Kenny,FALSE,TRUE,TRUE,TRUE,TRUE,The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-5] Binding modes predicted for Designs 1-3.,0.729,6.137272472,,P2201,P2201,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.17202941,0.16943075,2,20/06/2021,20/06/2021,25/08/2021,29/09/2021,8,7,FALSE,620,4,2925,1216,,MANUAL_POSSIBLY,443.4619796,76.73246296,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d899bab6-2,PET-UNK-d899bab6,CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.394576511,0.24429779,3,,20/06/2021,,,-1,7,FALSE,620,4,1456,210,210,MANUAL_POSSIBLY,20.26279279,14.22021351,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d899bab6-3,PET-UNK-d899bab6,CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.420942532,0.24257079,3,,20/06/2021,,,-1,7,FALSE,620,4,1456,210,210,MANUAL_POSSIBLY,20.26279279,14.22021351,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ee8352fa-1,PET-UNK-ee8352fa,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the chromane P2 group with and without the methoxy configurational lock. The designs use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.403381126,0.43080547,3,,20/06/2021,,,-1,7,FALSE,620,6,1666,245,245,MANUAL,17.97817829,13.8655186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ee8352fa-2,PET-UNK-ee8352fa,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the chromane P2 group with and without the methoxy configurational lock. The designs use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.579209521,0.46956137,5,,20/06/2021,,,-1,7,FALSE,620,6,1666,245,245,MANUAL,17.97817829,13.8655186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ee8352fa-3,PET-UNK-ee8352fa,CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the chromane P2 group with and without the methoxy configurational lock. The designs use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.609796885,0.4689599,5,,20/06/2021,,,-1,7,FALSE,620,6,1666,245,245,MANUAL,17.97817829,13.8655186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ee8352fa-4,PET-UNK-ee8352fa,CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the chromane P2 group with and without the methoxy configurational lock. The designs use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.977408653,0.24075508,2,,20/06/2021,,,-1,7,FALSE,620,6,1666,245,245,MANUAL,17.97817829,13.8655186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ee8352fa-5,PET-UNK-ee8352fa,CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the chromane P2 group with and without the methoxy configurational lock. The designs use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.171177412,0.315431,3,,20/06/2021,,,-1,7,FALSE,620,6,1666,245,245,MANUAL,17.97817829,13.8655186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ee8352fa-6,PET-UNK-ee8352fa,CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the chromane P2 group with and without the methoxy configurational lock. The designs use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.197228034,0.31836537,3,,21/06/2021,,,-1,7,FALSE,620,6,1666,245,245,MANUAL,17.97817829,13.8655186,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7bb24635-1,PET-UNK-7bb24635,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the cyclic sulfone P2 group with and without the methoxy configurational lock. The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.630037902,0.47720993,4,,21/06/2021,,,-1,7,FALSE,620,6,1692,249,249,MANUAL,18.15805344,13.87910611,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7bb24635-2,PET-UNK-7bb24635,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the cyclic sulfone P2 group with and without the methoxy configurational lock. The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.795980722,0.4743311,5,,21/06/2021,,,-1,7,FALSE,620,6,1692,249,249,MANUAL,18.15805344,13.87910611,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7bb24635-3,PET-UNK-7bb24635,CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the cyclic sulfone P2 group with and without the methoxy configurational lock. The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.826852928,0.4703318,5,,21/06/2021,,,-1,7,FALSE,620,6,1692,249,249,MANUAL,18.15805344,13.87910611,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7bb24635-4,PET-UNK-7bb24635,CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the cyclic sulfone P2 group with and without the methoxy configurational lock. The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.294682522,0.4205512,3,,21/06/2021,,,-1,7,FALSE,620,6,1692,249,249,MANUAL,18.15805344,13.87910611,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7bb24635-5,PET-UNK-7bb24635,CN(C)c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the cyclic sulfone P2 group with and without the methoxy configurational lock. The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.47487905,0.39904687,5,,21/06/2021,,,-1,7,FALSE,620,6,1692,249,249,MANUAL,18.15805344,13.87910611,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7bb24635-6,PET-UNK-7bb24635,CN(C)c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 6 designs in this submission link each of the 3 P1 groups of the PET-UNK-d899bab6 submission to the cyclic sulfone P2 group with and without the methoxy configurational lock. The designs in this submission use the electron-releasing dimethylamino group to increase the hydrogen bond basicity of the P1 aromatic nitrogen that accepts a hydrogen bond from the protein. Protonation of Design 1 is a potential concern (pKa of 6-aminoisoquinoline is 7. 2; see https://doi. org/10. 1021/jo00972a031 ) although the C4-amido substituent may be sufficiently electron-withdrawing to counteract this tendency. Design 2 places a fluorine at C7 (potential to protect against metabolism) next to the electron-releasing dimethylamino substituent at C6 (which has the potential to counteract the slight potency-weakening effect of the C7 fluoro) and the P1 group can be seen as analogous to the P1 group of PET-UNK-b38839dc-1. Design 3 substitutes C7 of Design 1 with nitrogen (potential to protect against metabolism) and the electron-releasing dimethylamino substituent at C6 has the potential to counteract the potency-weakening effect that has been observed for 7-aza substitution. The P1 group of Design 3 can be regarded as analogous to the P1 groups of the methoxynaphthyridine PET-UNK-f4e47ebd-1 and the pyrazolopyridine RUB-POS-1325a9ea-14. Designs 4-6 are the des-methoxy analogs of Designs 1-3 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.503646625,0.43276897,5,,21/06/2021,,,-1,7,FALSE,620,6,1692,249,249,MANUAL,18.15805344,13.87910611,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-eb111c00-2,EDJ-MED-eb111c00,COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of MIC-UNK-91acba05-1 to improve solubility and potency.,0.267,6.573488739,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.979049364,0.2936377,2,22/06/2021,22/06/2021,25/06/2021,01/09/2021,8,7,FALSE,770,3,68,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-eb111c00-3,EDJ-MED-eb111c00,O=C(Nc1cncc2ccccc12)C1CN(CC2CC2)C(=O)c2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of MIC-UNK-91acba05-1 to improve solubility and potency.,0.381,6.419075024,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.023370402,0.29502553,2,22/06/2021,22/06/2021,25/06/2021,18/08/2021,7,7,FALSE,770,3,68,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-eb111c00-4,EDJ-MED-eb111c00,CS(=O)(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Analogues of MIC-UNK-91acba05-1 to improve solubility and potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.192679301,0.41801473,4,,22/06/2021,25/06/2021,,-1,7,FALSE,770,3,68,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c7fc9efa-1,EDJ-MED-c7fc9efa,O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,MAT-POS-199e2e7c-1 has an enzyme IC50 of 5uM which as a m-Cl phenyl acetic acid derivative is in the top quarter. These analogues should be both more potent and as or more metabolically stable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.222527848,0.27050596,2,,22/06/2021,,,-1,7,FALSE,770,4,195,33,33,MANUAL_POSSIBLY,14.16555556,11.70366667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c7fc9efa-2,EDJ-MED-c7fc9efa,CN1CC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c2C1=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,MAT-POS-199e2e7c-1 has an enzyme IC50 of 5uM which as a m-Cl phenyl acetic acid derivative is in the top quarter. These analogues should be both more potent and as or more metabolically stable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.225335456,0.28887743,2,,22/06/2021,,,-1,7,FALSE,770,4,195,33,33,MANUAL_POSSIBLY,14.16555556,11.70366667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c7fc9efa-3,EDJ-MED-c7fc9efa,O=C1NCC(C(=O)Nc2cncc3c2COC3)c2cccc(Cl)c21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,MAT-POS-199e2e7c-1 has an enzyme IC50 of 5uM which as a m-Cl phenyl acetic acid derivative is in the top quarter. These analogues should be both more potent and as or more metabolically stable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.458719153,0.3029374,2,,22/06/2021,,,-1,7,FALSE,770,4,195,33,33,MANUAL_POSSIBLY,14.16555556,11.70366667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c7fc9efa-4,EDJ-MED-c7fc9efa,CC1(C)Oc2cncc(NC(=O)C3CNC(=O)c4c(Cl)cccc43)c2O1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,MAT-POS-199e2e7c-1 has an enzyme IC50 of 5uM which as a m-Cl phenyl acetic acid derivative is in the top quarter. These analogues should be both more potent and as or more metabolically stable,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.505775764,0.45357114,5,,22/06/2021,,,-1,7,FALSE,770,4,195,33,33,MANUAL_POSSIBLY,14.16555556,11.70366667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d9f3798e-1,EDJ-MED-d9f3798e,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,EDG-MED-10fcb19e-1 has an IC50 of 145nM and the prospect of being more metabolically stable according to MedChemica MMPA analysis. Therefore make combination with more stable P2 groups,0.195,6.709965389,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.154961719,0.33369723,3,22/06/2021,22/06/2021,25/06/2021,21/07/2021,7,7,FALSE,770,3,186,27,27,MANUAL_POSSIBLY,13.57666667,12.7715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d9f3798e-2,EDJ-MED-d9f3798e,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,EDG-MED-10fcb19e-1 has an IC50 of 145nM and the prospect of being more metabolically stable according to MedChemica MMPA analysis. Therefore make combination with more stable P2 groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.44988817,0.39306402,3,,22/06/2021,,,-1,7,FALSE,770,3,186,27,27,MANUAL_POSSIBLY,13.57666667,12.7715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d9f3798e-3,EDJ-MED-d9f3798e,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,EDG-MED-10fcb19e-1 has an IC50 of 145nM and the prospect of being more metabolically stable according to MedChemica MMPA analysis. Therefore make combination with more stable P2 groups,0.204,6.690369833,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.310230388,0.41919547,4,22/06/2021,22/06/2021,25/06/2021,15/07/2021,7,7,FALSE,770,3,186,27,27,MANUAL_POSSIBLY,13.57666667,12.7715,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-09a29654-1,PET-UNK-09a29654,CN(c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-3 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with methoxy locking the configuration of the chiral center Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.425065862,0.38384485,3,,22/06/2021,,,-1,7,FALSE,620,6,1150,168,168,MANUAL_POSSIBLY,13.55792857,14.73687143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-09a29654-2,PET-UNK-09a29654,CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-3 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with methoxy locking the configuration of the chiral center Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.455944359,0.37351793,4,,22/06/2021,,,-1,7,FALSE,620,6,1150,168,168,MANUAL_POSSIBLY,13.55792857,14.73687143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-09a29654-3,PET-UNK-09a29654,CN(c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-3 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with methoxy locking the configuration of the chiral center Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.586861039,0.3738456,4,,22/06/2021,,,-1,7,FALSE,620,6,1150,168,168,MANUAL_POSSIBLY,13.55792857,14.73687143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-09a29654-4,PET-UNK-09a29654,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-3 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with methoxy locking the configuration of the chiral center Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.739138754,0.4860353,4,,22/06/2021,,,-1,7,FALSE,620,6,1150,168,168,MANUAL_POSSIBLY,13.55792857,14.73687143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-09a29654-5,PET-UNK-09a29654,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-3 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with methoxy locking the configuration of the chiral center Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.768357116,0.47037622,5,,22/06/2021,,,-1,7,FALSE,620,6,1150,168,168,MANUAL_POSSIBLY,13.55792857,14.73687143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-09a29654-6,PET-UNK-09a29654,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-3 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with methoxy locking the configuration of the chiral center Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-8] Binding modes predicted for Designs 1-6",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.88920434,0.47315356,5,,22/06/2021,,,-1,7,FALSE,620,6,1150,168,168,MANUAL_POSSIBLY,13.55792857,14.73687143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-1,PET-UNK-e9bc7c59,CN(c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.27440749,0.39039457,3,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-2,PET-UNK-e9bc7c59,CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.306004091,0.36105865,4,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-3,PET-UNK-e9bc7c59,CN(c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.441662366,0.3970714,4,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-4,PET-UNK-e9bc7c59,CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.259966212,0.35791555,3,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-5,PET-UNK-e9bc7c59,CN1C[C@@H](C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.290844708,0.36095244,4,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-6,PET-UNK-e9bc7c59,CN1C[C@@H](C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.42543027,0.37060094,4,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-7,PET-UNK-e9bc7c59,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.61326246,0.7077772,,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-8,PET-UNK-e9bc7c59,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.643122984,0.7501298,,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-9,PET-UNK-e9bc7c59,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.767691608,0.75556797,,,22/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-10,PET-UNK-e9bc7c59,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.599629076,0.77117556,,,23/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-11,PET-UNK-e9bc7c59,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.628847439,0.78675616,,,23/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-e9bc7c59-12,PET-UNK-e9bc7c59,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are derived from EDJ-MED-d9f3798e-1 (the original 6-methanesulfonamido isoquinoline EDG-MED-10fcb19e-1 exhibits IC50 = 150 nM for racemate). The sulfonamide NH hydrogen bond donor is capped with methyl in Design 1. For secondary amides, this transformation tends to result in increased aqueous solubility (see https://doi. org/10. 1016/j. bmcl. 2008. 12. 003 ; MedChemica may have analogous data for sulfonamides) and N-methylation of EDG-MED-10fcb19e-1 has the potential to increase potency (e. g. if binding restricts solvation of the sulfonamide NH). Design 2 substitutes with fluoro at C7 which may provide a degree of protection from metabolism. Design 3 combines Design 1 with Design 2. Designs 4-6 repeat the Design 1-3 sequence with the lactam N-methylated. Designs 7-12 repeat the Design 1-6 sequence with methoxy locking the configuration of the chiral center. Protein-ligand complexes (P0157 A chain from complex with Design 1) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.752631709,0.78756934,,,23/06/2021,,,-1,7,FALSE,620,12,1227,179,179,MANUAL_POSSIBLY,12.09627957,14.57637183,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PRA-UNK-83be99b4-1,PRA-UNK-83be99b4,*C[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,,Pramudito Emirald Sugiri,FALSE,FALSE,FALSE,FALSE,FALSE,Ivermectin.,,,,,,,,,,FALSE,FALSE,6.284293048,,,,23/06/2021,,,-1,7,FALSE,12,1,13,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DUR-UNK-9c20be0f-1,DUR-UNK-9c20be0f,C=CC(N)C1CCC(C)CC(CC(=C)C)OC1C,,Durgesh Barhate,FALSE,FALSE,FALSE,FALSE,FALSE,High electron crowd groups and N group to balance the molecule but with good binding to M pro sites.,,,,,,,,,,FALSE,FALSE,4.609320042,0.9441838,,,23/06/2021,,,-1,7,FALSE,1,1,102,19,19,MANUAL_POSSIBLY,6.083333333,10.77916667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8695a11f-1,MAT-POS-8695a11f,O=C1N(c2cncc3ccccc23)CC[C@@]1(O)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Previously unregistered compounds in latest shipment,,,,P1701,P1701,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.00126029,0,0,,23/06/2021,,23/06/2021,7,7,FALSE,862,3,54,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8695a11f-2,MAT-POS-8695a11f,O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.070092151,0.2994523,2,,23/06/2021,,23/06/2021,7,7,FALSE,862,3,54,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8695a11f-3,MAT-POS-8695a11f,O=C1N(c2cncc3ccccc23)CC[C@]1(O)c1cccc(Cl)c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds in latest shipment,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.00126029,0,0,,23/06/2021,,23/06/2021,7,7,FALSE,862,3,54,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-9041a04d-1,RAL-THA-9041a04d,O=C(Nc1cncn1-c1ccccn1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,"Isoquinoline replacement by imidazolyl-pyridine, imidazolyl-pyrimidine and imidazolyl-pyrazine.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.105715319,0.23093335,1,,23/06/2021,25/06/2021,,-1,7,FALSE,217,7,98,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-9041a04d-2,RAL-THA-9041a04d,O=C(Nc1cncn1-c1ccncn1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacement by imidazolyl-pyridine, imidazolyl-pyrimidine and imidazolyl-pyrazine.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.268198986,0.23139885,1,,23/06/2021,,,-1,7,FALSE,217,7,98,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-9041a04d-3,RAL-THA-9041a04d,O=C(Nc1cncn1-c1cncnc1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacement by imidazolyl-pyridine, imidazolyl-pyrimidine and imidazolyl-pyrazine.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.340639028,0.23149607,1,,23/06/2021,,,-1,7,FALSE,217,7,98,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-9041a04d-4,RAL-THA-9041a04d,O=C(Nc1cncn1-c1cccnc1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,"Isoquinoline replacement by imidazolyl-pyridine, imidazolyl-pyrimidine and imidazolyl-pyrazine.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.139270429,0.23116614,1,,23/06/2021,25/06/2021,,-1,7,FALSE,217,7,98,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-9041a04d-5,RAL-THA-9041a04d,O=C(Nc1cncn1-c1ccncc1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,TRUE,FALSE,FALSE,FALSE,"Isoquinoline replacement by imidazolyl-pyridine, imidazolyl-pyrimidine and imidazolyl-pyrazine.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.149412263,0.23148394,1,,23/06/2021,25/06/2021,,-1,7,FALSE,217,7,98,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-9041a04d-6,RAL-THA-9041a04d,O=C(Nc1cncn1-c1ncccn1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacement by imidazolyl-pyridine, imidazolyl-pyrimidine and imidazolyl-pyrazine.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204652726,0.2317532,1,,23/06/2021,,,-1,7,FALSE,217,7,98,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-9041a04d-7,RAL-THA-9041a04d,O=C(Nc1cncn1-c1cnccn1)[C@@H]1CCOc2ccc(Cl)cc21,,Ralph Robinson,FALSE,FALSE,FALSE,FALSE,FALSE,"Isoquinoline replacement by imidazolyl-pyridine, imidazolyl-pyrimidine and imidazolyl-pyrazine.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.269018375,0.23120682,1,,23/06/2021,,,-1,7,FALSE,217,7,98,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-1cbc2fae-1,ALP-POS-1cbc2fae,CC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Adding Me and Et to the quaternary carbon in the sulphonamide designs, as suggested by Ben P. in the design meeting on 24/06/2021",0.263,6.580044252,,P2036,P2036,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.451173972,0.29668993,2,24/06/2021,24/06/2021,25/06/2021,01/09/2021,8,7,FALSE,893,2,131,25,25,MANUAL_POSSIBLY,10.902,13.0873,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-1cbc2fae-2,ALP-POS-1cbc2fae,CCC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,"Adding Me and Et to the quaternary carbon in the sulphonamide designs, as suggested by Ben P. in the design meeting on 24/06/2021",0.0876,7.057495894,,P2381,P2381,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.510459009,0.29384065,2,24/06/2021,24/06/2021,25/06/2021,28/10/2021,8,7,FALSE,893,2,131,25,25,MANUAL_POSSIBLY,10.902,13.0873,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dd2a8363-1,EDJ-MED-dd2a8363,O=C1NCC(C(=O)Nc2cnn3ccccc23)c2cc(Cl)ccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,JIN-POS-6dc588a4-9 shows enhanced metabolic stability as measured by iv cassette dosing with opportunity to increase potency by substitution. Generate analogues with higher potency P2 groups and substituted pyrazolopyridines,7.09,5.149353765,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.122727179,0.2854578,2,24/06/2021,24/06/2021,25/06/2021,21/07/2021,7,7,FALSE,770,5,227,28,28,MANUAL_POSSIBLY,21.25247312,15.10493011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dd2a8363-2,EDJ-MED-dd2a8363,O=C(Nc1cnn2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,JIN-POS-6dc588a4-9 shows enhanced metabolic stability as measured by iv cassette dosing with opportunity to increase potency by substitution. Generate analogues with higher potency P2 groups and substituted pyrazolopyridines,3.89,5.410050399,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.298552357,0.2991523,2,24/06/2021,24/06/2021,25/06/2021,15/07/2021,7,7,FALSE,770,5,227,28,28,MANUAL_POSSIBLY,21.25247312,15.10493011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dd2a8363-3,EDJ-MED-dd2a8363,O=C1NCC(C(=O)Nc2cnn3c2CCCC3)c2cc(Cl)ccc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,JIN-POS-6dc588a4-9 shows enhanced metabolic stability as measured by iv cassette dosing with opportunity to increase potency by substitution. Generate analogues with higher potency P2 groups and substituted pyrazolopyridines,30.5,4.515700161,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.325180022,0.28712058,2,24/06/2021,24/06/2021,25/06/2021,21/07/2021,7,7,FALSE,770,5,227,28,28,MANUAL_POSSIBLY,21.25247312,15.10493011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dd2a8363-4,EDJ-MED-dd2a8363,Cc1cccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,JIN-POS-6dc588a4-9 shows enhanced metabolic stability as measured by iv cassette dosing with opportunity to increase potency by substitution. Generate analogues with higher potency P2 groups and substituted pyrazolopyridines,2.4,5.619788758,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.241455499,0.32561308,3,24/06/2021,24/06/2021,25/06/2021,05/08/2021,7,7,FALSE,770,5,227,28,28,MANUAL_POSSIBLY,21.25247312,15.10493011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dd2a8363-5,EDJ-MED-dd2a8363,COc1ccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,JIN-POS-6dc588a4-9 shows enhanced metabolic stability as measured by iv cassette dosing with opportunity to increase potency by substitution. Generate analogues with higher potency P2 groups and substituted pyrazolopyridines,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.195832352,0.33099723,3,,24/06/2021,,,-1,7,FALSE,770,5,227,28,28,MANUAL_POSSIBLY,21.25247312,15.10493011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b24713dc-1,EDJ-MED-b24713dc,Cc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,More stable imidazopyridine Me scan for potency.,19.6,4.707743929,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.278197467,0.08177227,1,25/06/2021,25/06/2021,25/06/2021,28/07/2021,7,7,FALSE,770,4,50,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b24713dc-2,EDJ-MED-b24713dc,Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,More stable imidazopyridine Me scan for potency.,5.54,5.256490235,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.315429774,0.08185844,1,25/06/2021,25/06/2021,25/06/2021,21/07/2021,7,7,FALSE,770,4,50,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b24713dc-3,EDJ-MED-b24713dc,Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,More stable imidazopyridine Me scan for potency.,9.01,5.045275209,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.235099005,0.08188653,1,25/06/2021,25/06/2021,25/06/2021,28/07/2021,7,7,FALSE,770,4,50,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b24713dc-4,EDJ-MED-b24713dc,Cc1cccn2c(NC(=O)Cc3cccc(Cl)c3)cnc12,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,More stable imidazopyridine Me scan for potency.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.216157467,0.053352207,0,,25/06/2021,,,-1,7,FALSE,770,4,50,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-22e8b45a-4,MAT-POS-22e8b45a,CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Comparison to compounds already made with sulfone on the isoquinoline 6 position,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.251629605,0.3312091,2,,25/06/2021,25/06/2021,,-1,7,FALSE,862,1,82,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-1,PET-UNK-fe31e24a,COc1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.992732929,0.27570844,2,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-2,PET-UNK-fe31e24a,CN(C)c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.133188123,0.35858926,3,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-3,PET-UNK-fe31e24a,COc1ccc2cncc(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.369755234,0.65196055,,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-4,PET-UNK-fe31e24a,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.496608972,0.70950145,,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-5,PET-UNK-fe31e24a,COc1ccc2cncc(NC(=O)[C@@H]3CN(C)C(=O)c4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.976176244,0.2886089,2,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-6,PET-UNK-fe31e24a,CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)C)cc23)c2cc(Cl)ccc2C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.115315001,0.35820344,3,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-7,PET-UNK-fe31e24a,COc1ccc2cncc(NC(=O)[C@]3(OC)CN(C)C(=O)c4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.353222159,0.7252319,,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe31e24a-8,PET-UNK-fe31e24a,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CN(C)C(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The 8 designs in this submission combine 2 electron-releasing substituents (dimethylamino; methoxy) at C6 of the P1 isoquinoline with 4 P2 lactam variations (NH/N-methyl; with/without methoxy conformational lock) to see if any of these modifications lead to improved potency, antiviral activity or ADME relative to parent compound MIC-UNK-91acba05-1 Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Design 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.479172785,0.75627553,,,25/06/2021,,,-1,7,FALSE,620,8,624,86,86,MANUAL_POSSIBLY,24.3422449,16.05649184,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7279c968-1,PET-UNK-7279c968,Cn1ncc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.369973159,0.31219888,3,,25/06/2021,,,-1,7,FALSE,620,7,1450,221,221,MANUAL_POSSIBLY,15.36623271,13.73046013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7279c968-2,PET-UNK-7279c968,O=C1NC[C@@H](C(=O)Nc2cncc3cn[nH]c23)c2cc(Cl)ccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.308012798,0.30338448,2,,26/06/2021,,,-1,7,FALSE,620,7,1450,221,221,MANUAL_POSSIBLY,15.36623271,13.73046013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7279c968-3,PET-UNK-7279c968,O=C1NC[C@@H](C(=O)Nc2cncc3sccc23)c2cc(Cl)ccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204590056,0.31743807,2,,26/06/2021,,,-1,7,FALSE,620,7,1450,221,221,MANUAL_POSSIBLY,15.36623271,13.73046013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7279c968-5,PET-UNK-7279c968,O=C1NC[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.031066864,0.28563082,2,,26/06/2021,,,-1,7,FALSE,620,7,1450,221,221,MANUAL_POSSIBLY,15.36623271,13.73046013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7279c968-6,PET-UNK-7279c968,COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.26337129,0.36466354,4,,26/06/2021,,,-1,7,FALSE,620,7,1450,221,221,MANUAL_POSSIBLY,15.36623271,13.73046013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7279c968-7,PET-UNK-7279c968,CN(C)c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.347442456,0.35834637,4,,26/06/2021,,,-1,7,FALSE,620,7,1450,221,221,MANUAL_POSSIBLY,15.36623271,13.73046013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7279c968-9,PET-UNK-7279c968,CN(C)c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.320068847,0.36074048,4,,26/06/2021,,,-1,7,FALSE,620,7,1450,221,221,MANUAL_POSSIBLY,15.36623271,13.73046013,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f9b7ae87-1,PET-UNK-f9b7ae87,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.742190976,0.681459,,,26/06/2021,,,-1,7,FALSE,620,7,1573,239,239,MANUAL_POSSIBLY,15.10425397,13.59598349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f9b7ae87-2,PET-UNK-f9b7ae87,CO[C@@]1(C(=O)Nc2cncc3cn[nH]c23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.690329026,0.6711408,,,26/06/2021,,,-1,7,FALSE,620,7,1573,239,239,MANUAL_POSSIBLY,15.10425397,13.59598349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f9b7ae87-3,PET-UNK-f9b7ae87,CO[C@@]1(C(=O)Nc2cncc3sccc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.593894307,0.68253255,,,26/06/2021,,,-1,7,FALSE,620,7,1573,239,239,MANUAL_POSSIBLY,15.10425397,13.59598349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f9b7ae87-5,PET-UNK-f9b7ae87,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415271083,0.65270436,,,26/06/2021,,,-1,7,FALSE,620,7,1573,239,239,MANUAL_POSSIBLY,15.10425397,13.59598349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f9b7ae87-6,PET-UNK-f9b7ae87,COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.623891257,0.72835374,,,26/06/2021,,,-1,7,FALSE,620,7,1573,239,239,MANUAL_POSSIBLY,15.10425397,13.59598349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f9b7ae87-7,PET-UNK-f9b7ae87,CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.698110071,0.7683392,,,27/06/2021,,,-1,7,FALSE,620,7,1573,239,239,MANUAL_POSSIBLY,15.10425397,13.59598349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f9b7ae87-9,PET-UNK-f9b7ae87,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the lactam P2 subsituent of MIC-UNK-91acba05-1 with 9 variations of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 of isoquinoline while minimizing loss of potency. Each design in this submission is a methoxy analog (configurational lock) of a design in the PET-UNK-7279c968 submission. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Design 5 (fluoro at C7 of IQ: obvious modification to block metabolism and loss of potency likely to be small). Designs 6/7 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 8/9 (combine electron-withdrawing C6 substituent with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-11] Designs 1-9,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.667842732,0.7316034,,,27/06/2021,,,-1,7,FALSE,620,7,1573,239,239,MANUAL_POSSIBLY,15.10425397,13.59598349,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-1,PET-UNK-329a9ce9,CS(=O)(=O)Nc1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.355328599,0.43138877,4,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-2,PET-UNK-329a9ce9,CN(c1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)c2c1)S(C)(=O)=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.469139114,0.4389604,4,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-3,PET-UNK-329a9ce9,CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.500017611,0.4373902,5,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-4,PET-UNK-329a9ce9,CN(c1cc2c(NC(=O)[C@@H]3CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.629954886,0.3915331,5,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-5,PET-UNK-329a9ce9,CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.689798216,0.8096386,,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-6,PET-UNK-329a9ce9,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.793750665,0.77700424,,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-7,PET-UNK-329a9ce9,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.822969027,0.80432206,,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-329a9ce9-8,PET-UNK-329a9ce9,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"The designs in this submission are intended to address metabolism of the P1 isoquinoline while minimizing loss of potency relative to the parent compound PET-UNK-1b92fa34-1. The designs combine the alternative cyclic sulfone P2 group of PET-UNK-1b92fa34-1 with the 6-methanesulfonamido-isoquinoline (potential for metabolic protection with minimal loss of potency) from EDG-MED-10fcb19e-1 and EDJ-MED-d9f3798e-3. The N-methyl (sulfonamide), 7-fluoro and methoxy (configurational lock) substitutions are performed combinatorially on Design 1 to give a total of 8 designs. The design notes for the PET-UNK-a7639856 submission are relevant to the current submission and an example of the alternative cyclic sulfone (MAT-POS-1a13cd81) has been ordered for synthesis Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-10] Designs 1-8",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.942666526,0.7951281,,,27/06/2021,,,-1,7,FALSE,620,8,1035,137,137,MANUAL_POSSIBLY,17.70281013,14.39803722,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ee5e8e94-1,MAT-POS-ee5e8e94,CN(C)Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,going from primary and secondary amide to tertiary to try to improve potency,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.227579882,0.2538386,2,,27/06/2021,25/06/2021,,-1,7,FALSE,862,3,78,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ee5e8e94-2,MAT-POS-ee5e8e94,CN(C)C(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,going from primary and secondary amide to tertiary to try to improve potency. Analogs of already made compounds but without the sulfone on the isoquinoline,0.399,6.399027104,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.180820645,0.22793117,1,28/06/2021,28/06/2021,06/07/2021,21/07/2021,7,7,FALSE,862,3,321,130,130,MANUAL_POSSIBLY,45.91793893,24.71875649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-a809b4cd-1,CLI-TLC-a809b4cd,O=C[C@@H](NC(=O)c1cc(Cl)ccc1O)[C@@H]1CC1(Cl)Cl,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,binding energy estimates -13+/-1. 5kcal in 3CLpro (pdbid 7d1m) Aldehyde prodrug may covalently bind to Cys 145. might not be so easy to make,,,,,,,,,,FALSE,FALSE,3.589790681,0.36615327,3,,28/06/2021,,,-1,7,FALSE,13,1,140,25,25,MANUAL_POSSIBLY,51.88037037,19.10472222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03ad4429-1,BEN-DND-03ad4429,O=C1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds from NDDI Open Synthesis Netowrk collaborator at Uni of Bayreuth.,,,,,,,,,,FALSE,FALSE,1.99741159,0.053900562,0,,28/06/2021,,07/07/2021,7,7,FALSE,270,6,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03ad4429-2,BEN-DND-03ad4429,O=C1CCCN(S(=O)(=O)c2cccc(F)c2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds from NDDI Open Synthesis Netowrk collaborator at Uni of Bayreuth.,,,,,,,,,,FALSE,FALSE,2.000579118,0.054094482,0,,28/06/2021,,07/07/2021,7,7,FALSE,270,6,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03ad4429-4,BEN-DND-03ad4429,O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds from NDDI Open Synthesis Netowrk collaborator at Uni of Bayreuth.,,,,,,,,,,FALSE,FALSE,1.99410371,0.05297731,0,,29/06/2021,,07/07/2021,7,7,FALSE,270,6,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03ad4429-5,BEN-DND-03ad4429,O=C1CCN(S(=O)(=O)c2cccs2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds from NDDI Open Synthesis Netowrk collaborator at Uni of Bayreuth.,,,,,,,,,,FALSE,FALSE,2.240516635,0,0,,29/06/2021,,07/07/2021,7,7,FALSE,270,6,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03ad4429-6,BEN-DND-03ad4429,O=C1CCCN(S(=O)(=O)c2cccs2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,TRUE,FALSE,Compounds from NDDI Open Synthesis Netowrk collaborator at Uni of Bayreuth.,,,,,,,,,,FALSE,FALSE,2.220462322,0.054092776,0,,29/06/2021,,07/07/2021,7,7,FALSE,270,6,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-03ad4429-8,BEN-DND-03ad4429,O=C(/C=C/c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1,,Benjamin Perry,FALSE,TRUE,TRUE,FALSE,FALSE,Compounds from NDDI Open Synthesis Netowrk collaborator at Uni of Bayreuth.,,,,,,,,,,FALSE,FALSE,2.09640471,0.053609375,0,,29/06/2021,,07/07/2021,7,7,FALSE,270,6,77,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6f6ae286-1,ALP-POS-6f6ae286,O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,Inspired by the half-life of EDJ-MED-b7309adf-1. Blocking the 7 position on the isoquinoline increases metabolic stability. So this insight should be combined with potent and metabolically stable P2 groups,1.15,5.93930216,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.031066864,0.28563082,2,30/06/2021,30/06/2021,06/07/2021,21/07/2021,7,7,FALSE,893,9,207,29,29,MANUAL_POSSIBLY,10.58833333,12.55400417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6f6ae286-2,ALP-POS-6f6ae286,COC1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by the half-life of EDJ-MED-b7309adf-1. Blocking the 7 position on the isoquinoline increases metabolic stability. So this insight should be combined with potent and metabolically stable P2 groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555048334,0.41427806,3,,30/06/2021,,,-1,7,FALSE,893,9,207,29,29,MANUAL_POSSIBLY,10.58833333,12.55400417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6f6ae286-3,ALP-POS-6f6ae286,COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Inspired by the half-life of EDJ-MED-b7309adf-1. Blocking the 7 position on the isoquinoline increases metabolic stability. So this insight should be combined with potent and metabolically stable P2 groups,0.411,6.386158178,,P1858,P1858,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.31795211,0.32852054,2,30/06/2021,30/06/2021,06/07/2021,28/07/2021,7,7,FALSE,893,9,207,29,29,MANUAL_POSSIBLY,10.58833333,12.55400417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6f6ae286-4,ALP-POS-6f6ae286,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CCC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by the half-life of EDJ-MED-b7309adf-1. Blocking the 7 position on the isoquinoline increases metabolic stability. So this insight should be combined with potent and metabolically stable P2 groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.591428123,0.25789893,2,,30/06/2021,,,-1,7,FALSE,893,9,207,29,29,MANUAL_POSSIBLY,10.58833333,12.55400417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6f6ae286-5,ALP-POS-6f6ae286,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,TRUE,Inspired by the half-life of EDJ-MED-b7309adf-1. Blocking the 7 position on the isoquinoline increases metabolic stability. So this insight should be combined with potent and metabolically stable P2 groups.,0.257,6.590066877,,P2080,P2080,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.098175113,0.25697714,2,30/06/2021,30/06/2021,07/08/2021,12/09/2021,8,7,FALSE,893,9,427,175,175,MANUAL_POSSIBLY,60.75447059,27.02255882,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6f6ae286-6,ALP-POS-6f6ae286,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)C1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,Inspired by the half-life of EDJ-MED-b7309adf-1. Blocking the 7 position on the isoquinoline increases metabolic stability. So this insight should be combined with potent and metabolically stable P2 groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.522250641,0.2567079,2,,30/06/2021,,,-1,7,FALSE,893,9,207,29,29,MANUAL_POSSIBLY,10.58833333,12.55400417,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-6f6ae286-7,ALP-POS-6f6ae286,COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Inspired by the half-life of EDJ-MED-b7309adf-1. Blocking the 7 position on the isoquinoline increases metabolic stability. So this insight should be combined with potent and metabolically stable P2 groups. Analogues of EDJ-MED-b7309adf-1 which has improved rodent half life, investigate if 7-substitution is blocking metabolism but NHSO2 and OMe at 6 position increase potency",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.153587539,0.33078724,3,,30/06/2021,,,-1,7,FALSE,893,9,765,321,321,MANUAL_POSSIBLY,113.9795484,33.83472581,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-f9979214-1,EDG-MED-f9979214,CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,"Analogues of EDJ-MED-b7309adf-1 which has improved rodent half life, investigate if 7-substitution is blocking metabolism but NHSO2 and OMe at 6 position increase potency",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.300095326,0.4179994,4,,30/06/2021,29/10/2021,,-1,7,FALSE,770,1,172,24,24,MANUAL_POSSIBLY,16.18172414,14.3311069,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-72af080c-1,CLI-TLC-72af080c,O=C[C@@]1(c2ccccc2)COCC(c2cc(Cl)ccc2O)=N1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"favorable binding energy estimate (-14+/-3kcal), aldehyde near cys 145. looks hard to make, the imine looks like it could make addition of the cyst 145 to the aldehyde less likely",,,,,,,,,,FALSE,FALSE,3.496048406,0.41292533,3,,30/06/2021,,,-1,7,FALSE,13,1,180,31,31,MANUAL_POSSIBLY,64.98878788,18.51928788,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-09b88bf4-7,BEN-DND-09b88bf4,Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.982170341,0.053804576,0,,01/07/2021,,,-1,7,FALSE,270,2,82,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-09b88bf4-8,BEN-DND-09b88bf4,Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Ideas coming from DNDi Open Synthesis Network collaborators at Williams College.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.061934902,0.028432056,0,,01/07/2021,,,-1,7,FALSE,270,2,82,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-1,BEN-DND-f06bfa8e,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.129498049,0.34485036,2,,01/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-2,BEN-DND-f06bfa8e,CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.098175113,0.2568152,2,,01/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-3,BEN-DND-f06bfa8e,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4cc(F)ccc34)C2)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.522250641,0.2567079,2,,01/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-4,BEN-DND-f06bfa8e,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.325233693,0.3235111,3,,02/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-5,BEN-DND-f06bfa8e,O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.188672757,0.32538366,2,,02/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-6,BEN-DND-f06bfa8e,O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.116041084,0.34580538,2,,02/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-7,BEN-DND-f06bfa8e,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCC(F)(F)C3)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.615235676,0.39597014,5,,02/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-8,BEN-DND-f06bfa8e,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCOC3)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.448566701,0.28819332,2,,02/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-9,BEN-DND-f06bfa8e,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2COCC3)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.455673809,0.2882436,2,,03/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f06bfa8e-10,BEN-DND-f06bfa8e,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CC(F)(F)CC3)C1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some Friday lunchtime ideas based on the recent results in cassette PK for EDJ-MED-b7309adf-1.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.627687206,0.4892777,5,,03/07/2021,,,-1,7,FALSE,270,10,97,14,14,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-0ac71396-1,BEN-DND-0ac71396,O=C(Nc1cncc2cc(C(F)F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,A Few more ideas spinning of from the EDJ-MED-b7309adf-1 half life result.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.37857483,0.4159218,4,,03/07/2021,,,-1,7,FALSE,270,2,76,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-0ac71396-2,BEN-DND-0ac71396,O=C(Nc1cncc2cc(OC(F)F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,A Few more ideas spinning of from the EDJ-MED-b7309adf-1 half life result.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.319727653,0.419304,3,,03/07/2021,,,-1,7,FALSE,270,2,76,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-1,RED-RED-10c9212c,Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.225420544,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-2,RED-RED-10c9212c,NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.088389714,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-3,RED-RED-10c9212c,Cc1sc2ncnc(N3CCc4c(ncn4C4CC4)C3)c2c1C,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.845432081,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-4,RED-RED-10c9212c,O=C(Nc1ccc(-c2nnc[nH]2)cc1)c1cccc(F)c1F,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.393261819,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-5,RED-RED-10c9212c,O=C(Nc1cccnc1)N1CCC(CN2CCc3ccccc32)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.182290114,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-6,RED-RED-10c9212c,O=c1[nH]c2ccc(-c3csc(NCc4ccc(F)cc4)n3)cc2o1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.30825654,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-7,RED-RED-10c9212c,Cc1c(Cl)cccc1S(=O)(=O)N(Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.42606689,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-8,RED-RED-10c9212c,O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2O)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.211743437,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-9,RED-RED-10c9212c,O=C(COC(=O)C1(c2ccccc2)CCC1)c1c[nH]c2ccccc12,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.165045467,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-10,RED-RED-10c9212c,CCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1CC,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.880276236,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-11,RED-RED-10c9212c,O=C(NCCCc1nc(=O)[nH][nH]1)C1(c2ccc(F)cc2F)CCC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.803724652,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-12,RED-RED-10c9212c,O=C(O)c1ccc(CNCc2c[nH]nc2-c2cccs2)cc1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.49485004,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-13,RED-RED-10c9212c,O=CN1CCC(OC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.862941172,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-14,RED-RED-10c9212c,Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(Cl)cnc2[nH]1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.5250415,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-15,RED-RED-10c9212c,O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)Nc1ccc(F)c(F)c1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.123882732,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-16,RED-RED-10c9212c,Clc1scc(CN2CCC(c3ccn[nH]3)CC2)c1Cl,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.883875517,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-17,RED-RED-10c9212c,O=C(Cn1ccc(=O)[nH]c1=O)OCc1ccc(-c2ccccc2)cc1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,1.98804739,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-18,RED-RED-10c9212c,O=C(c1cc(F)cc(F)c1)N1CCOc2cc(O)ccc2C1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.221539734,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-19,RED-RED-10c9212c,O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.065119231,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-20,RED-RED-10c9212c,Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)c(F)c2)cc1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.362220225,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-21,RED-RED-10c9212c,Cc1c(Cl)cc(S(=O)(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1[N+](=O)[O-],,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.770360648,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-22,RED-RED-10c9212c,Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1Cl,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.703726655,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-23,RED-RED-10c9212c,C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccno2)C1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.613762302,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-24,RED-RED-10c9212c,Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,1.97937073,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-25,RED-RED-10c9212c,O=c1[nH]c2ccc(NC(=S)Nc3ccccc3Cl)cc2[nH]1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.071179005,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-26,RED-RED-10c9212c,O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.297932755,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-27,RED-RED-10c9212c,O=C(NCCc1nnc2n1CCC2)c1cc(O)nc2ccccc12,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.448624892,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-28,RED-RED-10c9212c,Cc1nc(-c2cccc(NCc3ccccc3C)c2)n[nH]1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.046301628,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-29,RED-RED-10c9212c,O=c1[nH]c(-c2nnc[nH]2)nc2cc(-c3ccccc3Cl)sc12,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.020376482,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-30,RED-RED-10c9212c,COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.117162829,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-31,RED-RED-10c9212c,C/C=C/C=C/C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,,,,,,,,,,FALSE,FALSE,2.896838501,0,0,,04/07/2021,,,-1,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-32,RED-RED-10c9212c,CCC(C)c1ccc(C(NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2cccs2)cc1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.149093375,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-33,RED-RED-10c9212c,CCN1CCCC1C1CCCN1C(=O)CCc1c[nH]c2ccccc12,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.020964754,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-34,RED-RED-10c9212c,Cc1ccccc1C(C)NC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.907621765,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-35,RED-RED-10c9212c,COC1CCC2OCCN(C(=O)c3ccc4[nH]cnc4c3)C2C1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.6114582,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-36,RED-RED-10c9212c,CCC(C(=O)O)N1CCCC(NC(=O)c2ccc3ccccc3c2)C1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.789384024,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-37,RED-RED-10c9212c,Cc1cccc(C2CCCCN2C(=O)C(C)c2cncnc2)c1C,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.16052151,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-38,RED-RED-10c9212c,COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.234102367,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-39,RED-RED-10c9212c,O=C(Cn1cn[nH]c1=O)NC1CCCCCC1c1ccccc1C(F)(F)F,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.380449926,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-40,RED-RED-10c9212c,O=C(c1ccc(N2CCCC2)nc1)N1CCCC(c2ccn[nH]2)C1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.85936296,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-41,RED-RED-10c9212c,NC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.797695231,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-42,RED-RED-10c9212c,CC1C(=O)NCCN1C(=O)CCCc1c[nH]c2ccccc12,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,Ugi,FALSE,FALSE,2.723589065,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-43,RED-RED-10c9212c,Cc1cc(C)n(C2CCCN(C(=O)c3c[nH]c4ncccc34)C2)n1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.945400089,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-44,RED-RED-10c9212c,CCCCn1nnnc1CNC1CCc2nc(C(C)C)nn2C1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.423995291,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-45,RED-RED-10c9212c,CC(C)(CNC(=O)C1CNC(=O)N1)N1CCc2ccccc2C1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.199595743,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-46,RED-RED-10c9212c,CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.004299082,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-47,RED-RED-10c9212c,O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.625819007,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-48,RED-RED-10c9212c,Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3[nH]c(=O)sc3c2)c(C)c1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.941772099,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-49,RED-RED-10c9212c,CCC(c1ccncc1)N(C)C(=O)Cc1c[nH]c2ncccc12,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.9637869,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-50,RED-RED-10c9212c,CC(C)N1CCCC(N2CCN(c3ccc4nccnc4n3)CC2)C1=O,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.09753933,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-51,RED-RED-10c9212c,NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCc2sccc2C1c1cccs1,,Redesign Science,FALSE,TRUE,TRUE,FALSE,FALSE,Designs submitted by Redesign Science.,100,4,,,,,,,,FALSE,FALSE,3.088715386,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-52,RED-RED-10c9212c,CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.108892938,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-53,RED-RED-10c9212c,O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CC(O)CN1CCOCC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.698473009,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-54,RED-RED-10c9212c,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.596016676,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-55,RED-RED-10c9212c,O=C(NCC(=O)N1CCCC1c1nc2ccccc2[nH]1)C1CCCC1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.612892769,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-56,RED-RED-10c9212c,Cc1[nH]c2ccccc2c1/C=N/c1sc2c(c1C#N)CCC(C)C2,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,,,,,,,,,,FALSE,FALSE,3.20855728,0,0,,04/07/2021,,,-1,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RED-RED-10c9212c-57,RED-RED-10c9212c,Clc1cccc2c1OCCC2Nc1ncccn1,,Redesign Science,FALSE,TRUE,TRUE,TRUE,FALSE,Designs submitted by Redesign Science.,99.5,4.002176919,,,,,,,,FALSE,FALSE,2.843266538,0,0,04/07/2021,04/07/2021,23/06/2021,28/07/2021,7,7,FALSE,57,57,40,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7ddaf7de-1,MAT-POS-7ddaf7de,Cc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds in shipment from Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.100265236,0,0,,04/07/2021,,29/06/2021,7,7,FALSE,862,4,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7ddaf7de-2,MAT-POS-7ddaf7de,CS(=O)(=O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds in shipment from Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.957883546,0,0,,04/07/2021,,29/06/2021,7,7,FALSE,862,4,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7ddaf7de-3,MAT-POS-7ddaf7de,O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds in shipment from Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.760442633,0,0,,04/07/2021,,29/06/2021,7,7,FALSE,862,4,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7ddaf7de-4,MAT-POS-7ddaf7de,Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds in shipment from Enamine,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.983220225,0,0,,04/07/2021,,29/06/2021,7,7,FALSE,862,4,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-be9e6f63-1,EDJ-MED-be9e6f63,COc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Combining the metabolic stabilisation of EDJ-MED-b7309adf-2 with the stability and potency of MAT-POS-dc2604c4-1 while avoiding potential for CYP inhibition and managing logP to ensure adequate solubility,0.342,6.465973894,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.542863445,0.27182135,2,04/07/2021,04/07/2021,11/07/2021,01/09/2021,8,7,FALSE,770,7,206,26,26,MANUAL_POSSIBLY,20.17064516,15.36119677,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-be9e6f63-2,EDJ-MED-be9e6f63,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Combining the metabolic stabilisation of EDJ-MED-b7309adf-2 with the stability and potency of MAT-POS-dc2604c4-1 while avoiding potential for CYP inhibition and managing logP to ensure adequate solubility.,0.222,6.653647026,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.579187483,0.25471157,2,04/07/2021,04/07/2021,06/07/2021,01/09/2021,8,7,FALSE,770,7,425,179,179,MANUAL_POSSIBLY,60.75447059,26.55814706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-be9e6f63-3,EDJ-MED-be9e6f63,CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Combining the metabolic stabilisation of EDJ-MED-b7309adf-2 with the stability and potency of MAT-POS-dc2604c4-1 while avoiding potential for CYP inhibition and managing logP to ensure adequate solubility.,0.0396,7.402304814,,P2215,P2215,,Isoquinoline,,,FALSE,FALSE,3.672605631,0.37623528,3,04/07/2021,04/07/2021,11/07/2021,29/09/2021,8,7,FALSE,770,7,425,179,179,MANUAL_POSSIBLY,60.75447059,26.55814706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-be9e6f63-4,EDJ-MED-be9e6f63,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(Cl)ccc34)C2)CC1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Combining the metabolic stabilisation of EDJ-MED-b7309adf-2 with the stability and potency of MAT-POS-dc2604c4-1 while avoiding potential for CYP inhibition and managing logP to ensure adequate solubility.,0.283,6.548213564,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568705216,0.25547093,2,04/07/2021,04/07/2021,06/07/2021,01/09/2021,8,7,FALSE,770,7,425,179,179,MANUAL_POSSIBLY,60.75447059,26.55814706,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-76744c27-1,EDJ-MED-76744c27,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,"Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability. Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.136,6.866461092,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.429066357,0.23475592,2,04/07/2021,04/07/2021,11/07/2021,11/08/2021,7,7,FALSE,770,6,973,416,416,MANUAL_POSSIBLY,111.3188449,33.77784125,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-76744c27-2,EDJ-MED-76744c27,COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.377198966,0.23515329,2,,04/07/2021,,,-1,7,FALSE,770,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-76744c27-3,EDJ-MED-76744c27,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability,0.168,6.774690718,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.174700656,0.23358008,2,04/07/2021,04/07/2021,11/07/2021,28/07/2021,7,7,FALSE,770,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-76744c27-5,EDJ-MED-76744c27,CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability,0.107,6.970616222,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.165253459,0.2337241,2,04/07/2021,04/07/2021,11/07/2021,11/08/2021,7,7,FALSE,770,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-76744c27-7,EDJ-MED-76744c27,COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability,0.2,6.698970004,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.377198966,0.23507965,2,04/07/2021,04/07/2021,11/07/2021,01/09/2021,8,7,FALSE,770,6,98,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28cccd0c-1,EDJ-MED-28cccd0c,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccccc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability using high availability Enamine reagents with logP ~< MAT-POS-dc2604c4-1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.203422962,0.20002373,1,,04/07/2021,,,-1,7,FALSE,770,4,171,19,19,MANUAL_POSSIBLY,17.038,16.8769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28cccd0c-2,EDJ-MED-28cccd0c,CC(C)(CS(=O)(=O)N1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)S(C)(=O)=O,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability using high availability Enamine reagents with logP ~< MAT-POS-dc2604c4-1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.390817879,0.20347147,1,,04/07/2021,,,-1,7,FALSE,770,4,171,19,19,MANUAL_POSSIBLY,17.038,16.8769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28cccd0c-3,EDJ-MED-28cccd0c,CC1(CS(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability using high availability Enamine reagents with logP ~< MAT-POS-dc2604c4-1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.496969022,0.20223074,1,,04/07/2021,,,-1,7,FALSE,770,4,171,19,19,MANUAL_POSSIBLY,17.038,16.8769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28cccd0c-4,EDJ-MED-28cccd0c,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccccc21,,Ed Griffen,TRUE,FALSE,FALSE,FALSE,FALSE,Analogues of MAT-POS-dc2604c4-1 to explore sulfonyl chloride requirement for increased stability using high availability Enamine reagents with logP ~< MAT-POS-dc2604c4-1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.321330221,0.19999796,1,,04/07/2021,,,-1,7,FALSE,770,4,171,19,19,MANUAL_POSSIBLY,17.038,16.8769,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-1,PET-UNK-19e211a9,Cn1ncc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c21,,Peter Kenny,FALSE,TRUE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.841884919,0.28186244,3,,04/07/2021,11/07/2021,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-2,PET-UNK-19e211a9,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4cn[nH]c34)C2)CC1,,Peter Kenny,FALSE,TRUE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.790592506,0.27561045,2,,04/07/2021,11/07/2021,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-3,PET-UNK-19e211a9,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4sccc34)C2)CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.711301736,0.2885717,2,,04/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-4,PET-UNK-19e211a9,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4occc34)C2)CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.740540198,0.29109943,2,,04/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-5,PET-UNK-19e211a9,COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.675666796,0.42614493,4,,04/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-6,PET-UNK-19e211a9,CN(C)c1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cc1F,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.812027165,0.34853107,4,,05/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-7,PET-UNK-19e211a9,COc1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.760745391,0.3535872,4,,05/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-8,PET-UNK-19e211a9,CN(C)c1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cn1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.830318642,0.37195307,4,,05/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-9,PET-UNK-19e211a9,COc1ccc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.548100964,0.2554438,2,,05/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-19e211a9-10,PET-UNK-19e211a9,CN(C)c1ccc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission combine the tetrahydroisoquinoline substituent of MAT-POS-dc2604c4-1 with 9 variations/substitutions of the parent isoquinoline (IQ) that are intended to address potential metabolism at C7/C8 while minimizing loss of potency. Designs 1/2 (pyrazolopyridine: aza substituent likely to protect against metabolism and potency loss relative to IQ is small). Design 3 (6-azabenzothiophene: equipotent to IQ and key question is whether sulfur is more resistant to metabolism than C7/C8 of IQ). Design 4 (6-azabenzofuran: oxygen will more resistant to metabolism than sulfur of Design 3 and key question is how much potency will be lost relative to Design 3). Designs 5/6 (combine electron-releasing substituent at C6 with fluoro at C7 with a view to achieving small increase in potency while protecting C7/C8 from metabolism). Designs 7/8 (naphthyridines: use electron-releasing substituent at C6 to counter HB basicity weakening effect of C7 aza on the nitrogen that accepts HB). Designs 9/10 (electron-releasing substituents at C6; wouldn’t be expected to affect metabolism significantly but this is a convenient place to submit the structures). Submission notes for PET-UNK-f4e47ebd are relevant to current submission Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for EDJ-MED-be9e6f63-1 [4-13] Binding modes for Designs 1-10,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.661057719,0.36666846,3,,05/07/2021,,,-1,7,FALSE,620,10,1588,234,234,MANUAL_POSSIBLY,16.05907631,14.01350562,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-7c865d89-1,CLI-TLC-7c865d89,COc1ncc(Cl)cc1C(=O)N[C@H](C=O)C1CC1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"favorable binding energy estimate -12. 8kcal(+/-0. 4) used brood and szybki, same crystal structure as for Paecilopeptin which can be built in 7d1m want the sulfate prodrug so aldehyde adds to cys 145",,,,,,,,,,FALSE,FALSE,3.190047539,0.17745954,1,,05/07/2021,,,-1,7,FALSE,13,1,199,34,34,MANUAL_POSSIBLY,68.44142857,20.43707143,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-c624b5b9-1,CLI-TLC-c624b5b9,COc1ncc(Cl)cc1C1=N[C@@](C)(C=O)CC1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"binding energy estimate -11+/-1kcal in 7d1m, aldehyde near cys 145. used brood to replace cyclopropylamide from earlier compounds, the pyrole is orthogonal to the aromatic ring. Yet there's still a number of conformers different from the binding pose. I was hoping there would be less conformational freedom, c'est la vie",,,,,,,,,,FALSE,FALSE,3.803842975,0.34281692,3,,05/07/2021,,,-1,7,FALSE,13,1,321,53,53,MANUAL_POSSIBLY,10.96589744,12.08757949,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-e8bfb023-1,CLI-TLC-e8bfb023,COc1ncc(Cl)cc1C(=O)[C@@H]1O[C@H](C)C[C@H]1C=O,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"-10. 5+/-1. 3kcal, aldehyde close to cys 145. tautomer -11. 3+/-1. 3kcal, aldehyde close to cys 145. Again, we're considering the sulfate prodrug as in 7d1m. pdb/GC376, assuming it can be made as a stable api. The ketone alert is interesting, would this be significant for treatment of Covid?",,,,,,,,,,FALSE,FALSE,3.968053606,0.47435877,3,,05/07/2021,,,-1,7,FALSE,13,1,288,53,53,MANUAL_POSSIBLY,7.263333333,12.67396667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a88ffd65-1,BEN-DND-a88ffd65,CNC(=O)CNCc1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some urea analogues of recent interesting actives.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.476089687,0.18492547,2,,05/07/2021,,,-1,7,FALSE,270,6,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a88ffd65-2,BEN-DND-a88ffd65,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2NC(=O)Nc2cncc3cc(F)ccc23)CC1,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some urea analogues of recent interesting actives.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.949988537,0.16868359,2,,06/07/2021,,,-1,7,FALSE,270,6,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a88ffd65-3,BEN-DND-a88ffd65,O=C(Nc1cc(Cl)ccc1CNS(=O)(=O)CCO)Nc1cncc2cc(F)ccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some urea analogues of recent interesting actives.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.614954802,0.22133668,2,,06/07/2021,,,-1,7,FALSE,270,6,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a88ffd65-4,BEN-DND-a88ffd65,CNC(=O)c1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some urea analogues of recent interesting actives.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.242667213,0.098304465,1,,06/07/2021,,,-1,7,FALSE,270,6,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a88ffd65-5,BEN-DND-a88ffd65,O=C(Nc1cncc2cc(F)ccc12)n1cnc(=O)c2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some urea analogues of recent interesting actives.,,,,,,,,,,FALSE,FALSE,2.625183336,0.09250867,1,,06/07/2021,,,-1,7,FALSE,270,6,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-a88ffd65-6,BEN-DND-a88ffd65,O=C(Nc1cncc2cc(F)ccc12)N1CCS(=O)(=O)c2ccc(Cl)cc21,,Benjamin Perry,FALSE,FALSE,FALSE,FALSE,FALSE,Some urea analogues of recent interesting actives.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.760925355,0.11953668,1,,06/07/2021,,,-1,7,FALSE,270,6,52,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7ed7af85-1,MAT-POS-7ed7af85,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,PF-07321332 oral antiviral.,,,,,,,,,Ugi,FALSE,FALSE,4.57629262,0,0,,06/07/2021,,21/07/2021,7,7,FALSE,862,1,29,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-acfe5bae-3,MAT-POS-acfe5bae,CNS(=O)(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Analogs of already made compounds but without the sulfone on the isoquinoline,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.261814466,0.3703537,3,,06/07/2021,06/07/2021,,-1,7,FALSE,862,3,79,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-acfe5bae-4,MAT-POS-acfe5bae,N#CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CCC1,,Matthew Robinson,TRUE,TRUE,FALSE,FALSE,FALSE,Analogs of already made compounds but without the sulfone on the isoquinoline.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.595706302,0.3695116,3,,06/07/2021,06/07/2021,,-1,7,FALSE,862,3,171,66,66,MANUAL_POSSIBLY,21.52910448,21.57134179,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7174c657-1,MAT-POS-7174c657,CNS(=O)(=O)c1cc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds from in latest shipment.,,,,,,,,,,FALSE,FALSE,3.464028157,0,0,,06/07/2021,,07/07/2021,7,7,FALSE,862,6,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7174c657-2,MAT-POS-7174c657,O=C(Cc1cccc(Cl)c1)N1CC(O)Cc2ccccc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds from in latest shipment.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.554707461,0.12351484,0,,07/07/2021,,07/07/2021,7,7,FALSE,862,6,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7174c657-3,MAT-POS-7174c657,O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C(O)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds from in latest shipment.,,,,,,,,,,FALSE,FALSE,2.547830538,0.1564951,1,,07/07/2021,,07/07/2021,7,7,FALSE,862,6,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7174c657-4,MAT-POS-7174c657,NS(=O)(=O)c1ccc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Previously unregistered compounds from in latest shipment.,,,,,,,,,,FALSE,FALSE,3.440732628,0.23564342,2,,07/07/2021,,07/07/2021,7,7,FALSE,862,6,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7174c657-5,MAT-POS-7174c657,O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Previously unregistered compounds from in latest shipment.,,,,P2176,P2176,,Isoquinoline,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,07/07/2021,,16/09/2021,8,7,FALSE,862,6,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-7174c657-6,MAT-POS-7174c657,O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1,O=C([C@H](c1cccc(Cl)c1)NC([C@H](CC1)O[C@H]1C(N1CCCC1)=O)=O)Nc1cncc2ccccc12,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,Previously unregistered compounds from in latest shipment.,,,,P2141,P2141,,Isoquinoline,,Ugi,FALSE,FALSE,3.622726713,0.31292042,2,,07/07/2021,,16/09/2021,8,7,FALSE,862,6,60,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-d1d1c3aa-1,CLI-TLC-d1d1c3aa,C#Cc1cc(C(=O)N[C@H](C=O)C2CC2)c(C(=O)OC)cn1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"-12. 4+/-3kcal in 7d1m. pdb, propargyl points towards TYR 54, ester H bonds to GLN 189 and GLU 166, may want to find isosteric replacement propargyl can probaly be switched to cyano, hetercycle might be unnecessary",,,,,,,,,,FALSE,FALSE,3.599305396,0.32495114,2,,07/07/2021,,,-1,7,FALSE,13,1,213,37,37,MANUAL_POSSIBLY,71.49333333,21.77533333,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-4b053743-1,BRU-THA-4b053743,N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Bruce Lefker,FALSE,FALSE,FALSE,FALSE,FALSE,"replace Cl with F in key molecule, CVD-17360. Expand around MAT-POS-dc2604c4-1, from suggestions in the med chem meeting 08 Jul 2021",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.485733198,0.32682437,2,,07/07/2021,,,-1,7,FALSE,113,2,277,109,109,MANUAL_POSSIBLY,33.73464646,23.6989202,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c56c1477-2,ALP-POS-c56c1477,N#CC1(CS(=O)(=O)N2Cc3c(F)cc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Alpha Lee,TRUE,FALSE,FALSE,FALSE,FALSE,"Expand around MAT-POS-dc2604c4-1, from suggestions in the med chem meeting 08 Jul 2021",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.636262787,0.3267813,2,,07/07/2021,,,-1,7,FALSE,893,4,88,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c56c1477-3,ALP-POS-c56c1477,N#CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,,Alpha Lee,TRUE,TRUE,FALSE,FALSE,FALSE,"Expand around MAT-POS-dc2604c4-1, from suggestions in the med chem meeting 08 Jul 2021",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.583600763,0.36932018,3,,07/07/2021,11/07/2021,,-1,7,FALSE,893,4,88,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c56c1477-4,ALP-POS-c56c1477,CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21,,Alpha Lee,TRUE,TRUE,TRUE,TRUE,FALSE,"Expand around MAT-POS-dc2604c4-1, from suggestions in the med chem meeting 08 Jul 2021.",0.096,7.017728767,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.684371613,0.36502853,3,08/07/2021,08/07/2021,11/07/2021,10/11/2021,8,7,FALSE,893,4,189,73,73,MANUAL_POSSIBLY,21.1469697,21.98237273,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-bf000c24-1,CLI-TLC-bf000c24,COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"-13+/-1. 3 kcal in 7d1m. pdb, cyano seems to be better than propargyl Methoxy oxygen interaction with amide hydrogen forms pseudo ring. Eliminating heterocycle has little effect and simplifies the structure",,,,,,,,,,FALSE,FALSE,2.984336038,0.18273485,1,,08/07/2021,,,-1,7,FALSE,13,1,204,32,32,MANUAL_POSSIBLY,11.99677419,13.5736871,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-5e50e037-1,DAR-DIA-5e50e037,N#CC1(NS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Daren Fearon,TRUE,FALSE,FALSE,FALSE,FALSE,Addition of nitrogen to MAT-POS-dc2604c4-1 to make intramolecular H-bond observed in MAT-POS-4223bc15-23.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.446966945,0.49187428,4,,08/07/2021,,,-1,7,FALSE,837,1,107,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-1,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.579447909,0.7557148,,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-2,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.643737879,0.7505069,,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-3,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.438507155,0.80115545,,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-4,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415214997,0.7606376,,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-5,PET-UNK-407a74a5,O=C(Nc1cncc2ccccc12)[C@]1(F)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.129948538,0.32976824,2,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-6,PET-UNK-407a74a5,O=C(Nc1cncc2ccccc12)[C@]1(F)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.384368102,0.3402441,3,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-7,PET-UNK-407a74a5,O=C(Nc1cncc2ccccc12)[C@]1(F)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.451195834,0.6530175,4,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-8,PET-UNK-407a74a5,O=C1NC[C@@](F)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.234741916,0.65142995,,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-9,PET-UNK-407a74a5,CN1C[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.33300174,0.6535236,,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-10,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.457242619,0.46347043,4,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-11,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.6874603,0.7592524,,,08/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-12,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.750162864,0.80894053,,,09/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-13,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNC(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.55103525,0.82350016,,,09/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-14,PET-UNK-407a74a5,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)C(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.527282522,0.7678915,,,09/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-15,PET-UNK-407a74a5,O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCOc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.254236926,0.32982686,2,,09/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-16,PET-UNK-407a74a5,O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCS(=O)(=O)c2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.499340201,0.3396014,3,,09/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-17,PET-UNK-407a74a5,O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CS(=O)(=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.564454403,0.65842545,,,09/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-407a74a5-18,PET-UNK-407a74a5,O=C1NC[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission replace the methoxy configurational lock with acetylenyl or fluoro for a number of scaffolds of interest. These two substituents can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding mode predicted for PET-UNK-29afea89-1 [3-21] Designs 1-19,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.354833891,0.65713835,,,09/07/2021,,,-1,7,FALSE,620,18,1404,208,208,MANUAL_POSSIBLY,16.09701754,13.15286316,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-1,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.485649082,0.81628954,,,09/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-2,PET-UNK-6da3dcd8,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](F)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.294515001,0.5999241,4,,09/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-3,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.592357985,0.5408015,5,,09/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-4,PET-UNK-6da3dcd8,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@](F)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411647025,0.65060776,,,09/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-5,PET-UNK-6da3dcd8,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.72336784,0.6594418,,,09/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-6,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.832810383,0.9579447,,,09/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-7,PET-UNK-6da3dcd8,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4ccccc34)C2)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.670228131,0.65262014,4,,09/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-8,PET-UNK-6da3dcd8,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.775678044,0.65945745,,,10/07/2021,,,-1,7,FALSE,620,21,3427,1429,,MANUAL_POSSIBLY,514.9030842,85.98529121,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-9,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.885120587,0.8461656,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-10,PET-UNK-6da3dcd8,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4ccccc34)C2)CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.724190236,0.64657295,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-11,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.593232893,0.81298834,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-12,PET-UNK-6da3dcd8,CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](F)(C(=O)Nc2cncc3cc(F)ccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.408500922,0.7499617,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-13,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.695196695,0.88356566,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-14,PET-UNK-6da3dcd8,CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@](F)(C(=O)Nc2cncc3cc(F)ccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.520100827,0.72938097,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-15,PET-UNK-6da3dcd8,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.819672334,0.7537046,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-16,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.926926027,0.50379854,4,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-17,PET-UNK-6da3dcd8,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4cc(F)ccc34)C2)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.768760036,0.7426064,4,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-18,PET-UNK-6da3dcd8,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.870936334,0.7462723,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-19,PET-UNK-6da3dcd8,C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.978190027,0.83982503,,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6da3dcd8-20,PET-UNK-6da3dcd8,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The designs in this submission (related to the PET-UNK-407a74a5 submission) replace the methoxy configurational lock with acetylenyl or fluoro for two sulfonamides (MAT-POS-24589f88-3; MAT-POS-dc2604c4-1) and two sulfamides (MAT-POS-4223bc15-2; EDJ-MED-1981ceba-4) derived from the tetrahydroisoquinoline scaffold. The methoxy-locked analogs of MAT-POS-dc2604c4-1 and EDJ-MED-1981ceba-4 have also been included since these do not appear to have been registered. Acetylenyl and fluoro can potentially align with the amide NH which may be beneficial for translation of enzyme inhibition to antiviral activity in the cell-based assay (as I understand is the case for methoxy). I would recommend using the acetylenyl substituent as an alternative to methyl/alkyl if elimination of methanol from methoxy-locked inhibitors is an issue and also to provide access to the S1’ region (see PET-UNK-29afea89 design notes). I have also included fluoro-locked analogs just in case these are of interest to the design team (e. g. to address metabolism of the methoxy configurational lock). I would anticipate that these will be less potent than the corresponding methoxy analogs and the fluoro substitution will cut off access to the S1’ region. I have also submitted the corresponding 7-fluoroisoquinolines in the light of the improved metabolic stability of EDJ-MED-b7309adf-1 (see also PET-UNK-03fd2068 design notes) Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-22] Binding modes predicted for designs 1-20,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.821609521,0.72929275,4,,10/07/2021,,,-1,7,FALSE,620,21,1707,239,239,MANUAL_POSSIBLY,16.77967369,13.51292941,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-c9509d6c-1,CLI-TLC-c9509d6c,Cc1c(C#N)nc2ccc3n2c1[C@H](N[C@H](C=O)C1CC1)OC3,,Clinton Threlfall,FALSE,FALSE,FALSE,FALSE,FALSE,"-13. 3+/-1. 3kcal in 7d1m. pdb. less conformational freedom, may bind better",,,,,,,,,,FALSE,FALSE,4.654693482,0.7850946,,,10/07/2021,,,-1,7,FALSE,13,1,74,13,13,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4fff0a85-1,EDJ-MED-4fff0a85,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Designs from EDJ-MED-28cccd0c adding in the Cl.,0.152,6.818156412,,P1988,P1988,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.294027491,0.23375215,2,11/07/2021,11/07/2021,11/07/2021,11/08/2021,7,7,FALSE,770,4,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4fff0a85-2,EDJ-MED-4fff0a85,CC(C)(CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)S(C)(=O)=O,,Ed Griffen,TRUE,TRUE,FALSE,FALSE,FALSE,Designs from EDJ-MED-28cccd0c adding in the Cl.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.479614249,0.2345628,2,,11/07/2021,11/07/2021,,-1,7,FALSE,770,4,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4fff0a85-3,EDJ-MED-4fff0a85,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,TRUE,Designs from EDJ-MED-28cccd0c adding in the Cl.,0.0568,7.245651664,,P1983,P1983,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.582988902,0.23454846,2,11/07/2021,11/07/2021,11/07/2021,11/08/2021,7,7,FALSE,770,4,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4fff0a85-4,EDJ-MED-4fff0a85,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21,,Ed Griffen,TRUE,TRUE,TRUE,TRUE,FALSE,Designs from EDJ-MED-28cccd0c adding in the Cl.,0.128,6.89279003,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411316714,0.23382343,2,11/07/2021,11/07/2021,11/07/2021,28/07/2021,7,7,FALSE,770,4,49,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-29385cc1-2,MAT-POS-29385cc1,COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Isoquinoline replacements attempting to balance potency and metabolic stability.,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.179477827,0.26085344,3,11/07/2021,11/07/2021,11/07/2021,05/08/2021,7,7,FALSE,862,4,82,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-29385cc1-3,MAT-POS-29385cc1,Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Isoquinoline replacements attempting to balance potency and metabolic stability.,1.24,5.906578315,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.999075006,0.09305992,1,11/07/2021,11/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,4,177,71,71,MANUAL_POSSIBLY,23.43888889,21.46256111,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-29385cc1-4,MAT-POS-29385cc1,Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Isoquinoline replacements attempting to balance potency and metabolic stability.,0.851,6.07007044,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.259166045,0.10062968,1,11/07/2021,11/07/2021,11/07/2021,07/10/2021,8,7,FALSE,862,4,82,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e36d57d9-1,MAT-POS-e36d57d9,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Attempting to combine best P1 and P2 groups.,0.267,6.573488739,,,,,,,,FALSE,FALSE,3.68090673,0.40090656,4,11/07/2021,11/07/2021,11/07/2021,01/09/2021,8,7,FALSE,862,3,115,36,36,MANUAL_POSSIBLY,10.01486486,20.40818649,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ff046148-1,PET-UNK-ff046148,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"There are four designs in this submission. Design 1 replaces the cyano substituent of MAT-POS-dc2604c4-1 with chloro with a view to improving potency (I would anticipate some deterioration in physicochemical characteristics). Normally a tertiary alkyl halide would be unacceptably electrophilic (SN1) but carbocations derived from cyclopropane are less stable than acyclic carbocations or those derived from larger rings and I’d expect a chlorocyclopropane to be acceptably non-electrophilic. Chlorine tends to be ‘sticky’ and, given the uncertainty in the binding mode, I think Design 1 would be worth a look. Designs 2 | 3 | 4 are, respectively, the 7-fluoro analogs of Design 1 | PET-UNK-af70882d-1 | PET-UNK-af70882d-3. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-6] Binding modes predicted for designs 1-4. I do not have a high degree of confidence in the modelled orientations of the groups linked to sulfonyl S",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.451572506,0.26310366,2,,11/07/2021,,,-1,7,FALSE,620,4,1131,164,164,MANUAL,14.53505942,13.87520351,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ff046148-2,PET-UNK-ff046148,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"There are four designs in this submission. Design 1 replaces the cyano substituent of MAT-POS-dc2604c4-1 with chloro with a view to improving potency (I would anticipate some deterioration in physicochemical characteristics). Normally a tertiary alkyl halide would be unacceptably electrophilic (SN1) but carbocations derived from cyclopropane are less stable than acyclic carbocations or those derived from larger rings and I’d expect a chlorocyclopropane to be acceptably non-electrophilic. Chlorine tends to be ‘sticky’ and, given the uncertainty in the binding mode, I think Design 1 would be worth a look. Designs 2 | 3 | 4 are, respectively, the 7-fluoro analogs of Design 1 | PET-UNK-af70882d-1 | PET-UNK-af70882d-3. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-6] Binding modes predicted for designs 1-4. I do not have a high degree of confidence in the modelled orientations of the groups linked to sulfonyl S",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.556694785,0.26591772,2,,11/07/2021,,,-1,7,FALSE,620,4,1131,164,164,MANUAL,14.53505942,13.87520351,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ff046148-3,PET-UNK-ff046148,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"There are four designs in this submission. Design 1 replaces the cyano substituent of MAT-POS-dc2604c4-1 with chloro with a view to improving potency (I would anticipate some deterioration in physicochemical characteristics). Normally a tertiary alkyl halide would be unacceptably electrophilic (SN1) but carbocations derived from cyclopropane are less stable than acyclic carbocations or those derived from larger rings and I’d expect a chlorocyclopropane to be acceptably non-electrophilic. Chlorine tends to be ‘sticky’ and, given the uncertainty in the binding mode, I think Design 1 would be worth a look. Designs 2 | 3 | 4 are, respectively, the 7-fluoro analogs of Design 1 | PET-UNK-af70882d-1 | PET-UNK-af70882d-3. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-6] Binding modes predicted for designs 1-4. I do not have a high degree of confidence in the modelled orientations of the groups linked to sulfonyl S",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.533979744,0.25504598,2,,11/07/2021,,,-1,7,FALSE,620,4,1131,164,164,MANUAL,14.53505942,13.87520351,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-ff046148-4,PET-UNK-ff046148,CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,"There are four designs in this submission. Design 1 replaces the cyano substituent of MAT-POS-dc2604c4-1 with chloro with a view to improving potency (I would anticipate some deterioration in physicochemical characteristics). Normally a tertiary alkyl halide would be unacceptably electrophilic (SN1) but carbocations derived from cyclopropane are less stable than acyclic carbocations or those derived from larger rings and I’d expect a chlorocyclopropane to be acceptably non-electrophilic. Chlorine tends to be ‘sticky’ and, given the uncertainty in the binding mode, I think Design 1 would be worth a look. Designs 2 | 3 | 4 are, respectively, the 7-fluoro analogs of Design 1 | PET-UNK-af70882d-1 | PET-UNK-af70882d-3. Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-6] Binding modes predicted for designs 1-4. I do not have a high degree of confidence in the modelled orientations of the groups linked to sulfonyl S",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.424716844,0.33536312,2,,11/07/2021,,,-1,7,FALSE,620,4,1131,164,164,MANUAL,14.53505942,13.87520351,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-2,MAT-POS-5cd9ea36,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.112,6.950781977,,P2089,P2089,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.190422334,0.23576452,2,12/07/2021,12/07/2021,11/07/2021,12/09/2021,8,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-3,MAT-POS-5cd9ea36,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CCC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.12,6.920818754,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.202842666,0.23668014,2,12/07/2021,12/07/2021,11/07/2021,28/07/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-4,MAT-POS-5cd9ea36,CC(C)NS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.195,6.709965389,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.192673618,0.23370878,2,12/07/2021,12/07/2021,11/07/2021,01/09/2021,8,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-5,MAT-POS-5cd9ea36,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCCC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.0837,7.077274542,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.530631441,0.23378885,2,12/07/2021,12/07/2021,11/07/2021,12/09/2021,8,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-6,MAT-POS-5cd9ea36,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCOCC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.116,6.935542011,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.602523063,0.23470697,2,12/07/2021,12/07/2021,11/07/2021,05/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-7,MAT-POS-5cd9ea36,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.13,6.886056648,,,,,,,,FALSE,FALSE,3.779721856,0.2347851,2,12/07/2021,12/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-8,MAT-POS-5cd9ea36,N#CCC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.128,6.89279003,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.515873106,0.23447928,2,12/07/2021,12/07/2021,11/07/2021,28/07/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-9,MAT-POS-5cd9ea36,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(F)CC2)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.176,6.754487332,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.448538659,0.23452179,2,12/07/2021,12/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-10,MAT-POS-5cd9ea36,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.098,7.008773924,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.364340198,0.23371159,2,12/07/2021,12/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-11,MAT-POS-5cd9ea36,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2(F)F)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.159,6.798602876,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.72703402,0.2750833,2,12/07/2021,12/07/2021,11/07/2021,05/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-12,MAT-POS-5cd9ea36,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC23CC3)Cc2ccc(Cl)cc21,,Matthew Robinson,TRUE,FALSE,FALSE,FALSE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.159416263,0.27521315,2,,12/07/2021,,,-1,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-13,MAT-POS-5cd9ea36,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.12,6.920818754,,P1889,P1889,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.980890266,0.23341598,2,12/07/2021,12/07/2021,11/07/2021,05/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-14,MAT-POS-5cd9ea36,CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.124,6.906578315,,P2067,P2067,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.322884458,0.39678895,3,12/07/2021,12/07/2021,11/07/2021,18/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-15,MAT-POS-5cd9ea36,N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.0834,7.078833949,,P1879,P1879,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.120224579,0.23743616,2,12/07/2021,12/07/2021,11/07/2021,05/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-16,MAT-POS-5cd9ea36,CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.0905,7.043351421,,P1991,P1991,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.218354255,0.15462308,1,12/07/2021,12/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-17,MAT-POS-5cd9ea36,CCNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.149,6.826813732,,P2147,P2147,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.180857828,0.23617692,2,12/07/2021,12/07/2021,11/07/2021,16/09/2021,8,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-18,MAT-POS-5cd9ea36,CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.116,6.935542011,,P1980,P1980,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.377517121,0.15342227,1,12/07/2021,12/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-19,MAT-POS-5cd9ea36,CC(C)N(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.126,6.899629455,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.232336205,0.23647283,2,12/07/2021,12/07/2021,11/07/2021,29/09/2021,8,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-20,MAT-POS-5cd9ea36,CN(C1CC1)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.104,6.982966661,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.227226352,0.15247837,1,12/07/2021,12/07/2021,11/07/2021,05/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-21,MAT-POS-5cd9ea36,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.085,7.070581074,,P1990,P1990,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.333425506,0.15321788,1,12/07/2021,12/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-22,MAT-POS-5cd9ea36,COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.104,6.982966661,,P1978,P1978,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.240997218,0.15349095,1,12/07/2021,12/07/2021,11/07/2021,11/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-23,MAT-POS-5cd9ea36,CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,TRUE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.12,6.920818754,,P2057,P2057,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.250984813,0.15433168,1,12/07/2021,12/07/2021,11/07/2021,01/09/2021,8,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5cd9ea36-24,MAT-POS-5cd9ea36,N#CCS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,"Quick analogs from sulfonyl halides available at Enamine EN300-125024, EN300-134034, EN300-1168264, EN300-128272, EN300-125018, EN300-133726, EN300-6762924, EN300-207495, EN300-304164, EN300-190372, EN300-1120624, EN300-681338, EN300-01637, EN300-14459, EN300-28347, EN300-96652, EN300-71869, EN300-1612267, EN300-40121, EN300-81521, EN300-30732, EN300-74026, EN300-74026, EN300-50576",0.33,6.48148606,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.252390316,0.23373085,2,12/07/2021,12/07/2021,11/07/2021,05/08/2021,7,7,FALSE,862,23,385,32,32,MANUAL_POSSIBLY,101.6117544,32.73144737,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c0609ef7-1,MAT-POS-c0609ef7,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(F)F)ccc12,,Matthew Robinson,TRUE,TRUE,TRUE,TRUE,FALSE,Open chain adaptation of BEN-DND-0ac71396-1.,2.25,5.647817482,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.271959953,0.18996543,2,12/07/2021,12/07/2021,11/07/2021,12/09/2021,8,7,FALSE,862,1,46,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-de87a406-1,PET-UNK-de87a406,CC(C)(F)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The single design in the submission is opens the cyclopropane ring of MAT-POS-5cd9ea36-9 and can also be regarded as derived from EDJ-MED-76744c27-2 and PET-UNK-af70882d-1 Protein-ligand complex (P0157 A chain) was energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3] Binding modes predicted for design 1. I do not have a high degree of confidence in the modelled orientations of the group linked to sulfonyl S,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.349967838,0.23449181,2,,12/07/2021,,,-1,7,FALSE,620,1,570,84,84,MANUAL,19.98474747,14.64072222,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-1,PET-UNK-757f8bc8,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC(C)(C)C#N)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.733566539,0.6873249,,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-2,PET-UNK-757f8bc8,COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.684372725,0.6655416,,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-3,PET-UNK-757f8bc8,COCCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.469768434,0.74159867,,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-4,PET-UNK-757f8bc8,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CN(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.634511675,0.7327483,,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-5,PET-UNK-757f8bc8,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.640282854,0.33540875,3,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-6,PET-UNK-757f8bc8,COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.589519024,0.33512506,3,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-7,PET-UNK-757f8bc8,COCCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.367492506,0.34519762,3,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-8,PET-UNK-757f8bc8,CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.536992039,0.4196444,3,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-9,PET-UNK-757f8bc8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC(C)(C)C#N)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.844137356,0.8392754,,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-10,PET-UNK-757f8bc8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC(C)(C)OC)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.794943541,0.5356099,5,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-11,PET-UNK-757f8bc8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CCOC)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.585094985,0.8853724,,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-757f8bc8-12,PET-UNK-757f8bc8,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CN(C)C)Cc2ccc(Cl)cc21,,Peter Kenny,FALSE,FALSE,FALSE,FALSE,FALSE,The 12 designs in the submission combine 4 THIQ sulfonamides with 3 configurational locks (the usual methoxy although I’ve included acetylenyl and methyl in case elimination of methanol is a concern). I see Designs 1 and 2 (derived from PET-UNK-af70882d-1 and EDJ-MED-76744c27-2 respectively as being of higher priority Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-14] Binding modes predicted for Designs 1-12,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.751091775,0.89693046,,,12/07/2021,,,-1,7,FALSE,620,12,622,89,89,MANUAL_POSSIBLY,17.16152104,15.76389935,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-668afc53-1,PEI-IMP-668afc53,COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1,,Peihao Zhao,FALSE,TRUE,TRUE,TRUE,FALSE,N-chloroacetyl covalent inhibitor - aromatic extension.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.045950051,0.08557322,1,,12/07/2021,,28/07/2021,7,7,FALSE,12,2,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-668afc53-2,PEI-IMP-668afc53,COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1,,Peihao Zhao,FALSE,TRUE,TRUE,TRUE,FALSE,N-chloroacetyl covalent inhibitor - aromatic extension.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.369552988,0.16080356,2,,12/07/2021,,28/07/2021,7,7,FALSE,12,2,57,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-3d837503-1,PEI-IMP-3d837503,CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1,,Peihao Zhao,FALSE,TRUE,TRUE,TRUE,FALSE,Covalent warhead replacement.,,,,,,,,,,FALSE,FALSE,2.244950901,0.17514963,1,,12/07/2021,,28/07/2021,7,7,FALSE,12,5,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-3d837503-2,PEI-IMP-3d837503,C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Peihao Zhao,FALSE,TRUE,TRUE,TRUE,FALSE,Covalent warhead replacement.,,,,,,,,,,FALSE,FALSE,1.939568537,0.08245764,0,,12/07/2021,,28/07/2021,7,7,FALSE,12,5,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-3d837503-3,PEI-IMP-3d837503,C=CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Peihao Zhao,FALSE,TRUE,TRUE,TRUE,FALSE,Covalent warhead replacement.,,,,,,,,,,FALSE,FALSE,2.154604746,0.08550047,0,,12/07/2021,,28/07/2021,7,7,FALSE,12,5,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-3d837503-4,PEI-IMP-3d837503,C#CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,,Peihao Zhao,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent warhead replacement.,,,,,,,,,,FALSE,FALSE,2.157436462,0.08765997,0,,12/07/2021,,,-1,7,FALSE,12,5,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-3d837503-5,PEI-IMP-3d837503,O=S(=O)(c1ccccc1)N1CCN(CC2CO2)CC1,,Peihao Zhao,FALSE,FALSE,FALSE,FALSE,FALSE,Covalent warhead replacement.,,,,,,,,,,FALSE,FALSE,2.34134945,0.15544294,1,,12/07/2021,,,-1,7,FALSE,12,5,31,3,3,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PEI-IMP-e4a008a2-1,PEI-IMP-e4a008a2,O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1,,Peihao Zhao,FALSE,FALSE,FALSE,FALSE,FALSE,Piperazine replacement.,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.788773556,0.2783929,1,,12/07/2021,,,-1,7,FALSE,12,1,25,2,2,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-ba2aea69-1,JUL-TUD-ba2aea69,O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot. In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.187032707,0.15949145,1,,12/07/2021,,,-1,7,FALSE,158,2,3971,1658,,MANUAL_POSSIBLY,615.224205,99.08111854,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-2,JUL-TUD-06b2044f,O=C(Nc1cnn2ccncc12)C1CCc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.202320466,0.1596732,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-3,JUL-TUD-06b2044f,Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.253030131,0.24181092,2,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-4,JUL-TUD-06b2044f,Cc1c(Cl)c(Cl)cc2c1OCC(C)C2C(=O)Nc1cnc2n1CCC2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.891610556,0.444171,4,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-5,JUL-TUD-06b2044f,O=C(Nc1cnn(CC2CCOC2)c1)C1Cc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.418256214,0.32178983,2,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-6,JUL-TUD-06b2044f,CC1COc2c(F)cc(Cl)cc2C1C(=O)Nc1cnc2c(F)cccn12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.727074514,0.38045505,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-7,JUL-TUD-06b2044f,CC1COc2cc(Cl)c(Cl)cc2C1C(=O)Nc1cnnn1CC1CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.766110995,0.3966876,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-8,JUL-TUD-06b2044f,CCn1nncc1NC(=O)C1c2cc(Cl)c(Cl)cc2OCC1C,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.736477376,0.36210787,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-9,JUL-TUD-06b2044f,CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.620581056,0.21519873,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-10,JUL-TUD-06b2044f,Cn1ncc(NC(=O)C2COc3cc(Cl)c(Cl)cc32)c1C1CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.255454623,0.22581159,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-11,JUL-TUD-06b2044f,CN1CC(C(=O)Nc2cnn(C)c2C2CC2)Cc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.210141598,0.33930558,2,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-12,JUL-TUD-06b2044f,CN1CCc2c(NC(=O)C3CCc4ccc(Cl)c(Cl)c43)cncc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.352756916,0.3318778,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-13,JUL-TUD-06b2044f,COc1c(Cl)cc(Cl)c2c1C(C(=O)Nc1cnn3ccccc13)CC2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.295543256,0.39411452,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-14,JUL-TUD-06b2044f,O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1cnc2cccnn12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.212864522,0.2350126,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-15,JUL-TUD-06b2044f,Cc1[nH]ncc1N1CCC(c2ccc(Cl)c(Cl)c2)C1=O,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.096404031,0.23393553,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-16,JUL-TUD-06b2044f,Cn1cc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)c(C(C)(C)C)n1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.215533981,0.26052257,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-17,JUL-TUD-06b2044f,Cc1cc2c(c(C)c1Cl)C(C(=O)Nc1ncnc3cn(C)nc13)CCO2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.558884299,0.27359444,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-18,JUL-TUD-06b2044f,Cc1nn(CC2CC2)cc1NC(=O)Cc1cc(Cl)c(Cl)cc1F,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.458084828,0.10874055,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-19,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.690841407,0.26221773,2,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-20,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1nccn2ncnc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.698555367,0.08536043,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-21,JUL-TUD-06b2044f,O=C(Nc1cnc2n1CCCC2)C1Cc2c(F)cc(Cl)c(Cl)c21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.498391483,0.36802778,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-22,JUL-TUD-06b2044f,O=C(Nc1cnn2c1CCCC2)C1Cc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.280327527,0.24565387,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-23,JUL-TUD-06b2044f,O=C(Nc1cnn2c1CCCC2)C1CCc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.240044942,0.15953119,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-24,JUL-TUD-06b2044f,O=C(Nn1nncc1C1CC1)C1COc2cc(Br)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.779224443,0.38199055,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-25,JUL-TUD-06b2044f,O=C(Nn1nncc1C1CC1)C1COc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.659450746,0.3827998,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-26,JUL-TUD-06b2044f,CC(C)(NC(=O)Cc1noc2ccc(F)cc12)c1cccc(Cl)c1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.615181002,0.11297216,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-27,JUL-TUD-06b2044f,COc1c(F)cc(F)c(F)c1CNC(=O)C1COc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.214160296,0.31574786,2,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-28,JUL-TUD-06b2044f,CCn1nc(C)c(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c1C,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.243247479,0.08492656,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-29,JUL-TUD-06b2044f,O=C(c1ccsc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.203257406,0.08365102,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-30,JUL-TUD-06b2044f,Cc1ccc(C(=O)N2CCN(Cc3cc(Cl)c(Cl)cc3F)CC2)s1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.201948074,0.083607756,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-31,JUL-TUD-06b2044f,O=C(Cc1c(F)cc(F)cc1F)NC1CCOc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.91058307,0.15297389,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-32,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.937512836,0.15423164,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-33,JUL-TUD-06b2044f,CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.331959553,0.13462353,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-34,JUL-TUD-06b2044f,CCOc1cc(Cl)c(Cl)cc1CNC(=O)CCn1nc(C)cc1C,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.224203433,0.13220893,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-35,JUL-TUD-06b2044f,COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.33707372,0.16612123,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-36,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2cc(Cl)cc(F)c21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.084944966,0.24833421,2,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-37,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2nccc(Cl)c21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.258182748,0.33689576,2,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-38,JUL-TUD-06b2044f,COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.512519748,0.14149778,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-39,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(F)cn1)NC1COc2c(F)cc(F)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.16788419,0.18346721,1,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-40,JUL-TUD-06b2044f,C#Cc1cccc2cncc(CCNC(=O)C3CCc4cc(Cl)c(Cl)cc43)c12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.309453693,0.31538808,3,,12/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-41,JUL-TUD-06b2044f,O=C(NCCOc1cncc2cnccc12)C1COc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.166904772,0.3268893,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-42,JUL-TUD-06b2044f,O=C(NCCOc1cncc2cccnc12)C1CCc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.058645601,0.22951871,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-43,JUL-TUD-06b2044f,CC(C)(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cn[nH]c2)cc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.380509565,0.13640791,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-44,JUL-TUD-06b2044f,O=C(Nc1cncc2n[nH]cc12)C1Cc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.509844011,0.28262338,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-45,JUL-TUD-06b2044f,CC1(C)CCN(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.807807338,0.11814596,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-46,JUL-TUD-06b2044f,CC(C)CN1CC(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.295915484,0.31767198,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-47,JUL-TUD-06b2044f,O=C(Nc1cncc2cnccc12)C1CCN(Cc2c(F)cc(Cl)cc2Cl)C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.969691577,0.19828969,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-48,JUL-TUD-06b2044f,COC(=O)N1CC(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.937182582,0.21404736,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-49,JUL-TUD-06b2044f,O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.191830824,0.27063188,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-50,JUL-TUD-06b2044f,O=C(Nc1cncc2c1OCC2)C1Cc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.294740714,0.34702614,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-51,JUL-TUD-06b2044f,CC1(C(=O)Nc2cncc3cnccc23)CC1c1cc(Cl)cc(Cl)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.541803526,0.2889111,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-52,JUL-TUD-06b2044f,CC1CN(C(=O)Cc2cncc3ccccc23)Cc2ccc(Cl)c(Cl)c21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.001484743,0.25261155,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-53,JUL-TUD-06b2044f,O=C1CC(CN(Cc2cccc(Cl)c2Cl)C(=O)Cc2cncc3ccccc23)CCN1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.085148693,0.20853491,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-54,JUL-TUD-06b2044f,CC1CN(C(=O)Nc2cncc3ccccc23)CC1c1ccc(Cl)c(Cl)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.131550996,0.29059014,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-55,JUL-TUD-06b2044f,CCn1cncc1NC(=O)C1c2cc(Cl)cc(Cl)c2OCC1C,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.696050933,0.3620005,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-56,JUL-TUD-06b2044f,CCOc1c(Cl)cc(Cl)cc1CNc1cncc(C2CC2)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.3385643,0.09052141,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-57,JUL-TUD-06b2044f,O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.312597824,0.08874946,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-58,JUL-TUD-06b2044f,O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.758700016,0.19632676,0,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-59,JUL-TUD-06b2044f,COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.617756396,0.15572241,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-60,JUL-TUD-06b2044f,CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.194237174,0.38604233,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-61,JUL-TUD-06b2044f,CCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415062572,0.39949268,4,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-62,JUL-TUD-06b2044f,COCCCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.406033428,0.43535563,4,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-63,JUL-TUD-06b2044f,CCn1ncc2c(NC(=O)C3CCOc4cc(Cl)c(Cl)cc43)nncc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.414889733,0.38857138,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-64,JUL-TUD-06b2044f,CN(C(=O)C1CN(C2CCCC2)c2cc(Cl)c(Cl)cc21)c1cncnc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.373981833,0.31472874,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-65,JUL-TUD-06b2044f,CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1CCNC1=O,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.804720684,0.15640025,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-66,JUL-TUD-06b2044f,CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.079826267,0.26916724,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-67,JUL-TUD-06b2044f,O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O)Nc1cncc2c1CCN2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.745560429,0.21083994,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-68,JUL-TUD-06b2044f,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnnn1C1CCOCC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.608809703,0.13055713,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-69,JUL-TUD-06b2044f,COc1c(Cl)c(Cl)cc2c1C(C)C(C(=O)NCc1cncc3ccccc13)O2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.528688776,0.4971817,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-70,JUL-TUD-06b2044f,COc1c(Cl)cc(Cl)cc1CN(CC1COC1)C(=O)Cn1nnc2c1CCCC2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.047685935,0.13483703,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-71,JUL-TUD-06b2044f,COc1c(Cl)cc(Cl)cc1CN1CCN(CC2CCC(=O)N2)CC1=O,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.125904637,0.3199653,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-72,JUL-TUD-06b2044f,O=C(c1cncc2ccc(F)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.211905429,0.088044144,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-73,JUL-TUD-06b2044f,COc1c(Cl)cc(Cl)cc1CN1CCN(C(=O)c2cncc3ccc(F)cc23)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.405561997,0.13185416,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-74,JUL-TUD-06b2044f,COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.221281233,0.09012194,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-75,JUL-TUD-06b2044f,COc1c(Cl)cc(Cl)cc1CS(=O)(=O)N1CCN(c2c(F)ncc3ccccc23)C1=O,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.031526959,0.6602284,,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-76,JUL-TUD-06b2044f,O=C(Nc1cncs1)C1COc2c(F)c(Cl)cc(Cl)c21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.739528207,0.26538137,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-77,JUL-TUD-06b2044f,COc1cc(Cl)c(Cl)c2c1N(C(=O)Nc1cncc3ccc(C4CC4)cc13)CC2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.799434528,0.31609198,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-78,JUL-TUD-06b2044f,COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.820337685,0.31149277,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-79,JUL-TUD-06b2044f,O=C1C(c2ccc(Cl)c(Cl)c2)CCN1c1cnnnc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.30146583,0.2397164,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-80,JUL-TUD-06b2044f,COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.213785654,0.19088596,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-81,JUL-TUD-06b2044f,COc1ncncc1N1CCN(Cc2cc(Cl)cc(Cl)c2OC)C1=O,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.735795192,0.24284641,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-82,JUL-TUD-06b2044f,O=C(Cn1ncc2cccnc21)NCc1cc(F)c(Cl)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.34178924,0.08854722,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-83,JUL-TUD-06b2044f,Cc1cc(Cl)c(Cl)cc1C(=O)N1CCCC1(C)C(=O)Nc1cncc2ccccc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,Ugi,FALSE,FALSE,3.053893038,0.19967547,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-84,JUL-TUD-06b2044f,Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.757829704,0.1634395,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-85,JUL-TUD-06b2044f,O=C(Cn1cncn1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.138248165,0.08392221,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-86,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1cnnn1CC1CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.741638616,0.16388653,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-87,JUL-TUD-06b2044f,O=C(Nc1cncn1CC1CC1)C1COc2ccc(Cl)c(Cl)c21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.427043317,0.2542504,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-88,JUL-TUD-06b2044f,Cc1nnc2cncc(NC(=O)C3COc4ccc(Cl)c(Cl)c43)n12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.544387685,0.26188472,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-89,JUL-TUD-06b2044f,O=C1N(CCC2CCc3cc(Cl)c(Cl)cc3C2)CCN1c1cncc2ccccc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.128525114,0.45235348,4,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-90,JUL-TUD-06b2044f,Cn1cc(N(Cc2cccnc2)C(=O)C2CCOc3cc(F)c(Cl)cc32)cn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.268496769,0.2929299,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-91,JUL-TUD-06b2044f,N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.583466214,0.18012115,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-92,JUL-TUD-06b2044f,Cn1cnc2c(N3CCN(Cc4cc(Cl)c(Cl)cc4F)C3=O)cncc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.863050775,0.24279922,3,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-93,JUL-TUD-06b2044f,Cn1ncc2c(NC(=O)C3Cc4c(ccc(Cl)c4Cl)O3)cncc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.228176146,0.18088487,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-94,JUL-TUD-06b2044f,Cn1nncc1NC(=O)Cc1c(Cl)ccc(Cl)c1OCC1CCO1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.333207976,0.23626111,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-95,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.158141988,0.23412806,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-96,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1cnn2ccncc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.659917898,0.08503691,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-97,JUL-TUD-06b2044f,O=C(Cc1cc(F)c(Cl)cc1Cl)Nn1cnnc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.722548041,0.08500075,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-98,JUL-TUD-06b2044f,O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.297188566,0.0837833,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-99,JUL-TUD-06b2044f,O=C(Cc1cc(F)cc(F)c1F)Nc1cnn(CC2CCOC2)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.002467549,0.15381554,1,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-100,JUL-TUD-06b2044f,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCNCC1Cn1ccnn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.083665222,0.28845042,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-101,JUL-TUD-06b2044f,O=C(Cc1cncc(-n2ccnc2)c1)N1CCc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.624887775,0.16132031,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-102,JUL-TUD-06b2044f,O=C(NCCn1cnc2ccncc21)C1COc2c(Cl)cc(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.209642769,0.31722564,2,,13/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-103,JUL-TUD-06b2044f,O=C(Nc1cncc2c1CCN2CCO)C1COc2c(Cl)cc(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.426174348,0.3800678,3,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-104,JUL-TUD-06b2044f,O=C(NCc1cncc2c1CCCC2)C1Cc2c(ccc(Cl)c2F)O1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.259165846,0.2595716,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-105,JUL-TUD-06b2044f,O=C(Nc1ccc(F)nc1)C1CCN(C(=O)CC2CCOc3cc(Cl)c(Cl)cc32)C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.319528802,0.35689166,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-106,JUL-TUD-06b2044f,O=C(Nn1cnc2c(F)cc(F)cc21)C1COc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.372664857,0.72661686,,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-107,JUL-TUD-06b2044f,O=C1C(c2cc(F)c(F)cc2F)CCCN1c1cncn2cnnc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.490869583,0.24415518,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-108,JUL-TUD-06b2044f,O=C1C(c2ccc(Cl)c(Cl)c2)CCCN1Cc1c[nH]cn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.142497461,0.26113603,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-109,JUL-TUD-06b2044f,O=C1CC(CCc2ccc(Cl)c(Cl)c2)CN1c1cncc2cnccc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.00140456,0.31406918,3,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-110,JUL-TUD-06b2044f,O=C1N(Cc2cc(Cl)ccc2Cl)CCN1c1cnnc2c(F)cccc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.617538013,0.20723163,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-111,JUL-TUD-06b2044f,O=C1N(Cc2ccccc2Cl)CCN1c1cncc2ccc(Cl)cc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.341987775,0.18577039,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-112,JUL-TUD-06b2044f,O=C1N(Cc2ccc(Cl)cc2Cl)CCN1c1cncc2ccccc12,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.310676236,0.18098977,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-113,JUL-TUD-06b2044f,O=C1NCc2c(NC(=O)N3CCc4c(Cl)ccc(Cl)c43)cncc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.955222849,0.17652434,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-114,JUL-TUD-06b2044f,CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.710166407,0.25146067,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-115,JUL-TUD-06b2044f,CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.462728501,0.08484252,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-116,JUL-TUD-06b2044f,CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCOC2=O)C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.026776725,0.327963,3,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-117,JUL-TUD-06b2044f,O=C(Cc1cc(Cl)c(Cl)cc1F)NCCC(O)c1cncnc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.95200318,0.17825463,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-118,JUL-TUD-06b2044f,O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.384805516,0.17827603,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-119,JUL-TUD-06b2044f,Cn1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3F)CC2)cn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.331273217,0.10609932,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-120,JUL-TUD-06b2044f,O=C(Cc1cc(F)cc(F)c1)NCc1cc(Cl)c(Cl)cc1-n1cncn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.454452672,0.1675551,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-121,JUL-TUD-06b2044f,CN(C(=O)Cc1cc(F)c(F)cc1F)C(CCO)c1ccc(F)c(Cl)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.959461132,0.22934297,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-122,JUL-TUD-06b2044f,CC1CN(C(=O)Cc2ccco2)C(C)CN1CCc1cc(F)c(F)cc1F,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.372654468,0.24069884,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-123,JUL-TUD-06b2044f,CC1c2cc(Cl)c(Cl)cc2C(=O)N1CC(=O)NCc1ccoc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,Ugi,FALSE,FALSE,3.106253661,0.3567176,3,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-124,JUL-TUD-06b2044f,Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.065200169,0.15427226,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-125,JUL-TUD-06b2044f,Cc1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2-n2ccnc2C)[nH]n1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.833452115,0.17528784,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-126,JUL-TUD-06b2044f,O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.065173754,0.08365237,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-127,JUL-TUD-06b2044f,CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.446615665,0.088434115,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-128,JUL-TUD-06b2044f,O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,1.9541132,0,0,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-129,JUL-TUD-06b2044f,CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.409484916,0.23428303,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-130,JUL-TUD-06b2044f,O=C(Cn1ccnc1)N(Cc1cc(Cl)c(Cl)cc1F)C1CCOCC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.645198582,0.16005766,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-131,JUL-TUD-06b2044f,COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.171924207,0.2522297,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-132,JUL-TUD-06b2044f,COCC1c2cnn(C)c2CCN1C(=O)Cc1cc(F)c(Cl)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.187969692,0.25273433,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-133,JUL-TUD-06b2044f,COCCOCC1c2c(ncn2C)CCN1C(=O)Cc1cc(Cl)c(Cl)cc1F,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.414596414,0.23552434,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-134,JUL-TUD-06b2044f,COc1c(COCC(=O)NC2CCOC2=O)ccc(Cl)c1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.014889732,0.23355043,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-135,JUL-TUD-06b2044f,O=C(NCc1cc(F)c(F)cc1-c1ccncc1)C1(c2ccc(Cl)c(Cl)c2)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.467432443,0.16003942,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-136,JUL-TUD-06b2044f,O=C(c1ccoc1)N1CCN(Cc2cc(Cl)cc(Cl)c2F)CC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.329821903,0.08307348,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-137,JUL-TUD-06b2044f,Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.248455879,0.1140319,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-138,JUL-TUD-06b2044f,Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.172369408,0.08655756,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-139,JUL-TUD-06b2044f,Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.693923528,0.21485287,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-140,JUL-TUD-06b2044f,Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.782114155,0.15605542,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-141,JUL-TUD-06b2044f,O=C(Cc1n[nH]c(=O)c2ccc(F)cc12)N(Cc1ccc(Cl)c(Cl)c1)C1CCCC1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.479003625,0.21814276,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-142,JUL-TUD-06b2044f,O=C1C(N(Cc2ccc(Cl)c(Cl)c2)Cc2ccco2)CCN1Cc1ccccc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.791335575,0.15785468,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-143,JUL-TUD-06b2044f,O=C(NCc1cc(Cl)c(Cl)cc1-n1cncn1)C1COc2ncccc2C1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.275089388,0.41367096,4,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-144,JUL-TUD-06b2044f,Cc1nc(CCNC(=O)C2(c3ccc(Cl)c(Cl)c3)CC2)co1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.54454656,0.087478,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-145,JUL-TUD-06b2044f,O=C(Cn1cnnn1)NCc1ccc(Cl)c(Cl)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.135435335,0.08234818,0,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-146,JUL-TUD-06b2044f,O=C(Cn1cc(C2CC2)nn1)NCc1ccc(Cl)c(Cl)c1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.260641013,0,0,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-147,JUL-TUD-06b2044f,Clc1ccc(CN2CCc3nnc(CN4CCOCC4)n3CC2)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.362303174,0.08285897,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-148,JUL-TUD-06b2044f,Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,3.114661937,0.15425164,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-149,JUL-TUD-06b2044f,N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.898366716,0.16518043,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-150,JUL-TUD-06b2044f,O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.648352433,0.21229629,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-151,JUL-TUD-06b2044f,O=C(Cc1cc(C(=O)N2CCOCC2)[nH]n1)NCc1cc(Cl)cc(F)c1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.676556731,0.22383873,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-152,JUL-TUD-06b2044f,O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.444399344,0.09018116,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-153,JUL-TUD-06b2044f,O=C(Cn1nnnc1CN1CCOCC1)NCc1c(Cl)cc(F)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.519832816,0.09020365,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-154,JUL-TUD-06b2044f,O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.899233377,0.31078565,2,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-155,JUL-TUD-06b2044f,O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.220650544,0.09049743,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-156,JUL-TUD-06b2044f,O=C(NCc1cocn1)NCc1c(F)cc(F)cc1Cl,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.71175096,0.09225429,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JUL-TUD-06b2044f-157,JUL-TUD-06b2044f,O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21,,Julien Hazemann,FALSE,FALSE,FALSE,FALSE,FALSE,"In the frame of a collaboration with the Czodrowski AG and Idorsia Pharmaceuticals, the submitted compounds were designed with a Deep Generative Model (DGM) using Reinforcement Learning (RL). Using Covid Moonshot data and ChEMBL data, privileged fragments were identified by Matched Molecular Pairs and a scoring components was developed. Crystal structures (Fragalysis data) with non-covalent ligands were selected and used for a shape and 3D-Pharmacophore scoring component. The scoring components were used in RL fashion to train a DGM to generate potential SARS-COV-2 Mpro inhibitors. Molecules were then generated. The molecules were prioritized by Machine Learning for synthesizability and binding affinity. Finally, the generated molecules were further assessed by template docking using 3 selected PDB files (MPro-x12692, MPro-x11294 and Mpro-P0009) covering 3 main series (amino-pyridine, Ugi and quinolone series). 157 molecules were then selected and submitted to Covid Moonshot",,,,,,,,,,FALSE,FALSE,2.874194086,0.15980545,1,,14/07/2021,,,-1,7,FALSE,158,156,991,139,139,DOCKING,14.32784483,12.04936207,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-b711d804-1,CLI-TLC-b711d804,Cc1c(C#N)nc2ccc3n2c1[C@H]([C@@H]1OC[C@H](C)[C@H]1C=O)OC3,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"I have not found this scaffold, so perhaps it would be novel if it were actually synthesized. There are similar scaffolds in Zinc15, and it has some similarity to PRODOLIC ACID (https://drugs. ncats. io/drug/U8EX2DRD73)",,,,,,,,,,FALSE,FALSE,4.917038596,0.9425804,,,14/07/2021,,,-1,7,FALSE,1878,1,220,37,37,MANUAL_POSSIBLY,9.787433155,10.90481016,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNK-4c50f32e-1,VIC-UNK-4c50f32e,NCCc1cc(CC2CC2)cc2c(C3CCCC(O)C3)cc(C3CCCC3)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.504461384,0.5682169,,,14/07/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-86c60949-1,MAT-POS-86c60949,O=C(Nc1cncc2cc(F)ccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.201775591,0.32121873,2,,14/07/2021,,15/07/2021,7,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-86c60949-2,MAT-POS-86c60949,CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,,,,P1812,P1812,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.209450635,0.28288046,2,,14/07/2021,,15/07/2021,7,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-86c60949-3,MAT-POS-86c60949,O=C(Nc1cncc2ccc(CN3CC4(CNC4)C3)cc12)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.772145643,0.30135125,2,,14/07/2021,,15/07/2021,7,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNK-3519edcd-1,VIC-UNK-3519edcd,NCCc1cc(CC2CC2)cc2c(C3CCC(N)CC3O)cc(C3CN=CN3)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.570856651,0.9857705,,,14/07/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e194df51-1,MAT-POS-e194df51,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0368,7.434152181,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.476034935,0.23360352,2,15/07/2021,15/07/2021,15/07/2021,28/07/2021,7,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e194df51-2,MAT-POS-e194df51,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,4.11,5.386158178,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.476034935,0.23360352,2,15/07/2021,15/07/2021,15/07/2021,28/07/2021,7,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bfd29aac-1,MAT-POS-bfd29aac,Cn1ncc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c21,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,2.53,5.596879479,,P2070,P2070,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.841884919,0.28186244,3,15/07/2021,15/07/2021,15/07/2021,18/08/2021,7,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bfd29aac-2,MAT-POS-bfd29aac,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cn[nH]c34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.05,5.978810701,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.790592506,0.27049506,2,15/07/2021,15/07/2021,15/07/2021,29/09/2021,8,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-1,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.38822224,0.47139296,3,,15/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-2,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3cn[nH]c23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.782942955,0.49205464,3,,15/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-3,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.832367697,0.49842277,4,,15/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-4,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.686508236,0.50739455,3,,15/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-5,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.722068527,0.5034322,3,,16/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-6,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.502023371,0.4716492,3,,16/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-7,PET-UNK-81b485b5,COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.595589192,0.5857677,5,,16/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-8,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.747533787,0.52892816,5,,16/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-9,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.58155643,0.51997125,4,,17/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-10,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.71843541,0.53209513,5,,17/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-11,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.688574886,0.5277214,5,,17/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-12,PET-UNK-81b485b5,CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.563223769,0.5390495,5,,17/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-13,PET-UNK-81b485b5,COc1cc2c(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.707469681,0.53068244,5,,18/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-14,PET-UNK-81b485b5,COc1cc2cncc(NC(=O)[C@]3(OC)CCOc4c(F)cc(Cl)cc43)c2cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.689758424,0.5805905,5,,18/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-15,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.38822224,0.47139296,3,,18/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-16,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3cn[nH]c23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.782942955,0.49205464,3,,18/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-17,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3cnn(C)c23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.832367697,0.49958095,4,,19/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-18,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.686508236,0.50739455,3,,19/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-19,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3occc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.722068527,0.5034322,3,,19/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-20,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.502023371,0.4716492,3,,19/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-21,PET-UNK-81b485b5,COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.595589192,0.5857677,5,,20/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-22,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.747533787,0.52952594,5,,20/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-23,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.58155643,0.51890326,4,,20/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-24,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.71843541,0.5332482,5,,20/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-25,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.688574886,0.52339685,4,,21/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-26,PET-UNK-81b485b5,COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.563223769,0.54646355,5,,21/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-27,PET-UNK-81b485b5,COc1cc2c(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)cncc2cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.707469681,0.5294862,5,,21/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-81b485b5-28,PET-UNK-81b485b5,COc1cc2cncc(NC(=O)C3(OC)CCOc4c(F)cc(Cl)cc43)c2cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0157 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0157 A chain protein structure [2] P0157 A chain crystallographic ligand (PET-UNK-29afea89-2) [3-16] Binding modes for Designs 1-14,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.689758424,0.58058566,5,,21/07/2021,,,-1,7,FALSE,1878,28,294,39,39,MANUAL_POSSIBLY,15.74259953,15.97836511,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-07b743f6-1,JOH-SUS-07b743f6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Only 1 enantiomer shown as an example,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.943429297,0.3320582,3,,21/07/2021,,,-1,7,FALSE,1878,7,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-07b743f6-2,JOH-SUS-07b743f6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Only 1 enantiomer shown as an example,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.048402295,0.47552598,3,,22/07/2021,,,-1,7,FALSE,1878,7,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-07b743f6-3,JOH-SUS-07b743f6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Only 1 enantiomer shown as an example,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.563522625,0.32387504,3,,22/07/2021,,,-1,7,FALSE,1878,7,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-07b743f6-4,JOH-SUS-07b743f6,N#CC1COC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Only 1 enantiomer shown as an example,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.083685485,0.47401497,4,,22/07/2021,,,-1,7,FALSE,1878,7,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-07b743f6-5,JOH-SUS-07b743f6,N#CC1OCC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Only 1 enantiomer shown as an example,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.068177793,0.47843134,3,,22/07/2021,,,-1,7,FALSE,1878,7,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-07b743f6-6,JOH-SUS-07b743f6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Only 1 enantiomer shown as an example,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.840030773,0.41452247,3,,23/07/2021,,,-1,7,FALSE,1878,7,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-SUS-07b743f6-7,JOH-SUS-07b743f6,N#CC1OC1S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Only 1 enantiomer shown as an example,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.055028239,0.75005436,,,23/07/2021,,,-1,7,FALSE,1878,7,40,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-bfb4c0fd-1,JOH-UNI-bfb4c0fd,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.307041945,0,0,,23/07/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TET-ENA-1a76f195-1,TET-ENA-1a76f195,COC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.102051011,0.2344729,1,,23/07/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, TET-ENA-382364b7-1,TET-ENA-382364b7,CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.994755797,0.23905864,2,,24/07/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ddd54c7-1,PET-UNK-5ddd54c7,N#C[C@H]1CO[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Models were generated by editing crystallographic ligands and energy minimization was not carried out. The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-4] Predicted binding modes for PET-UNK-3e354a91-1 and Design 1 [5] P0010 A chain protein structure [6] P0010 A chain ligand (PET-UNK-c9c1e0d8-4) [7] Predicted binding mode for Design 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.570879227,0.3527717,3,,24/07/2021,,,-1,7,FALSE,1878,2,444,64,64,MANUAL_POSSIBLY,24.52728088,17.21107267,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ddd54c7-2,PET-UNK-5ddd54c7,N#C[C@H]1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Models were generated by editing crystallographic ligands and energy minimization was not carried out. The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-4] Predicted binding modes for PET-UNK-3e354a91-1 and Design 1 [5] P0010 A chain protein structure [6] P0010 A chain ligand (PET-UNK-c9c1e0d8-4) [7] Predicted binding mode for Design 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.405617204,0.32368684,2,,24/07/2021,,,-1,7,FALSE,1878,2,444,64,64,MANUAL_POSSIBLY,24.52728088,17.21107267,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-194f9da3-1,PET-UNK-194f9da3,N#C[C@H]1CN[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Models were generated by editing crystallographic ligands and energy minimization was not carried out. The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-4] Predicted binding modes Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.522417688,0.35436141,3,,24/07/2021,,,-1,7,FALSE,1878,2,297,42,42,MANUAL_POSSIBLY,17.66392576,15.32056277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-194f9da3-2,PET-UNK-194f9da3,CN1C[C@H](C#N)N(c2cncc3ccccc23)C(=O)[C@@H]1c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Models were generated by editing crystallographic ligands and energy minimization was not carried out. The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-4] Predicted binding modes Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.48950644,0.36336884,3,,25/07/2021,,,-1,7,FALSE,1878,2,297,42,42,MANUAL_POSSIBLY,17.66392576,15.32056277,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b3e0acc5-1,ALP-POS-b3e0acc5,CS(=O)(=O)CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.119825342,0.37240082,3,,25/07/2021,,01/09/2021,8,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-b3e0acc5-2,ALP-POS-b3e0acc5,O=C(Nc1cncc2c1CCC2O)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.472430795,0.24851441,1,,25/07/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-1,DAR-DIA-9f765dc6,O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.090908444,0.28843826,2,,25/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-2,DAR-DIA-9f765dc6,O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.067508444,0.31396228,3,,26/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-3,DAR-DIA-9f765dc6,O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.090908444,0.28843826,2,,26/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-4,DAR-DIA-9f765dc6,O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.090908444,0.28843826,2,,26/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-5,DAR-DIA-9f765dc6,O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.067508444,0.31396228,3,,26/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-6,DAR-DIA-9f765dc6,O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.067508444,0.31396228,3,,27/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-7,DAR-DIA-9f765dc6,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.21843383,0.37542096,3,,27/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-8,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.21843383,0.37542096,3,,27/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-9,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.21843383,0.37542096,3,,27/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-10,DAR-DIA-9f765dc6,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.198530382,0.41423494,3,,27/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-11,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.198530382,0.41423494,3,,28/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-12,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.198530382,0.41423494,3,,28/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-13,DAR-DIA-9f765dc6,CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.554155822,0.82488596,,,28/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-14,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.554155822,0.82488596,,,28/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-15,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.554155822,0.82488596,,,29/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-16,DAR-DIA-9f765dc6,CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.526719367,0.7724479,,,29/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-17,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.526719367,0.7724479,,,29/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAR-DIA-9f765dc6-18,DAR-DIA-9f765dc6,CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,X-ray structure of EDJ-MED-015fb6b4-2 shows lactam carbonyl pushes Gln189 up increasing space/access to S3/S4 pockets that may tolerate fluoro/chloro substituents and possible larger groups,,,,,,,,,Ugi,FALSE,FALSE,3.526719367,0.7724479,,,29/07/2021,,,-1,7,FALSE,1878,18,192,27,27,MANUAL_POSSIBLY,31.98298701,17.09375195,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-419aafdb-1,MAT-POS-419aafdb,CCS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.072887149,0.25058204,2,,30/07/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-419aafdb-2,MAT-POS-419aafdb,O=C(Nc1cncc2ccc(NS(=O)(=O)C3CC3)cc12)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.145592264,0.2511903,2,,30/07/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1ecf5680-1,MAT-POS-1ecf5680,CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.06263285,0.2542098,2,,30/07/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1ecf5680-2,MAT-POS-1ecf5680,O=C(Nc1cncc2cc(NS(=O)(=O)C3CC3)ccc12)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.135687544,0.23665212,2,,30/07/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-1,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2cnc(F)c3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.399309952,0.35647988,3,,31/07/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-2,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2cnc(F)c3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.399309952,0.35647988,3,,31/07/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-3,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2c(F)ncc3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.402636625,0.38943803,4,,31/07/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-4,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2c(F)ncc3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.402636625,0.38943803,4,,31/07/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-5,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.466669869,0.36187857,3,,01/08/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-6,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.466669869,0.36187857,3,,01/08/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-7,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2c(C(F)F)ncc3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.507537974,0.2848402,2,,01/08/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-99d163e5-8,JOH-UNI-99d163e5,CO[C@@]1(C(=O)Nc2c(C(F)F)ncc3ccccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,We're back to trying these now. Feel free to send some scaffolds and we'll look at A. O. liabilities and ease of CHF2 incorporation as well as late stage F additions,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.507537974,0.2848402,2,,01/08/2021,,,-1,7,FALSE,1878,8,166,33,33,MANUAL_POSSIBLY,5.000894309,9.032110569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-159244ea-1,EDJ-MED-159244ea,O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.494205469,0.2818011,2,,02/08/2021,,,-1,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-159244ea-2,EDJ-MED-159244ea,Clc1ccc2c(c1)[C@]1(CCO2)CCN(c2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.400692513,0.31920105,2,,02/08/2021,,,-1,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-159244ea-3,EDJ-MED-159244ea,O=C1C[C@]2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.569823688,0.35041744,2,,02/08/2021,,,-1,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-af1eef35-1,MAT-POS-af1eef35,CC(=O)Nc1cn2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2n1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.244509952,0.32439315,3,,02/08/2021,05/08/2021,,-1,7,FALSE,1878,5,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-af1eef35-2,MAT-POS-af1eef35,COC(=O)CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,0.115,6.93930216,,P1982,P1982,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.273476066,0.15610984,1,03/08/2021,03/08/2021,05/08/2021,11/08/2021,7,7,FALSE,1878,5,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-1,EDJ-MED-8bb691af,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.637657893,0.73424995,,,03/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-2,EDJ-MED-8bb691af,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.058067647,0.43799272,3,,03/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-3,EDJ-MED-8bb691af,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.755493424,0.78315955,,,03/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-4,EDJ-MED-8bb691af,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,,,,P2222,P2222,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.712112957,0.3819912,3,,03/08/2021,,29/09/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-5,EDJ-MED-8bb691af,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5ccccc45)C3)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.162026498,0.50377464,4,,03/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-6,EDJ-MED-8bb691af,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,0.121,6.91721463,,P2263,P2263,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,4.119359365,0.39675936,3,04/08/2021,04/08/2021,07/11/2021,07/10/2021,8,7,FALSE,1878,11,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-7,EDJ-MED-8bb691af,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.684706907,0.85257566,,,04/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-8,EDJ-MED-8bb691af,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,. Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,0.107,6.970616222,,P2487,P2487,,Isoquinoline,,Ugi,FALSE,FALSE,3.723414376,0.3993519,3,04/08/2021,04/08/2021,07/08/2021,17/11/2021,8,7,FALSE,1878,11,761,309,309,MANUAL_POSSIBLY,107.854,33.30030743,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-8bb691af-9,EDJ-MED-8bb691af,CNC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.8005055,0.57468903,4,,04/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-668ac5de-1,MIC-UNK-668ac5de,O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)(F)F)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.308754093,0.14407332,1,,05/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-983b399a-2,MAT-POS-983b399a,Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3ccccc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.400692513,0.31920105,2,06/08/2021,06/08/2021,05/08/2021,01/09/2021,8,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-983b399a-3,MAT-POS-983b399a,O=C1CC2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,6.74,5.171340103,,,,,,,,FALSE,FALSE,3.569823688,0.35041744,2,06/08/2021,06/08/2021,05/08/2021,12/09/2021,8,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-3656d29d-1,EDJ-MED-3656d29d,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cccc(C)c34)C2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.795704832,0.46992242,4,,06/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f4dd660-1,EDJ-MED-4f4dd660,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(C)(=O)=O)ccc23)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.262635256,0.4629682,4,,06/08/2021,07/08/2021,,-1,7,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f4dd660-2,EDJ-MED-4f4dd660,CS(=O)(=O)Cc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,,FALSE,FALSE,3.709317719,0.4667213,4,,06/08/2021,07/08/2021,,-1,7,FALSE,1878,7,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f4dd660-3,EDJ-MED-4f4dd660,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(C)(=N)=O)ccc23)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.697332627,0.41374218,3,,06/08/2021,07/08/2021,,-1,7,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f4dd660-4,EDJ-MED-4f4dd660,CS(=N)(=O)Cc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.125836166,0.40817013,3,,06/08/2021,07/08/2021,,-1,7,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f4dd660-5,EDJ-MED-4f4dd660,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(=O)(=O)N(C)C)ccc23)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.379584796,0.49375367,5,,06/08/2021,07/08/2021,,-1,7,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4f4dd660-6,EDJ-MED-4f4dd660,CN(C)S(=O)(=O)Cc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.808493999,0.54262733,5,,06/08/2021,07/08/2021,,-1,7,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7f6e5b75-1,EDJ-MED-7f6e5b75,CC(C)(O)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.32403197,0.2350243,2,,06/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b1cef252-1,EDJ-MED-b1cef252,CNC(=O)CN1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.379194187,0.6730018,,,06/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7889e8da-3,EDJ-MED-7889e8da,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(Cl)ccc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.34,6.468521083,,P2101,P2101,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.086459638,0.25610614,2,06/08/2021,06/08/2021,07/08/2021,12/09/2021,8,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7889e8da-5,EDJ-MED-7889e8da,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.194,6.71219827,,P2090,P2090,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.187289936,0.38489807,4,06/08/2021,06/08/2021,07/08/2021,12/09/2021,8,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7889e8da-6,EDJ-MED-7889e8da,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.0876,7.057495894,,,,,,,,FALSE,FALSE,3.646828975,0.44015566,4,06/08/2021,06/08/2021,07/08/2021,28/10/2021,8,7,FALSE,1878,4,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f3cfbbb5-1,EDJ-MED-f3cfbbb5,Cc1cccc2cncc(N3CCC4(COCc5ccc(Cl)cc54)C3)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.731306279,0.35592702,2,,06/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-a6bab6fb-1,EDJ-MED-a6bab6fb,Cc1cccc2cncc(N3CCC4(CCOc5ccc(Cl)cc54)C3)c12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.581487251,0.35275942,2,06/08/2021,06/08/2021,07/08/2021,29/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c86619f0-1,ALP-POS-c86619f0,O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(F)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.956327384,0.25464743,1,,06/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d7486dd1-1,EDJ-MED-d7486dd1,Cc1cc(S(C)(=O)=O)cc2cncc(N3CCC4(CCOc5ccc(Cl)cc54)C3)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.773583161,0.65904796,,,06/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-83a7b0a0-1,MAT-POS-83a7b0a0,CNC(=O)CN1Cc2ccc(Cl)cc2C(OC)(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.379194187,0.67287254,,,07/08/2021,07/08/2021,,-1,7,FALSE,1878,4,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-83a7b0a0-2,MAT-POS-83a7b0a0,COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.775678044,0.6594672,,,07/08/2021,07/08/2021,,-1,7,FALSE,1878,4,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1bed62cf-1,MAT-POS-1bed62cf,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.159,6.798602876,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.15023073,0.41199502,4,08/08/2021,08/08/2021,07/08/2021,16/09/2021,8,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1bed62cf-2,MAT-POS-1bed62cf,CNC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.26,6.585026652,,,,,,,Ugi,FALSE,FALSE,3.760043217,0.44760922,5,08/08/2021,08/08/2021,07/08/2021,20/10/2021,8,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1bed62cf-3,MAT-POS-1bed62cf,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.222,6.653647026,,P2113,P2113,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.748200513,0.45250055,4,08/08/2021,08/08/2021,07/08/2021,16/09/2021,8,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c20a539d-1,MAT-POS-c20a539d,COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,8.63,5.063989204,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.993641871,0.09814035,1,08/08/2021,08/08/2021,07/08/2021,01/09/2021,8,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c20a539d-2,MAT-POS-c20a539d,COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.10541895,0.1660887,1,08/08/2021,08/08/2021,07/08/2021,12/09/2021,8,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c20a539d-3,MAT-POS-c20a539d,CC1(C)Oc2cc3cncc(NC(=O)Cc4cccc(Cl)c4)c3cc2O1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.52184425,0.36932793,,,08/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c20a539d-4,MAT-POS-c20a539d,CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,2.91,5.536107011,,P2075,P2075,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.281166621,0.18977185,2,08/08/2021,08/08/2021,07/08/2021,12/09/2021,8,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c20a539d-7,MAT-POS-c20a539d,CCS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.02,5.991399828,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.297186691,0.16181456,2,08/08/2021,08/08/2021,07/08/2021,12/09/2021,8,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c20a539d-8,MAT-POS-c20a539d,CCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.24266911,0.1686505,2,,08/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-1,MAT-POS-2e8b2191,CC1(C)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)CN1S(C)(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.332101849,0.39684722,4,,08/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-2,MAT-POS-2e8b2191,CC1(C)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.93189098,0.25945437,1,,08/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-3,MAT-POS-2e8b2191,O=C(Nc1cncc2ccccc12)C1CC(F)(F)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.153672685,0.43171227,4,,08/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-4,MAT-POS-2e8b2191,CC1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.182059172,0.36999962,3,,08/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-5,MAT-POS-2e8b2191,CC1(C(=O)Nc2cncc3ccccc23)COC(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.147339005,0.33303785,3,,08/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-6,MAT-POS-2e8b2191,CC1(C)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)CN1S(=O)(=O)CC1(C#N)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.749800797,0.39458364,4,,08/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-7,MAT-POS-2e8b2191,CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1(C)C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.33461261,0.41580355,3,,08/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-10,MAT-POS-2e8b2191,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.288,6.540607512,,P2072,P2072,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.231233637,0.37191376,3,08/08/2021,08/08/2021,07/08/2021,12/09/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-11,MAT-POS-2e8b2191,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.0665,7.177178355,,P2039,P2039,,Isoquinoline,,Ugi,FALSE,FALSE,3.278233629,0.4373517,4,08/08/2021,08/08/2021,07/08/2021,01/09/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-2e8b2191-12,MAT-POS-2e8b2191,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,0.0743,7.129011186,,P2074,P2074,,Isoquinoline,,Ugi,FALSE,FALSE,3.234830645,0.4490172,5,08/08/2021,08/08/2021,07/08/2021,12/09/2021,8,7,FALSE,1878,11,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-89bd6af1-3,MAT-POS-89bd6af1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C)(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.272204977,0.35510778,3,,08/08/2021,07/08/2021,,-1,7,FALSE,1878,3,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-13080fc6-1,MAT-POS-13080fc6,Cc1c(NS(C)(=O)=O)ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.821120255,0.39398646,5,,08/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-13080fc6-2,MAT-POS-13080fc6,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(C)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.432756684,0.47789705,5,,08/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-13080fc6-3,MAT-POS-13080fc6,Cc1cc(S(C)(=O)=O)cc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.793024541,0.65858567,,,09/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-13080fc6-4,MAT-POS-13080fc6,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)cc(C)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.396505595,0.7204829,,,09/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-13080fc6-5,MAT-POS-13080fc6,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(C)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.388394771,0.3985813,4,,09/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-13080fc6-6,MAT-POS-13080fc6,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)cc(C)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.351860104,0.6579103,,,10/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8feb6e35-1,MAT-POS-8feb6e35,Cc1c(NS(C)(=O)=O)ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.416400423,0.2508662,3,,10/08/2021,07/08/2021,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-8feb6e35-2,MAT-POS-8feb6e35,Cc1cc(S(C)(=O)=O)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.367481413,0.28528196,3,,10/08/2021,07/08/2021,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0870516a-1,MIC-UNK-0870516a,O=C(Cc1cccc(Cl)c1)N1CCCOC2C=CC=C3C=NC=C1C32,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.993901741,0.98671633,,,10/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0870516a-2,MIC-UNK-0870516a,O=C(Cc1cccc(Cl)c1)N1CCOC2C=CC=C3C=NC=C1C32,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.022141135,0.9645904,,,11/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0870516a-3,MIC-UNK-0870516a,O=C(Cc1cccc(Cl)c1)N1CCCCC2C=CC=C3C=NC=C1C32,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.882603321,0.7593616,,,11/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-0870516a-4,MIC-UNK-0870516a,O=C(Cc1cccc(Cl)c1)N1CCCC2C=CC=C3C=NC=C1C32,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.917843992,0.7635497,,,11/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-98e973b9-1,BRU-THA-98e973b9,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)C(F)F)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.246293587,0.23360063,2,,12/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BRU-THA-d60fe444-1,BRU-THA-d60fe444,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CF)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.257258612,0.2345565,2,,12/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-1,EDJ-MED-378a25ea,CNC(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.607730934,0.36106747,3,,12/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-2,EDJ-MED-378a25ea,CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.116,6.935542011,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.61563534,0.32934093,3,13/08/2021,13/08/2021,05/10/2021,17/11/2021,8,7,FALSE,1878,31,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-3,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(-n5cncn5)ccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.755778781,0.3294596,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-4,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(-n5cnnc5)ccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.837222371,0.33099484,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-5,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(-n5cncn5)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.760819807,0.37323028,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-6,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(-n5cnnc5)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.842263397,0.3696751,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-7,EDJ-MED-378a25ea,CN(C)C(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.640553763,0.3546513,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-8,EDJ-MED-378a25ea,CN(C)C(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.648307609,0.3257557,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-10,EDJ-MED-378a25ea,CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.656628522,0.29973963,2,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-11,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(S(N)(=O)=O)ccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.662963816,0.50311285,5,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-12,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(S(N)(=O)=O)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.672763364,0.38962796,4,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-13,EDJ-MED-378a25ea,Cn1cc(-c2ccc3c(NC(=O)C4CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)cncc3c2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.72892328,0.32440373,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-14,EDJ-MED-378a25ea,Cn1cc(-c2ccc3cncc(NC(=O)C4CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)c3c2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.734668176,0.36737242,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-15,EDJ-MED-378a25ea,Cc1nnc(-c2ccc3c(NC(=O)C4CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)cncc3c2)o1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.75167377,0.3598304,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-16,EDJ-MED-378a25ea,Cc1nnc(-c2ccc3cncc(NC(=O)C4CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)c3c2)o1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.757418665,0.39176145,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-17,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(C(=O)NC5CC5)ccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.609819162,0.35632384,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-18,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(NC(=O)C5CC5)ccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.59901281,0.35299656,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-19,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(=O)NC5CC5)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.617288463,0.32601532,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-20,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(NC(=O)C5CC5)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.607009282,0.37552685,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-21,EDJ-MED-378a25ea,CS(C)(=O)=Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.962486071,0.5585662,,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-22,EDJ-MED-378a25ea,CS(C)(=O)=Nc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.966279917,0.5565185,,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-24,EDJ-MED-378a25ea,CS(=O)(=O)Cc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.719571785,0.46193644,4,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-27,EDJ-MED-378a25ea,CC(=O)NC1(c2ccc3c(NC(=O)C4CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)cncc3c2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.85604515,0.48152837,5,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-28,EDJ-MED-378a25ea,CC(=O)NC1(c2ccc3cncc(NC(=O)C4CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)c3c2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.87065596,0.4920472,5,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-29,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(OCC(F)(F)F)ccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.721074796,0.36763072,3,,13/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-30,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(OCC(F)(F)F)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.72582736,0.36564282,3,,14/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-31,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(C(=O)NC5COC5)ccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.737798684,0.3559866,3,,14/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-32,EDJ-MED-378a25ea,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(=O)NC5COC5)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.745067915,0.33709744,3,,14/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-33,EDJ-MED-378a25ea,CS(C)(=O)=NCc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.999495308,0.5229298,,,14/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-378a25ea-34,EDJ-MED-378a25ea,CS(C)(=O)=NCc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.009464539,0.52812374,,,14/08/2021,,,-1,7,FALSE,1878,31,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-ILL-f8fa3277-1,KEN-ILL-f8fa3277,NCc1ccc(C(N)=O)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,This is our first submission ever through a research program at our high school as juniors,,,,,,,,,,FALSE,FALSE,1.549448029,0,0,,14/08/2021,,,-1,7,FALSE,1878,4,92,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-ILL-f8fa3277-2,KEN-ILL-f8fa3277,O=C(Nc1ccc(CO)cc1)C1CCCO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,This is our first submission ever through a research program at our high school as juniors,,,,,,,,,,FALSE,FALSE,2.267665928,0.122627154,0,,14/08/2021,,,-1,7,FALSE,1878,4,92,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-ILL-f8fa3277-3,KEN-ILL-f8fa3277,NC(=O)c1ccc(NCCOC2CNC2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,This is our first submission ever through a research program at our high school as juniors,,,,,,,,,,FALSE,FALSE,2.168541582,0.1077716,1,,14/08/2021,,,-1,7,FALSE,1878,4,92,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, KEN-ILL-f8fa3277-4,KEN-ILL-f8fa3277,CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,This is our first submission ever through a research program at our high school as juniors,,,,,,,,,,FALSE,FALSE,1.773980896,0.05467808,0,,14/08/2021,,,-1,7,FALSE,1878,4,92,16,16,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AAR-UNI-c25c2f1e-1,AAR-UNI-c25c2f1e,O=C(CSc1ccccc1)NCCCNC(=O)[C@@H]1CCCc2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-2,AAR-UNI-c25c2f1e,O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-3,AAR-UNI-c25c2f1e,O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-4,AAR-UNI-c25c2f1e,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CCc2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.530344099,0.15699553,1,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-5,AAR-UNI-c25c2f1e,Cn1c(CNC(=O)NCc2ccc(-n3cccn3)cc2)nc2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-6,AAR-UNI-c25c2f1e,O=C(NCCCCNC(=O)N1CCc2ccccc2C1)c1cccc(F)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.017117678,0.13167807,1,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-7,AAR-UNI-c25c2f1e,NC(=O)c1cccc(CNC(=O)NCCc2ccc(-n3cccn3)cc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.074975074,0.05450905,0,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-8,AAR-UNI-c25c2f1e,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-9,AAR-UNI-c25c2f1e,O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.659027422,0.08683525,1,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-10,AAR-UNI-c25c2f1e,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1ccnc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.221089797,0.05481636,0,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-11,AAR-UNI-c25c2f1e,Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.140298315,0.08840364,1,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-12,AAR-UNI-c25c2f1e,CNC(=O)c1cccc(CCNC(=O)NCc2ccc(-n3cccn3)cc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.100187032,0.05494205,0,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-13,AAR-UNI-c25c2f1e,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.030267643,0.055006385,0,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-14,AAR-UNI-c25c2f1e,CCC(CC)[C@@H](O)CNC(=O)Nc1ccccc1SC1CCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.939149902,0.124120966,0,,14/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-15,AAR-UNI-c25c2f1e,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-16,AAR-UNI-c25c2f1e,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.812485852,0.08806693,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-17,AAR-UNI-c25c2f1e,Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.497406407,0.124416225,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-18,AAR-UNI-c25c2f1e,CC[C@H](C)C(=O)Nc1cccc(NC(=O)NCc2cccc(NC(N)=O)c2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.442514758,0.21780357,1,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-19,AAR-UNI-c25c2f1e,CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1cccc(F)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-20,AAR-UNI-c25c2f1e,O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-21,AAR-UNI-c25c2f1e,O=C(CNc1cccc(NC(=O)C2CC=CC2)c1)NCc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.067052162,0.13238953,1,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-22,AAR-UNI-c25c2f1e,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc3c2OCO3)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.097947643,0.08860063,1,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-23,AAR-UNI-c25c2f1e,CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-24,AAR-UNI-c25c2f1e,O=C(NCc1cccc(NC(=O)c2ccco2)c1)NC[C@@H]1CC=CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.73319754,0.12366423,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-25,AAR-UNI-c25c2f1e,NC(=O)c1cccc(CNC(=O)NCc2cnn(-c3ccccc3)c2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-26,AAR-UNI-c25c2f1e,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1nnc2ccccn12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.753753613,0.12438218,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-27,AAR-UNI-c25c2f1e,CNC(=O)c1ccc(CNC(=O)NCc2ccc(NC(C)C)cc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.913092714,0.101414114,1,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-28,AAR-UNI-c25c2f1e,CNC(=O)c1ccc(CCNC(=O)NCc2cc3ccccc3[nH]2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.083244874,0.05484583,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-29,AAR-UNI-c25c2f1e,Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.909220467,0.05361539,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-30,AAR-UNI-c25c2f1e,CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.851719768,0.11467498,1,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-31,AAR-UNI-c25c2f1e,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.832416731,0.091190726,1,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-32,AAR-UNI-c25c2f1e,O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.925290828,0.052905478,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-33,AAR-UNI-c25c2f1e,CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.6896131,0.05461004,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-34,AAR-UNI-c25c2f1e,Cc1ccc([C@@H](CNC(=O)Cc2c[nH]c3ccccc23)N2CCOCC2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-35,AAR-UNI-c25c2f1e,O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.824411068,0.05437841,0,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-36,AAR-UNI-c25c2f1e,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1-n1cccn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-37,AAR-UNI-c25c2f1e,O=C(NCCNC(=O)c1cccc(F)c1)NCc1cc2ccccc2[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.115067028,0.09250446,1,,15/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-38,AAR-UNI-c25c2f1e,C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-39,AAR-UNI-c25c2f1e,O=C(CNC(=O)NCCNC(=O)c1cccc(F)c1)Nc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.81468188,0.103865914,1,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-40,AAR-UNI-c25c2f1e,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-41,AAR-UNI-c25c2f1e,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.891976842,0.05457558,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-42,AAR-UNI-c25c2f1e,Cc1ccccc1NC(=O)NCC(=O)NCc1cc2c(s1)CCCC2,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.191445467,0.131647,1,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-43,AAR-UNI-c25c2f1e,CC(C)(CNC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-44,AAR-UNI-c25c2f1e,NC(=O)CCCNC(=O)NCc1ccccc1-c1nc2ccccc2[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-45,AAR-UNI-c25c2f1e,O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-46,AAR-UNI-c25c2f1e,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.736430797,0.087353244,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-47,AAR-UNI-c25c2f1e,C[C@H](CNC(=O)CCc1ccc(N2CCCC2)cc1)c1cccs1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.546384666,0.15884505,1,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-48,AAR-UNI-c25c2f1e,O=C(CCSc1ccccc1F)NCCn1nc2ccccn2c1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-49,AAR-UNI-c25c2f1e,O=C(NCCc1c(F)cccc1F)NCc1cnn(-c2ccccc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.151484259,0.054644737,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-50,AAR-UNI-c25c2f1e,C[C@H](NC(=O)CCCn1cncn1)c1ccc(-c2ccccc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-51,AAR-UNI-c25c2f1e,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-52,AAR-UNI-c25c2f1e,O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.94392837,0.05515418,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-53,AAR-UNI-c25c2f1e,CC(=O)Nc1cccc(NC(=O)NCc2ccccc2-n2nccc2C)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.153371716,0.14915507,1,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-54,AAR-UNI-c25c2f1e,Cc1ccc(SCC(=O)NCC(=O)NCc2ccccn2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,Ugi,FALSE,FALSE,1.934418095,0.05373232,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-55,AAR-UNI-c25c2f1e,O=C(CSc1ncn(-c2ccccc2)n1)Nc1cccc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.04242929,0,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-56,AAR-UNI-c25c2f1e,CC(=O)Nc1ccc(CCNC(=O)NCc2cccc(C#N)c2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-57,AAR-UNI-c25c2f1e,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-58,AAR-UNI-c25c2f1e,O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.080510814,0.055244423,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-59,AAR-UNI-c25c2f1e,CN(CCNC(=O)NCc1ccc(-n2cccn2)nc1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-60,AAR-UNI-c25c2f1e,O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.945087587,0.053854756,0,,16/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-61,AAR-UNI-c25c2f1e,CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-62,AAR-UNI-c25c2f1e,CCN1C(=O)CC(C)(C)c2cc(NC(=O)NCCc3ccccc3)ccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.189835274,0.13706397,1,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-63,AAR-UNI-c25c2f1e,Cc1ccc(SCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-64,AAR-UNI-c25c2f1e,O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-65,AAR-UNI-c25c2f1e,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,1.565385967,0.08294713,1,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-66,AAR-UNI-c25c2f1e,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC1Cc2ccccc2C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.21394608,0.08660909,1,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-67,AAR-UNI-c25c2f1e,C[C@H](NC(=O)NCCNc1ccccc1)c1cccc(-n2ccnc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.605685394,0.12513594,0,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-68,AAR-UNI-c25c2f1e,O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.903641753,0,0,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-69,AAR-UNI-c25c2f1e,O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-70,AAR-UNI-c25c2f1e,Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-71,AAR-UNI-c25c2f1e,O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-72,AAR-UNI-c25c2f1e,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1-n1cccn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.209541539,0.054582033,0,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-73,AAR-UNI-c25c2f1e,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-74,AAR-UNI-c25c2f1e,CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.905140687,0.1284804,1,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-75,AAR-UNI-c25c2f1e,CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.367497425,0.1240727,0,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-76,AAR-UNI-c25c2f1e,Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.094913367,0.0549582,0,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-77,AAR-UNI-c25c2f1e,NC(=O)Cc1ccccc1NC(=O)COc1ccccc1-c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-78,AAR-UNI-c25c2f1e,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-79,AAR-UNI-c25c2f1e,O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.633975279,0.13044135,1,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-80,AAR-UNI-c25c2f1e,CC(C)(CNC(=O)NCc1ccccc1-n1cccn1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.219143951,0.054553412,0,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-81,AAR-UNI-c25c2f1e,O=C(NCCc1ccc(-n2cccn2)cc1)NC[C@H]1CN2CCC[C@@H]2CO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-82,AAR-UNI-c25c2f1e,O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-83,AAR-UNI-c25c2f1e,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.011001182,0.11095781,1,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-84,AAR-UNI-c25c2f1e,C[C@@H](CNC(=O)NCc1ccccc1-n1ccnc1)c1ccc(F)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.644421176,0.12404819,0,,17/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-85,AAR-UNI-c25c2f1e,Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.242849313,0.08290861,1,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-86,AAR-UNI-c25c2f1e,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-87,AAR-UNI-c25c2f1e,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-88,AAR-UNI-c25c2f1e,O=C(NCCCNC(=O)C1CCCCC1)N[C@@H]1CCCC[C@H]1CO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.928333137,0.24637046,1,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-89,AAR-UNI-c25c2f1e,Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.657020246,0,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-90,AAR-UNI-c25c2f1e,CC(=O)Nc1ccc(CCNC(=O)NCc2nc(C)c(C)s2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-91,AAR-UNI-c25c2f1e,O=C(CCCNC(=O)c1ccco1)NCCn1ccc2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.139248286,0.08781822,1,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-92,AAR-UNI-c25c2f1e,NC(=O)NCCCNC(=O)Nc1ccccc1N1CCc2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.140689797,0.1018052,1,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-93,AAR-UNI-c25c2f1e,C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.627478187,0.123990044,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-94,AAR-UNI-c25c2f1e,Cc1cccc(SCC(=O)NCCNC(=O)c2cccc(F)c2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-95,AAR-UNI-c25c2f1e,O=C(NCCCNC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.982010983,0.054817777,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-96,AAR-UNI-c25c2f1e,Cc1ccc(CCNC(=O)NCC(=O)NC2CCCCC2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.096439074,0.055178165,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-97,AAR-UNI-c25c2f1e,CNC(=O)c1ccc(NC(=O)NCCCNc2ccccc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.763472938,0.05502426,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-98,AAR-UNI-c25c2f1e,Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, 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AAR-UNI-c25c2f1e-99,AAR-UNI-c25c2f1e,C[C@](O)(CNC(=O)NCCc1cccc2ccccc12)C1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.627502489,0.12433242,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-100,AAR-UNI-c25c2f1e,CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.759136483,0.054703623,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-101,AAR-UNI-c25c2f1e,Cc1ccccc1CC(=O)NCc1cccc(Cn2ccnc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,1.994239617,0.05373919,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-102,AAR-UNI-c25c2f1e,N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.171437748,0.05436111,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-103,AAR-UNI-c25c2f1e,C[C@H](CNC(=O)c1cccc(N2CCCC2=O)c1)CN(C)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nn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,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.610784078,0.19928792,1,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 AAR-UNI-c25c2f1e-104,AAR-UNI-c25c2f1e,CN(Cc1ccccc1Cl)C(=O)NCc1ccc(-n2cccn2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Other compounds: O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(Cl)c2)c1,O=C(Cc1ccc(NC(=O)c2cnccn2)cc1)NCc1ccccc1,C[C@H](Sc1nnnn1C1CCOCC1)c1cccc2ccccc12,CCNC(=O)NCC(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2,CNC(=O)c1cccc(CCNC(=O)NCCn2ccc3ccccc23)c1,Cn1c(CCNC(=O)c2ccc(CNC(=O)N)cc2)nc2ccccc12,O=C(NCCNC(=O)NC1CC1)NCc1ccccc1N1CCCCC1,C[C@H](Sc1nncn1Cc1ccccn1)C(=O)NCc1cccs1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,C[C@H](CNC(=O)NCc1ccccc1N1CCCCC1)Cn1cccn1,CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1,CC(C)CCNC(=O)[C@H]1CC(=O)N(Cc2cnc(C(C)C)s2)C1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc(F)c1,O=C(CCNC(=O)c1ccnc(n2cccc2)c1)NCc1ccccn1,C[C@@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccncc1,O=C(NCCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCNc1ccc(N2CCCC2)cn1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccccc2)cc1,O=C(CSc1ccccn1)NCCc1cccc2cccnc12,C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1ccccc1,CSc1ccc(CCCC(=O)NCc2nnc3ccccn23)cc1,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(NC(=O)C)cc2)cc1,CNC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3s2)cc1,CCn1c(CNC(=O)CCC(=O)Nc2cc[nH]n2)nc2ccccc12,O=C(CCNC(=O)c1ccc(n2cccn2)cc1)NCCc1ccccc1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,CCc1nc(CNC(=O)NCc2cc(c3ccccc3)on2)cs1,O=C(NCCCn1nc2ccccn2c1=O)c1ccc2sccc2c1,Cc1ccc(NC(=O)CNC(=O)NCc2cccc3ccccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(CNC(=O)NCc1ccc(n2cncn2)cc1)Nc1ccccc1,O=C(CNC(=O)NCc1nc2ccccc2s1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCNC(=O)c1ccc(N2CCCC2)cc1)Nc1ccccc1,CCNC(=O)CNC(=O)NCc1cccc(Nc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCCC[C@@H]1O,CC(C)NC(=O)c1cccc(CNC(=O)c2ccc3[nH]cnc3c2)c1,Cc1ccccc1C(=O)NCC(=O)NCCCn1ccc2cccnc12,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC[C@@H](C)c1ccccc1NC(=O)NCc1cccc(C(=O)NC)c1,CCNC(=O)c1cccc(NCCC(=O)N=c2[nH]c3ccccc3[nH]2)c1,C[C@H](NC(=O)NCCCN1CCc2ccccc12)c1ccc2c(c1)OCO2,C[C@@H](CC#N)N(C)C(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(CCNC(=O)NCc1nc2ccccc2s1)Nc1ccccc1,C[C@H](C(=O)N)c1ccccc1NC(=O)NCc1ccccc1NC(=O)N,CNC(=O)c1ccc(CCNC(=O)NC[C@@]23C[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1,O=C(NCCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,Cc1ccccc1CCNC(=O)NCc1ccc(n2cncn2)cc1,O=C(CCCc1nc2ccccc2[nH]1)NCCn1cnc2ccccc12,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1ccnc1,Cc1ccc(CNC(=O)CNC(=O)NCc2nc3ccccc3s2)cn1,CC(C)c1ccc(CNC(=O)CCCNC(=O)c2ccccn2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCCNC(=O)c1cccc(Cl)c1)NCCc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCCNc1ccccc1,O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccccc2)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccccc1,CCNC(=O)CNC(=O)Nc1cccc(C(=O)NCc2ccccc2)c1,O=C(NCCNC(=O)c1ccc(O)cc1)NCc1ccc(Cl)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3ccccn3)n2)cc1,C[C@H](Sc1ccccn1)C(=O)NCCc1nc2c(s1)CCCC2,O=C(NCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,O=C(NCCCc1nc2ccccc2[nH]1)c1nc(c2ccccc2)no1,CS(=O)(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CC(=O)Nc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCCN1CCOCC1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)NC)c1,CC(C)C(=O)Nc1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(N(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCCCNC(=O)C1CCCCC1)c1ccc2c(c1)OCO2,NC(=O)Nc1cccc(CNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](O)(C4)C2)C3)c1,CC(C)(CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccncc1,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,O=C(NCCc1ccc(O)cc1)NCc1cnn(c2ccccc2)c1,Cc1ccc(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1,CC(=O)Nc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1,N#Cc1ccc(c2ccncc2)nc1c1ccccc1OCCn1cncn1,O=C(NCCC(=O)N1CCC[C@@H]2CCCC[C@H]12)NCCc1ccccn1,O=C(Nc1ccccc1CCc1ccccc1)c1cc2ccccc2[nH]c1=O,NC(=O)NCc1cccc(NC(=O)NCc2cccc(Cl)c2)c1,O=C(NCCNC(=O)Nc1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CSc1nnnn1Cc1ccccn1)NC[C@H]1CC=CCC1,O=C(NCCNC(=O)c1cccc(n2cccc2)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCCN(c2ncccn2)C1,CC(C)Cc1cc(C(=O)N[C@H](C)C[C@@H](O)c2ccccc2)c2ccccc2n1,O=C(NCCCNC(=O)NC1CCCCC1)NCc1ccccc1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccc3)cc2)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(Cc1ccc(N2CCCC2=O)cc1)NCCNC(=O)c1ccco1,O=C(NCCCc1ccccc1)c1nnc(c2ccc3c(c2)OCO3)o1,O=C(NCCc1cnn(c2ccccc2)c1)NCc1ccccc1F,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCc1nc2ccccc2s1)NCc1ccccn1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CC[C@H](O)CC1,O=C(CCNC(=O)NCc1ccccn1)Nc1ccc(n2cncn2)cc1,C[C@H](NC(=O)NCCCc1cc(F)ccc1F)c1cccc(NC(=O)N)c1,O=C(NCCCSc1ccc(Cl)cc1)NCc1ccccn1,Cc1nc(CSc2nc3ccccc3n2Cc2ccccc2)cs1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3cc(F)ccc23)cc1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CC(C)(CNC(=O)NCc1ccccc1N1CCCC1)c1ccccc1,CN(CCCNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1,O=C(CNc1cccc(N2CCCC2=O)c1)NCCCN1CCCC1=O,O=C(NCCCNC(=O)C1CCCCC1)NC[C@@H]1CCc2ccccc12,O=C(CCCC(=O)Nc1ccc(n2cncn2)cc1)NCc1ccccc1,CCOc1ccc(SCC(=O)Nc2ccc(n3cccn3)cc2)cc1,O=C(NCCCNC(=O)c1c(F)cccc1Cl)Nc1ccccc1,O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c1cccc(C(=O)N2CCCCC2)c1,C[C@@H](CNC(=O)Nc1ccc(Cn2cncn2)cc1)CN(C)c1ccccc1,CN(Cc1ccccc1)Cc1nc2ccccc2n1Cc1ccccc1,CC(C)C(=O)Nc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1,CNC(=O)c1ccc(CNc2ccc(C(=O)NCC(C)C)cc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)NCc1ccc(n2cccn2)cc1)NC1CC1,C[C@@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,CN(CCOc1ccccc1Cl)C(=O)NCCCc1ccncc1,CNC(=O)c1ccc(CNC(=O)NCCc2cc3ccccc3o2)cc1,O=C(CCCn1cncn1)NCc1ccccc1n1cnc2ccccc12,C[C@@H](Sc1ccccn1)C(=O)NCc1cnn(c2ccccc2)c1,NC(=O)NCc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,O=C(CCNC(=O)NC1CCCCC1)NCc1nnc2n1CCCC2,O=C(CCCNC(=O)c1ccccc1)N[C@H]1CCSc2ccccc12,C[C@H](NC(=O)NCCN1CCOCC1)c1cccc(N2CCCC2)c1,O=C(CCNC(=O)c1cc2ccncc2cn1)NCC1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,CC(=O)Nc1ccc(C)c(NC(=O)NCc2ccccc2C)c1,COCCn1c(CNC(=O)NCc2cccs2)nc2ccccc12,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CNC(=O)NCC(=O)NCCc1ccc(c2ccccc2)cc1,CN(CC(=O)NCCCc1c[nH]c2ccccc12)C(=O)c1ccccc1,CC(C)(C)n1cc(C(=O)NCCCc2nc3ccccc3s2)cn1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccncc1,O=C(NCCCNC(=O)C1CCC1)NCc1cc(=O)[nH]c2ccccc12,Nc1cccc(NC(=O)CCCNC(=O)c2cccc(Cl)c2)c1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,Cc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1O,O=C(CCc1nc(c2cccs2)no1)NCc1ccc2c(c1)OCO2,COc1ccc(CCC(=O)Nc2ccc(CN(C)C(=O)N)cc2)cc1,C[C@H](CNC(=O)NCc1ccc(NS(=O)(=O)N)cc1)c1ccccc1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,CN(CCCCC(=O)N1CCC[C@@H]1C(=O)N)CCc1ccccc1,Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1,O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCCNC(=O)c1cccs1)Nc1cccc2cccnc12,NC(=O)c1ccc(C(=O)NCc2cccc(c3nc4ccccc4[nH]3)c2)cc1,CN(CCNC(=O)NCCc1nc2ccccc2[nH]1)c1ccccc1,CNC(=O)c1ccc(CNc2cc(c3c(C)[nH]c4ccccc34)ncn2)cc1,CC(C)CC(=O)Nc1cccc(CCC(=O)N2Cc3ccccc3C2)c1,Cc1ccc(SCC(=O)NCCC(=O)N2CCN(C)CC2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,O=C(CCc1ccc(F)cc1)NCCC(=O)Nc1cc(N2CCCC2)ncn1,C[C@@H](OCc1ccccc1)C(=O)NCCNC(=O)C1CCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,Cc1ccccc1[C@H](CNC(=O)NCCc1ccccc1F)N1CCOCC1,CC(C)(CNC(=O)NCCNC(=O)c1ccc(F)cc1)c1ccccc1,CNC(=O)c1ccc(CNCCc2nc(c3ccccc3)no2)cc1,COc1ccccc1CNC(=O)NCc1cnn(c2ccccc2)c1,O=C(CSc1ccccn1)NCCCc1nc2ccccc2[nH]1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1CO,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,C[C@H](Sc1nnc(C(C)(C)C)n1C)c1nc(c2ccccc2)no1,O=C(NCCCNC(=O)c1ccc(F)cc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCCC(=O)N2CCc3ccccc3C2)c1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(Cl)c1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1cccs1,O=C(CNC(=O)NCCc1ccccc1)NCC1CCC1,O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccccc1,CSc1ccc(CNC(=O)NCc2ccc(NC(=O)C)cc2)cc1,O=C(NCCCNC(=O)c1ccccc1F)NCc1ccccc1,CC(C)c1ccc(CNC(=O)NCCC(=O)N2CCCC[C@H]2C)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(NCCCNC(=O)[C@H]1CCCc2ccccc12)NCc1ccccc1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1ccccn1,O=C(CCCn1nnc2ccccc2c1=O)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,C[C@H](NC(=O)NCCCN1CCOCC1)c1ccc2c(c1)CCC(=O)N2,CC(C)(CNC(=O)NCc1ccccc1N1CCOC1=O)c1ccncc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,CCc1ccc(C2(CNC(=O)Nc3cccc(NC(=O)C)c3)CC2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,O=C(CNC(=O)Nc1ccccc1)NCc1ccccc1n1ccnc1,O=C(NCCCc1nc2ccccc2s1)c1cc2sccn2c1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,CC(C)c1ccc(OCCNC(=O)CCn2c(=O)oc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccc2c(c1)OCO2)Nc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccc3[nH]2)cc1,C[C@H](CNC(=O)CCc1cnn(C)c1)c1nc(c2ccccc2)no1,O=C(CCNC(=O)c1cccs1)NCCSc1ccccc1,CCNC(=O)c1cccc(NC(=O)NCC(=O)NCc2ccccc2)c1,O=C(CCNC(=O)NCC1CCCCC1)Nc1ccc(Cl)cn1,O=C(NCCCc1nc2ccccc2s1)NCC(=O)C1CCCCC1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1,CCNC(=O)NCCCNC(=O)Nc1ccccc1n1cncn1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CN(Cc1ccc(n2cccn2)cc1)C(=O)NCCc1ccc(F)cc1,Cc1nc(CCOC(=O)Nc2cccc(CN3CCOCC3)c2)cs1,O=C(CSc1nnnn1Cc1ccccc1)OCc1ccccc1,CCNC(=O)Nc1cccc(C(=O)NCc2cc(C)ccc2OC)c1,CC(C)c1ccc(CNC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1,Cc1ccc(C)c(NC(=O)CCNC(=O)Nc2cccc(O)c2)c1,COc1ccccc1CC(=O)N1CCC(Cc2nc3ccccc3s2)CC1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccccc1)c1cccc(NC(=O)NC2CC2)c1,Cc1ccc(C(=O)NCCCNC(=O)N2CCCc3ccccc23)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CC(C)CNC(=O)NCc1cccc(NC(=O)c2ccccc2)c1,C[C@H](NC(=O)NCCCc1c[nH]c2ccccc12)c1cccnc1,O=C(NCCCNC(=O)C1CCC1)NCc1ccc2c(c1)OCO2,C[C@H](NC(=O)NCCNC(=O)c1cccs1)c1ccc(n2cccn2)cc1,O=C(NCCNC(=O)c1ccc(N2CCNC2=O)cc1)Nc1ccccc1,CC(C)c1nc(CNc2ccc(NC(=O)c3ccccc3)cc2)no1,O=C(NCCCNC(=O)c1ccccc1F)Nc1ccccc1,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1,CCNC(=O)c1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCCN1CCc2ccccc2C1)c1ccccc1,O=C(Nc1ccccc1CCc1nc2ccccc2[nH]1)c1ccc[nH]c1=O,CCC(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)NC)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CC(C)c1ccc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1,CCc1nc(CNC(=O)NCc2ccnc(OC3CCCC3)c2)cs1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccs1,O=C(NCCCNC(=O)c1cn2ccccc2n1)c1ccc(Cl)cc1,O=C(NCCNC(=O)c1ccccc1)NCc1cccc(n2cccn2)c1,O=C(CSc1nc2ncccc2[nH]1)N1CCCC[C@H]1Cc1ccccc1,CCOc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,CN(CCNC(=O)CCc1ccccc1)C(=O)c1ccc(C#N)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccncc1,CNC(=O)CCOc1ccccc1NC(=O)NCc1cccc(C)c1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1nnc2ccccn12,C[C@H](CNC(=O)NCc1ccc(N2CCCCC2=O)cc1)c1ccccc1,Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3)OCCCO4)nc12,Cc1cccc(NC(=O)NCCC(=O)NCc2cccnc2)c1,O=C(NCCCNC(=O)c1cccc(n2cccn2)c1)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)C1CCCCC1)NC[C@@H]1CCCc2ccccc12,O=C(NCCCCNC(=O)Nc1ccc(F)cc1)Nc1ccccc1,CC[C@@H](C)NC(=O)c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCSc1nc2ccccc2s1)c1ccccn1,O=C(NCCc1ccccc1)c1ccn(Cc2ccccc2)c(=O)c1,CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1,C[C@H](NC(=O)NCCc1nc(c2ccccc2)no1)c1cccs1,CNC(=O)c1cccc(NC(=O)NCCNC(=O)Cc2ccccc2)c1,O=C(NCCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,NC(=O)NCCNC(=O)NCc1cccc(Nc2ccccc2)c1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cc(Cl)ccn1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(NCCNS(=O)(=O)c1ccc2c(c1)CCC2)c1cnccn1,NC(=O)CCc1ccccc1NC(=O)NCc1ccccc1Cl,O=C(NCCNc1ncccn1)NCc1ccccc1N1CCCC1,CN(CCCOc1cccc(F)c1)C(=O)CSc1ccc(F)cc1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)C1CCOCC1,C[C@@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1ccccc1,Cc1cccc(CN2CCC=C(CNc3cnc4ccccc4n3)C2)n1,O=C(CSc1nnc(c2cccs2)o1)NCc1cccs1,Cc1ccccc1CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1,CC(C)Cc1ccc(CNC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccn1,NC(=O)NCCCNC(=O)NCc1ccccc1N1CCCC1,C[C@H](NC(=O)NCCOCc1ccccc1)c1ccc(n2ccnc2)cc1,CN(Cc1ccc(F)cc1)C(=O)NCCc1ccc(n2cccn2)cc1,O=C(CCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,CC[C@H](NC(=O)NCCNC(=O)c1ccccc1F)c1ccccc1C,CNC(=O)c1cccc(CCNC(=O)NCc2cccc(NC(C)C)c2)c1,CCn1nnnc1SCC(=O)NCCc1nc2ccccc2s1,O=C(NCCCNC(=O)NC1CCCC1)NCc1ccccc1,NC(=O)CC1CCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC[C@H](CNC(=O)Nc1cccc(n2cnnc2)c1)c1ccccc1,Cc1ccc(C(C)(C)CNC(=O)[C@@H](C)Sc2nccn2C)cc1,O=C(Cc1ccc(c2ccccc2)cc1)NCCCn1cccn1,O=C(CCNC(=O)NCc1ccccc1)NCc1ccccc1,CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,C[C@H]1CCC[C@@H](CNC(=O)CCS(=O)(=O)Nc2cccnc2)C1,C[C@@H](CNC(=O)NCc1cn(c2ccccc2)nn1)c1cccs1,O=C(NCCCCNC(=O)c1ccc2cc[nH]c2c1)c1ccsc1,O=C(NCCCCNC(=O)C1CCCCC1)N[C@H]1CC[C@@H](O)CC1,CNC(=O)NCCNC(=O)CN1CCO[C@@H](c2ccccc2)C1,CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)COc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1Cl)Nc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CNCc1nc2ccccc2[nH]1)NCc1ccccc1,O=C(NCCNC(=O)N1CC[C@@H](c2ccccc2)C1)Nc1ccccc1,COc1ccc(CNC(=O)NCc2nc3ccccc3n2C)c(OC)c1,C[C@H](Sc1n[nH]c(N)n1)C(=O)NCc1cccc2ccccc12,Cc1ccc(C(C)(C)C)cc1C(=O)NCCNc1nccc(N(C)C)n1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccc(Cl)cc1,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCCCO2,CCNC(=O)Nc1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cn1ccnc1,CCCCNC(=O)Nc1cccc(C(=O)Nc2cccc(NC(=O)C)c2)c1,CC(C)CNC(=O)CNc1ccc(NC(=O)c2cccs2)cc1,O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1,CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc23)cc1,O=C(CCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCc1nc2ccccc2s1)N[C@H]1CC[C@H](O)CC1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccc(F)c1,NC(=O)NCc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1,c1ccc2nc(CNCc3ccnc(n4cccn4)c3)ccc2c1,CC(C)(CNC(=O)NCCc1ccn(c2ccccc2)n1)c1ccncc1,CC[C@@H](C)NC(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,O=C(CCNC(=O)NCc1ccc(F)cc1)NCc1ccccc1,O=C(CCNC(=O)NCc1ccccc1)Nc1nc2ccccc2[nH]1,CCNC(=O)c1cccc(NC(=O)NCc2ccccc2n2ccnc2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(NC(=O)C)c2)c1,CSc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,C#CCNc1ccccc1C(=O)NCc1ccccc1N1CCCC1=O,Cc1cccc([C@@H](CC(=O)NCCN2CCOCC2)c2ccccc2)c1,O=C(NCc1ccccc1)NCc1cccc(NC(=O)NC2CC2)c1,O=C(Cc1ccc[nH]1)NCc1cccc(CNC(=O)c2ccccc2)c1,CC(C)CN1C[C@H](C(=O)NCCc2nc3ccccc3s2)CC1=O,O=C(NCCCC(=O)N1CCc2ccccc2C1)c1ccc(F)cc1,O=C(CCCNC(=O)NC1CCCCC1)N[C@@H]1CCCc2ccccc12,Cc1ccc(CC(=O)NCCNC(=O)c2ccc3ccccc3n2)cc1,O=C(CCCNC(=O)c1cc2ccoc2cn1)NCc1ccccc1,O=C(CCCNC(=O)c1ccccc1Cl)NCc1ccccn1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccncc1,CC(C)(CNC(=O)NCc1ccccc1n1cccn1)c1ccccc1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1cccc(NC(=O)CCCc2nc(c3cccnc3)cs2)c1,CCNC(=O)c1cccc(NC(=O)NCc2cccc(C(=O)N)c2)c1,O=C(Cc1ccccc1Cl)NCCc1ccc(n2ccnc2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NC1CCC2(CC1)OCCO2,O=C(NCCCCNC(=O)N1CCc2ncccc2C1)C1CCCCC1,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,C[C@H](CNC(=O)NCc1ccc(n2cccn2)cc1)c1ccccc1,C[C@@H](CNC(=O)c1ccc(C#N)cc1)c1nc(c2ccccc2)no1,COc1ccc(CNC(=O)NCC(=O)N[C@@H]2CC[C@H](C)CC2)cc1,CNC(=O)c1cccc(CNC(=O)NCC(C)(C)c2ccccc2)c1,O=C(NCCNC(=O)c1cccc(N2CCCC2)c1)Nc1ccccc1,CC(C)(C)NC(=O)Cc1cccc(NC(=O)NCc2ccccc2)c1,C[C@H](CNC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)NCc1ccccn1)Nc1ccccc1,O=C(NCCCCNC(=O)c1ccc(O)cc1)Nc1ccccc1,CCn1c(CNC(=O)CCc2ccccc2)nc2ccccc12,CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,CSc1ccc(CCC(=O)NCc2nnc3ccccn23)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)C(=O)N,CS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1,Cc1ccccc1[C@H](C)NC(=O)NCCc1nc(c2cccnc2)no1,CC(=O)Nc1ccc(CCNC(=O)NCc2ccccc2C)cc1,CC(C)c1ccc(CCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC(C)CN1C[C@H](C(=O)NCc2nc(c3ccccc3)cs2)CC1=O,C[C@@H](CNC(=O)NCc1ccccc1Cn1cccn1)c1ccc(F)cc1,O=C(CCCNC(=O)c1ccsc1)N[C@H]1CCc2cc(F)ccc12,Cc1cccc(Cn2c(CCNC(=O)c3ccccc3)nc3ccccc23)c1,COc1ccc(NC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)C2)cc1,O=C(NCCNC(=O)N1CCc2ccccc2C1)NCc1ccccc1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1,CCc1ccc([C@H](C)NC(=O)NCCNC(=O)c2ccccc2)cc1,CCc1nc(COc2cccc(NC(=O)NCC3CC3)c2)cs1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(NCCCNc1ccccc1)NCc1ccccc1N1CCCC1,CCc1cnc(CNC(=O)NCc2ccc(n3ccnc3)cc2)s1,Cc1ccc(SCC(=O)NCCC(=O)Nc2cccnc2)cc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2ccccc2)n1)c1ccncc1,CNC(=O)c1cccc(CCNC(=O)c2cc3ccccc3[nH]2)c1,O=C(NCCCNC(=O)c1ccc(O)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)Nc1ccccc1Nc1ccccc1,O=C(CCCNC(=O)c1cccs1)NCc1ccccc1Cl,NC(=O)c1cccc(CCNC(=O)NCc2ccc(n3cncn3)cc2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1,Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1,CCNC(=O)NCc1ccccc1CNC(=O)NCc1ccco1,O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CCC1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(F)c2)c1,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,Cc1cccc(NC(=O)NCCC(=O)Nc2cccc3cccnc23)c1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,CN(CCc1ccccc1)C(=O)NCCc1ccc(n2cccn2)cc1,CCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C)c2)c1,O=C(NCCCNC(=O)C1CCCCC1)Nc1cccc(Cl)c1,CN(CCCNC(=O)CSc1ccc(Cl)cc1)c1ccccc1,Cc1ccc(S(=O)(=O)CCCNC(=O)N2CCC(C)CC2)cc1,CCOc1cccc(CNC(=O)CCNC(=O)c2cccc(C)c2)c1,C[C@@H](NC(=O)NCCCNC(=O)c1cccc(F)c1)c1ccccn1,CC(=O)Nc1ccc(C(=O)NCCc2ccc(N3CCCC3=O)cc2)cc1,Cc1ccc(c2noc(CCC(=O)NCCc3cccnc3)n2)cc1,CC(=O)Nc1ccc(CCNC(=O)NCC(C)(C)c2ccncc2)cc1,C[C@@H](CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCCCNC(=O)c1ccccc1Br)c1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1,Cc1ccc([C@@H](C(=O)NCCCCN2CCOCC2)n2cnnn2)cc1,O=C(NCCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,C[C@H](CCc1cccc(F)c1)NC(=O)NCc1cc(C2CC2)n(C)n1,Cc1cccc(NC(=O)NCC(=O)NCCC(=O)N2CCCC2)c1,CCc1cnc(CNC(=O)Nc2cccc(Oc3cccnc3)c2)s1,O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(N2CCNC2=O)c1,CC(C)CNC(=O)c1ccccc1NC(=O)Cc1c[nH]c2ccccc12,CC(C)NC(=O)NCc1cccc(NC(=O)NCc2ccccc2)c1,CN(CCNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,O=C(Nc1ccccc1NCCCN1CCCC1=O)c1ccccc1,CC(=O)Nc1cccc(NC(=O)CN2CCO[C@@H](Cc3ccccc3)C2)c1,N#Cc1cccc(CNC(=O)CCCSc2ccccc2)c1,O=C(NCCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,Cc1ccc(CNC(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1,O=C(NCCCCn1nc2ccccn2c1=O)NC1CCCCC1,CCn1nccc1CNC(=O)NCCN1CCN(c2ccccc2)CC1,CN(CC(=O)NCCc1c[nH]c2ccccc12)C(=O)Cc1ccccc1,O=C(CCCNC(=O)Nc1ccccc1F)Nc1cccc(n2cccc2)c1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3cccn3)cc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)Nc1cccnc1,O=C(NCCNC(=O)c1ccccc1F)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](NC(=O)CCNC(=O)c1ccsc1)c1nc2ccccc2[nH]1,N#Cc1ccccc1c1ccccc1NC(=O)NCCCC(=O)N,NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1,O=C(NCCCC1CCCCC1)c1cc(c2cccnc2)nc2ncccc12,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccc(F)cc1,O=C(CSc1nc(Cc2ccccc2)n[nH]1)Nc1cccc2cccnc12,O=C(NCCCNC(=O)c1cccc(Cl)c1)Nc1ccccc1,Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,Oc1cccc(CCCNc2cc(c3ccccc3)nc3ncnn23)c1,O=C(CCNC(=O)NCCCN1CCOCC1)Nc1ccccn1,CNC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)c(C)c1,C[C@H](Cc1ccccc1F)NC(=O)c1cc(c2ccccc2)nn1C,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,CNC(=O)Nc1cccc(CNC(=O)c2ccc(c3ccccc3)[nH]c2=O)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(C)C)c1,O=C(CCCNC(=O)c1cccs1)Nc1nc2c(F)cccc2s1,CC(=O)Nc1cccc(NC(=O)CNC(=O)NCc2ccccc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1Cl,CC(=O)Nc1ccc(CCNC(=O)NCC2(c3ccccc3)CC2)cc1,Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(Cl)c2)c1,CCn1nnnc1c1cccc(NC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCC1(c2ccccc2)CC1)c1cccc(C(=O)N2CCCC2)c1,O=C(NCCCc1nc2ccccc2s1)NC[C@@H]1CCC[C@@H](O)C1,CC(C)CNC(=O)c1ccccc1NC(=O)COc1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1nc2ccccc2s1,O=C(CCc1c[nH]c2ccccc12)NCC(=O)NCc1ccncc1,CC(C)n1c(CCNC(=O)c2ccc([S@@](=O)C)cc2)nc2ccccc12,CC(=O)Nc1ccc(CCNC(=O)NCc2csc(C)n2)cc1,O=C(NCCNC(=O)c1ccccc1N1CCCC1)Nc1ccccc1,O=C(CCCNC(=O)NCc1ccccc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1N1CCOCC1,O=C(NCc1ccc(COCc2ccccc2)cc1)c1cccnc1,O=C(NCCCSc1ccc(F)cc1)c1nc2ccccc2c(=O)[nH]1,CCNC(=O)NCCNC(=O)NCc1ccc(n2cncn2)cc1,CC[C@@H](NC(=O)NCc1cccc(N2CCCC2=O)c1)c1cccs1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CCCNC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,CN(CC(=O)NCc1ccccc1)C(=O)Nc1cccc(N2CCCC2)c1,O=C(NCC#CCOc1ccc2ncccc2c1)C1CCCC1,O=C(NC[C@@H]1CCCO1)c1cccc(CNC(=O)[C@@H]2CC=CC2)c1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,C[C@H](CNC(=O)NCc1ncn(C)n1)c1nc(c2ccccc2)no1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,CCNC(=O)CNC(=O)NCc1ccc(Oc2ccccn2)cc1,O=C(NCCNC(=O)C1CCCC1)N[C@@H]1CCSc2ccccc12,NC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1,O=C(CCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,CCNC(=O)[C@H](NC(=O)NCCNC(=O)c1ccccc1)c1ccccc1,O=C(NCc1cccc(NC(=O)N2CCCCC2)c1)Nc1ccccc1,O=C(NCCCc1nc2ccccc2s1)N[C@@H]1CC[C@@H](O)CC1,O=C(CCCNC(=O)c1ccccc1)NCc1ccc(Cl)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)NC2CC2)c1)c1ccccc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccn1,Cc1ccc(NC(=O)NCCNC(=O)Nc2ccccc2)c(Cl)c1,Cc1ccc(C(=O)NCCC(=O)NC[C@H]2Cc3ccccc3O2)cc1,O=C(CCCNC(=O)c1ccccc1Cl)N[C@H]1CCCn2ncnc12,O=C(NCc1ccc(NC(=O)C2CC2)cc1)Nc1ccc2[nH]ncc2c1,O=C(NCCCNC(=O)C1CCCCC1)NCc1cccs1,O=C(NCCc1ccc(n2cccn2)cc1)NCc1cccc2c1OCO2,O=C(NCCCCC1CCCCC1)N1CCN(C(=O)C2CC2)CC1,O=C(CCSc1n[nH]c(=O)n1CCc1ccccc1)N1CCCC1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc12,CCOC(=O)c1ccc(NC(=O)CCNC(=O)Nc2ccccc2F)cc1,CC(C)[C@H](C(=O)NCCc1ccccc1)n1nnc(c2ccccc2)n1,C[C@@H](CNC(=O)Nc1ccc(F)cc1)COCc1ccccc1,Cc1cccc(NC(=O)CCNC(=O)NCc2nc3ccccc3s2)c1,O=C(NCCCNC(=O)c1ccccc1Cl)Nc1ccccc1,O=C(NCc1ccccc1)NCc1ccc(N2CCCCC2=O)cc1,COc1ccc(CNc2ncnc(Nc3ccc(OC)cc3)c2N)cc1,CCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C)c2)c1,CC[C@@H](NC(=O)NCc1nc2ccccc2s1)c1ccc(OC)cc1,O=C(CCCNC(=O)c1cccs1)NCc1cc(Cl)ccn1,COc1ccc(CNC(=O)CCc2nc(c3ccsc3)no2)cc1,O=C(CCNC(=O)NCC(=O)Nc1ccccc1)Nc1ccncc1,CN(CCNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,O=C(NCc1ccc(NC(=O)C2CC2)cc1)NCc1cccnc1,CC(C)CN1C[C@H](C(=O)NCCc2nc3c(s2)CCCC3)CC1=O,CCn1c(SCC[S@](=O)c2ccccc2)nc2ccccc12,Cc1ccc(SCC(=O)NCc2ccc(n3ccnc3)cc2)cc1,NC(=O)c1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1,O=C(NCC#Cc1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1ccnc1,C[C@H](Sc1nc2ncccc2[nH]1)C(=O)NCCC1=CCCCC1,O=C(Nc1cccc(NC(=O)c2ccc(CO)cc2)c1)c1ccccc1,CN(CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCCCCNC(=O)C1CCC1)N[C@@H]1CCCc2ccccc12,O=C(CCNC(=O)Nc1ccccc1)NCCn1cnc2ccccc12,NC(=O)Cc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,CC[C@@H](C)NC(=O)Nc1cccc(C(=O)NCc2ccccc2OC)c1,O=C(CNc1ccc(NC(=O)c2ccccc2)cc1)NCC1CC1,CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1,CNC(=O)CCc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1,O=C(NCc1nncn1c1ccccc1)N[C@H]1CCc2ccccc12,CC(C)C(=O)Nc1cccc(CNC(=O)N[C@H]2CCOc3ccccc23)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,CC(=O)Nc1ccc(CNC(=O)CCCn2ccc3ccccc23)cc1,O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1n1cccn1,Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C3CCC3)cc2)cc1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,CNC(=O)c1ccc(CCNC(=O)NCc2ccc(C)cc2)cc1,CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,C[C@H](NC(=O)NCc1cccc(NC(=O)C2CC2)c1)c1cccs1,C[C@@H](CNC(=O)NCCNC(=O)c1ccccc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,O=C(NCCCNC(=O)c1ccccc1F)c1cc2scnc2[nH]1,C[C@@H](CNC(=O)NCC(C)(C)c1ccncc1)N1CCc2ccccc12,O=C(CCNC(=O)c1ccccc1Cl)NCCc1ccsc1,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccs1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1ccccc1CNC(=O)CSc1nc2ccccc2s1,Cc1ccc(NC(=O)CCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1,CNC(=O)c1cccc(CNC(=O)CCc2nc(c3ccccn3)no2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)OCO2)NCc1ccccc1,N#CCOc1ccc(CCNC(=O)NCc2ccccc2)cc1,CS(=O)(=O)c1ccc2[nH]c(CCC(=O)Nc3ccccc3)nc2c1,CC(C)CNC(=O)Nc1ccccc1C(=O)NCCc1ccccc1,CC(C)(C)NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N(C)C)c1)c1ccsc1,O=C(NCCNC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,CNC(=O)Cc1ccc(NC(=O)CCc2ccc(c3ccccc3)o2)cc1,CC(=O)Nc1ccc(CCNC(=O)Cc2noc3c(C)c(C)ccc23)cc1,Cc1ccc(C(=O)NCCCNC(=O)Nc2ccccc2)cc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1ccccn1,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2)cc1,CCNC(=O)NCCNC(=O)NCc1cccc(NC(=O)N)c1,Cc1ccc(C(C)(C)CNC(=O)NCCCN2CCCC2=O)cc1,CCc1ccc([C@H](O)CNCc2ccc(NC(=O)C)cc2)cc1,CCNC(=O)NCC(=O)Nc1ccc(OCc2ccccc2C)cc1,Cc1noc(C)c1CNC(=O)NCC(C)(C)c1ccc(Cl)cc1,O=C(CCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(NCCCCNC(=O)C1CCCCC1)NC1CCCCC1,C[C@@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(NCCCNC(=O)C1CCCCC1)NCC1CCCCC1,O=C(CCCNC(=O)NCc1ccccn1)NC1CCCCC1,NC(=O)Cc1ccc(NC(=O)Cc2ccc(n3ccnc3)cc2)cc1,O=C(CSc1nc2ccccc2[nH]1)NCCCc1ccccn1,C[C@@H](CNC(=O)NCc1ccccc1n1ccnc1)c1ccc(F)cc1,CNC(=O)c1cccc(NC(=O)NCCCNC(=O)c2ccccc2)c1,CC(C)CNC(=O)NCc1cccc(NC(=O)NC2CCCC2)c1,CNC(=O)Cc1ccc(NC(=O)CCc2nc(c3cccs3)no2)cc1,O=C(NCCCNC(=O)C1CCCCC1)NCc1ccccc1F,O=C(NCCCNC(=O)Nc1ccccc1)NC[C@H]1CCCO1,O=C(NCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1,Cc1cccc(C(=O)NCCCNC(=O)Nc2cnccc2C)c1,Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)CC#N)cc2)n1,NC(=O)CCCNC(=O)CCSc1nc2ccccc2s1,CNC(=O)c1ccc(CNC(=O)NCC(=O)Nc2cccc(C)c2)cc1,O=C(NCc1cccc(NC(=O)C2CCCC2)c1)NC1CCCC1,O=C(CCCNC(=O)Nc1ccccc1)Nc1nc2ccccc2s1,COc1ccc(CCC(=O)NCCc2nnc3ccccn23)cc1,COc1cccc(NC(=O)CCCc2nc3ccccc3s2)c1,NC(=O)NCCCC(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1,CNC(=O)CCCNC(=O)NCCc1nc(c2ccccc2)n[nH]1,O=C(CCCNC(=O)c1cccc2ccoc12)NCc1nc2ccccc2[nH]1,C[C@H](CNC(=O)NCc1cccc(N2CCCC2=O)c1)c1ccccc1,O=C(c1ccc2[nH]cnc2c1)N(CCc1ccc(F)cc1)Cc1ccco1,O=C(NCCCC(=O)N1CCC(c2ccsc2)CC1)c1ccsc1,O=C(NCCCNC(=O)c1ccc(O)cc1)Nc1ccc(Cl)cc1,Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)c(N(C)C)c1,CCNC(=O)NCCNC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)NCc1nc2ccccc2[nH]1)Nc1ccccc1,O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cn2ccccc2n1,O=C(NCCNC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccccc1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,O=C(NCc1c(F)cccc1F)NC[C@@H](c1ccccc1)N1CCOCC1,O=C(NCCNC(=O)NC1CCCCC1)NCc1ccccc1,CC(C)(CNC(=O)CCCn1ncc(=O)c2ccccc12)c1ccncc1,O=C(CSc1nnc(c2ccncc2)o1)NC[C@H]1CC=CCC1,CC(C)CC(=O)Nc1ccc(CNC(=O)[C@@H]2Cc3ccccc3O2)cc1,CC1CCN(C(=O)NCCCSc2nc3ccccc3s2)CC1,O=C(CCNC(=O)NCc1nc2ccccc2s1)NC1CCCCC1,O=C(NCCCc1nc2ccccc2s1)N1CC[C@@H]2CCCC[C@H]2C1,NC(=O)Nc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,O=C(NCCCNC(=O)N1CCSc2ccccc12)c1ccccc1,CCC(=O)Nc1cccc(NCC(=O)Nc2cccc(Cl)c2)c1,O=C(CCNC(=O)NCC(=O)Nc1ccncc1)Nc1ccccc1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,Cc1ccc(CNC(=O)NCc2ccc(S(=O)(=O)C)cc2)cc1F,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1F,CNC(=O)c1cccc(CCNC(=O)NCC(C)(C)c2ccncc2)c1,O=C(NCCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,C[C@H](NC(=O)NCc1ccc2c(c1)OCO2)c1ccc(n2ccnc2)cc1,O=C(Cc1ccccc1)NCCC(=O)Nc1ccc(n2ccnc2)nc1,C[C@@H](Cc1cccs1)NC(=O)CCn1cnc2sccc2c1=O,CC(=O)Nc1cccc(CNC(=O)NCC2(c3ccccc3)CC2)c1,O=C(CSc1nnnn1Cc1ccccc1)NCc1ccccc1,Cc1ccc(C(C)(C)CCCC(=O)Nc2ccccc2)cc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccc([C@@H](O)CNC(=O)NCCCc2nc3ccccn3n2)cc1,CC(C)(CNC(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1,CCNC(=O)NCc1ccc(OCc2nc3ccccc3c(=O)n2C)cc1,Cc1ccc(C)c(NC(=O)NCc2cccc(NC(=O)NC(C)C)c2)c1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,Cc1ccc([C@H](C)NC(=O)CCNC(=O)c2c[nH]c3ccccc23)cc1,CC(C)NC(=O)CCNC(=O)Nc1cccc(C#Cc2ccccc2)c1,O=C(CCCNC(=O)c1ccccc1)NC[C@H]1CN2CCCC[C@H]2CO1,C[C@@H](CNC(=O)NCc1ccc(NC(=O)NC2CC2)cc1)c1ccccc1,CNC(=O)c1ccc(NC(=O)NCCCNC(=O)c2ccccc2)cc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,Cc1cccc(NC(=O)NCC(=O)NCCc2ccccc2)c1,CN(Cc1ccccc1N1CCCC1)C(=O)Nc1ccccc1n1cncn1,CC(C)NC(=O)CCCNC(=O)c1cc(c2ccccc2)n(C)n1,O=C(NCCCNC(=O)c1ccccc1)Nc1cccc(F)c1,C[C@@H](NC(=O)N(C)CCCc1c[nH]c2ccccc12)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)c1cccc2ccccc12)c1ccc(F)cc1,O=C(CNC(=O)NCCCNC(=O)Nc1ccccc1)NC1CC1,O=C(Cc1ccc[nH]1)NCc1cccc(NC(=O)c2ccccc2)c1,NC(=O)Cc1ccccc1NC(=O)CNc1ccccc1Cl,CCc1ccc(CNC(=O)NCc2ccnc(OC3CCC3)c2)s1,Cc1ccc(c2nnc(SCC(=O)NCc3ccc(F)cc3)o2)cc1,O=C(CCCn1sc2ccccc2c1=O)Nc1nnc(C2CC2)s1,O=C(CCCNC(=O)Nc1ccccc1)Nc1cccc(O)c1,CC[C@@](C)(NC(=O)CCNc1ccc(C#N)cc1)c1ccccc1,Cc1cccc(C(C)(C)CNC(=O)NCCc2cn3ccccc3n2)c1,O=C(NCCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,O=C(NCCCNC(=O)NC1CCCC1)NCc1cccc(F)c1,O=C(CSc1nnc(Cc2ccc(F)cc2)o1)N1CCCCCC1,O=C(NCCNC(=O)C1CC1)NCc1ccccc1n1ccnc1,COc1ccc(c2nnc(SCCc3nc4ccccc4[nH]3)o2)cc1,O=C(CCCNC(=O)NCc1ccc(F)cc1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1cccc(Cl)c1,O=C(NCCNC(=O)c1ccn(c2ccccc2)c(=O)c1)c1ccccc1,Cc1cccc(NC(=O)CCCNc2nc3ccccc3s2)c1,O=C(CCCNC(=O)N[C@H]1CCCCNC1=O)NCc1cccs1,NC(=O)c1cccc(CNC(=O)NCCc2ccc(n3cccn3)cc2)c1,O=C(CCCNC(=O)c1ccccc1Cl)Nc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,CC(=O)c1cccc(OCc2noc(CCc3cccs3)n2)c1,O=C(CCCn1sc2ccccc2c1=O)Nc1cnc2ccccc2c1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(F)cc1,CN(Cc1cccc(Cl)c1)C(=O)NCCCN1CCCCCC1=O,O=C(NCCNC(=O)c1ccc(n2cccc2)cc1)Nc1ccccc1,O=C(CNC(=O)Nc1ccccc1)NCc1ccc(n2cccn2)cc1,O=C(NCCCN",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, (=O)C1CCCCC1)NC[C@@H]1CCC[C@H](O)C1,C[C@@H](NC(=O)NCc1ccc(O)cc1)c1ccc(n2ccnc2)cc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,O=C(CS(=O)(=O)c1ccc(c2ccccc2)cc1)NCC1CC1,CN(C)c1cccc(NC(=O)NCCc2ccc3c(c2)OCCO3)c1,O=C(CCCNC(=O)c1ccc(n2cccc2)nc1)Nc1ccccn1,CNC(=O)c1ccc(CNC(=O)CSc2ccccc2)cc1,CNC(=O)c1cccc(NC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,CC(C)NC(=O)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,C[C@@H](CNC(=O)NCc1cccc(NC(=O)N)c1)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)c1cccc(Cl)c1,CC(C)(CNC(=O)NCC1(C(=O)N)CCOCC1)c1ccccc1,CCc1ccc(CCNC(=O)CNC(=O)c2ccccc2)cc1,O=C(CCCNC(=O)c1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,NC(=O)NCc1ccc(NC(=O)NCc2ccc(n3ccnc3)cc2)cc1,Cc1cccc(NC(=O)NCCC(=O)NCc2cccc(O)c2)c1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,c1ccc(CN2CCOCC2)c(CNCc2coc3cccnc23)c1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1n1cccn1,O=C(CCNC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CC(C)(CNC(=O)NCc1ccc(N2CCCC2=O)cc1)c1cccs1,O=C(CCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,CC(C)(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)c1ccncc1,CN(CCc1ccccc1)C(=O)NCCC(=O)n1nnc2ccccc12,O=C(CNC(=O)NC[C@@H](CO)Cc1ccccc1)Nc1cccnc1,CCNC(=O)NCCNC(=O)NCc1ccccc1N1CCCC1,Cn1cc(CC(=O)Nc2ccc(N3CCCCC3)nc2)c2ccccc12,O=C(CNC(=O)NCCNC(=O)c1cccs1)NCc1ccccc1,C=CCNC(=O)CNC(=O)NCc1c(C)nn(c2ccccc2)c1C,O=C(NCCCNC(=O)Nc1ccccc1)NCc1cccnc1,O=C(NCCNC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1,NC(=O)c1ccc(OCC(=O)N2Cc3ccccc3C[C@@H]2c2ccccc2)cc1,O=C(NCCCNC(=O)c1cc(=O)[nH]c2ccccc12)c1cccnc1,C[C@H](NC(=O)NCCc1ccc(O)cc1)c1ccc(n2cncn2)cc1,CNC(=O)CCCNC(=O)Nc1cccn(Cc2ccccc2)c1=O,O=C(NCCNC(=O)Nc1ccccc1F)NCc1ccccc1,CCCNC(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1,CCNC(=O)c1cccc(NC(=O)NCc2cccnc2n2ccnc2)c1,O=C(NCCNC(=O)Nc1ccc2c(c1)COC2)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(F)c1,O=C(NCCCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,CC(C)CNC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,C[C@H](NC(=O)NCC(=O)NC1CC1)c1ccc(c2ccccc2)cc1,CC(C)(CNC(=O)CCc1nc2ccccc2[nH]c1=O)c1cccs1,O=C(NCc1ccc(Cl)cc1)NCc1ccc(NC(=O)C2CC2)cc1,O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCCc1ccccc1,Cc1ccccc1NC(=O)NCc1cccc(CN2CCCC2=O)c1,CC(=O)Nc1ccccc1NC(=O)NCCNC(=O)Nc1ccccc1,Cc1cccc(NC(=O)NCCNc2cc(n3cccn3)ncn2)c1,O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,O=C(CCCNC(=O)c1cccc(F)c1)NCc1cccc(F)c1,O=C(NCCNC(=O)c1ccc(n2cccn2)cc1)Nc1ccccc1,O=C(NCCNC(=O)Nc1ccc(F)cc1)NCc1ccccc1,Cc1ccccc1CNC(=O)CNC(=O)NCc1ccccc1Cl,CN(CCc1nc(c2ccccc2)no1)C(=O)Cc1ccc2c(c1)OCO2,CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(CC)cc2)cc1,O=C(NCCNC(=O)c1cnn(c2ccccc2)c1)Nc1ccccc1,COCc1ccccc1CNC(=O)NCCNC(=O)c1ccccc1,O=C(NCCCc1nc2ccccc2[nH]1)C1CCCCC1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1,Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1,CSc1ccc(O[C@H](C)C(=O)NCCc2nc3ccccc3[nH]2)cc1,CNC(=O)Nc1cccc(NC(=O)CNc2cccc(C(C)C)c2)c1,Cc1ccc([C@H]2CCCCCN2C(=O)CNC(=O)Cc2ccccc2)cc1,CNC(=O)Cc1ccc(NC(=O)NCc2ccc(n3cccn3)cc2)cc1,O=C(CNC(=O)NCCNc1cnccn1)NCc1ccccc1,O=C(NCCNC(=O)Nc1ccccc1)NCc1ccccc1,O=C(CCC1CCCCC1)NCc1cccnc1OC1CCCC1,O=C(NCCNC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1,CC(C)CN1C[C@H](C(=O)NCCC(=O)Nc2cccc(C#N)c2)CC1=O,O=C(NCCNC(=O)Nc1cccc(F)c1)NCc1ccccc1,CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,CC(C)(CNC(=O)NCCc1n[nH]c(c2cccnc2)n1)c1ccccc1,CC(C)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,COCc1ncc(C(=O)N2CCN(CCc3ccccc3)CC2)s1,C[C@@H](CNC(=O)NCCCN1CCCCCC1=O)c1cccs1,O=C(NCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1,"COc1cccc(CNC(=O)NCCNc2ccccc2)c1""",,,,,,,,,,FALSE,FALSE,2.073612775,0.055104043,0,,18/08/2021,,,-1,7,FALSE,1878,104,36115,7357,,MANUAL_POSSIBLY,9493.215396,1259.424921 EDJ-MED-239d8ca5-1,EDJ-MED-239d8ca5,O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3CC3)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.524434179,0.0823745,1,,18/08/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-239d8ca5-2,EDJ-MED-239d8ca5,O=C(Cc1cccc(Cl)c1)Nc1cncc2cnn(C3COC3)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.735366583,0.083218455,1,,18/08/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-1,EDJ-MED-12c4873b,CNC(=O)C1(N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.39010118,0.36267948,3,,18/08/2021,25/08/2021,,-1,7,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-2,EDJ-MED-12c4873b,CNC(=O)C1(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,0.0553,7.257274869,,P2402,P2402,,Isoquinoline,,Ugi,FALSE,FALSE,3.360230967,0.36560905,3,19/08/2021,19/08/2021,18/10/2021,28/10/2021,8,7,FALSE,1878,14,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-3,EDJ-MED-12c4873b,CNC(=O)C(C)(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.320903326,0.36494312,3,,19/08/2021,25/08/2021,,-1,7,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-4,EDJ-MED-12c4873b,CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,1.02,5.991399828,,,,,,,Ugi,FALSE,FALSE,3.334670172,0.33104897,3,19/08/2021,19/08/2021,18/10/2021,08/12/2021,9,7,FALSE,1878,14,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-5,EDJ-MED-12c4873b,O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)Cc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,1.23,5.910094889,,P2206,P2206,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.48238569,0.27471024,2,19/08/2021,19/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-6,EDJ-MED-12c4873b,O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.717,6.144480844,,,,,,,Ugi,FALSE,FALSE,3.441256556,0.45319986,3,19/08/2021,19/08/2021,25/08/2021,28/10/2021,8,7,FALSE,1878,14,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-7,EDJ-MED-12c4873b,O=C1CC(N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.5150276,0.27452084,2,,19/08/2021,25/08/2021,,-1,7,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-12c4873b-8,EDJ-MED-12c4873b,O=C1CC(N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.681,6.166852888,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.500980151,0.4533377,3,19/08/2021,19/08/2021,25/08/2021,28/10/2021,8,7,FALSE,1878,14,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-f2576da4-1,MIC-UNK-f2576da4,CC(C)n1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.525870661,0.11868321,1,,19/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-3ec20f87-1,DAN-MCD-3ec20f87,O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCOCC2)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.166455848,0.2810877,2,,19/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-0742953f-1,DAN-MCD-0742953f,CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.0115305,0.28413814,2,,19/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-3bfdcef2-1,DAN-MCD-3bfdcef2,Cc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.044744339,0.2313409,2,,19/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-02570321-1,DAN-MCD-02570321,N#Cc1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.089532095,0.28143334,2,,19/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-c163c0bb-1,DAN-MCD-c163c0bb,O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.937951444,0.28035313,2,,19/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-50d01569-1,DAN-MCD-50d01569,O=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.964752054,0.2809235,2,,19/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-0c04f563-1,DAN-MCD-0c04f563,COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,2.914586796,0.27984548,2,,19/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-1,PET-UNK-c0891748,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.463917791,0.43863308,3,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-3,PET-UNK-c0891748,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.59363934,0.43794507,3,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-4,PET-UNK-c0891748,O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.25753755,0.29666704,2,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-5,PET-UNK-c0891748,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.297713348,0.42962393,4,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-6,PET-UNK-c0891748,O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.879525461,0.28130844,2,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-9,PET-UNK-c0891748,COC1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.59363934,0.43794507,3,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-10,PET-UNK-c0891748,O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.25753755,0.29666704,2,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-11,PET-UNK-c0891748,COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.297713348,0.42962393,4,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c0891748-12,PET-UNK-c0891748,O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-8] Binding modes for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.879525461,0.28130844,2,,19/08/2021,,,-1,7,FALSE,1878,9,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7fb4f80a-1,PET-UNK-7fb4f80a,CS(=O)(=O)Oc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-6] Binding modes for Designs 1-4,1.6,5.795880017,,P2284,P2284,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.283492503,0.17186539,2,20/08/2021,20/08/2021,25/08/2021,12/10/2021,8,7,FALSE,1878,4,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7fb4f80a-2,PET-UNK-7fb4f80a,CS(=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-6] Binding modes for Designs 1-4,2.67,5.573488739,,P2214,P2214,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.290523694,0.16402595,2,20/08/2021,20/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,4,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7fb4f80a-3,PET-UNK-7fb4f80a,CS(=O)(=O)Oc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-6] Binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.479548116,0.5138553,,,20/08/2021,,,-1,7,FALSE,1878,4,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7fb4f80a-4,PET-UNK-7fb4f80a,CS(=O)(=O)Oc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0601 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 A chain protein structure [2] P0601 A chain crystallographic ligand ( EDJ-MED-e4b030d8-11) [3-6] Binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.492273654,0.2543501,3,,20/08/2021,,,-1,7,FALSE,1878,4,351,48,48,MANUAL_POSSIBLY,18.7073399,15.76428818,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-1,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.23707139,0.37369332,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-2,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.239485236,0.41513193,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-3,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.325574467,0.38143754,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-4,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323419082,0.36847913,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-5,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.191124367,0.36939344,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-6,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.249977544,0.3707501,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-7,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.166826775,0.3683283,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-8,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.008556128,0.31563625,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-9,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.23707139,0.37369332,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-10,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.239485236,0.41513225,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-11,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.325574467,0.38143754,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-12,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323419082,0.36847913,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-13,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.191124367,0.36939344,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-14,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.249977544,0.37075004,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-15,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.166826775,0.3683283,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-37251634-16,PET-UNK-37251634,O=C(Nc1cncc2ccccc12)C1CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-2 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.008556128,0.31563625,3,,20/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7f86385f-1,MIC-UNK-7f86385f,COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NO)ccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.550655581,0.5175311,5,,20/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7f86385f-2,MIC-UNK-7f86385f,COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NC(N)=O)ccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.526452979,0.5403738,,,20/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7f86385f-3,MIC-UNK-7f86385f,COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C(N)=O)ccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.659841283,0.69361365,,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7f86385f-4,MIC-UNK-7f86385f,CNC(=O)NS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.521708455,0.67503357,,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-7f86385f-5,MIC-UNK-7f86385f,CNC(=O)N(C)S(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.678179069,0.56365967,,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9dc9fcd1-1,MIC-UNK-9dc9fcd1,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(S(=O)(=O)NO)ccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.37870852,0.37942925,3,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9dc9fcd1-2,MIC-UNK-9dc9fcd1,NC(=O)NS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.375196894,0.3965199,,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9dc9fcd1-3,MIC-UNK-9dc9fcd1,CN(C(N)=O)S(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.539757806,0.5507825,,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9dc9fcd1-4,MIC-UNK-9dc9fcd1,CNC(=O)NS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.384511075,0.53077567,,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-9dc9fcd1-5,MIC-UNK-9dc9fcd1,CNC(=O)N(C)S(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.574513884,0.4268336,,,21/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-fbef42b7-1,MIC-UNK-fbef42b7,NC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.408548373,0.21029757,3,,21/08/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-fbef42b7-2,MIC-UNK-fbef42b7,CNC(=O)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.431917913,0.18784222,2,,21/08/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4fbd4db9-1,MIC-UNK-4fbd4db9,CC(=O)NCCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.402442714,0.2644595,3,,21/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4fbd4db9-2,MIC-UNK-4fbd4db9,CC(=O)NC(C)(C)CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.635326253,0.18434715,2,,21/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4fbd4db9-3,MIC-UNK-4fbd4db9,NC(=O)NCCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.454342714,0.20915379,2,,21/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4fbd4db9-4,MIC-UNK-4fbd4db9,CC(C)(CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)NC(N)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.709483421,0.25960144,3,,21/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4fbd4db9-5,MIC-UNK-4fbd4db9,CS(=O)(=O)NCCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.507086172,0.17027922,2,,21/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-4fbd4db9-6,MIC-UNK-4fbd4db9,CC(C)(CS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)NS(C)(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.721741045,0.21745968,2,,21/08/2021,,,-1,7,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-865c3497-1,MAT-POS-865c3497,O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.900579307,0.2855857,2,,21/08/2021,,18/08/2021,7,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-865c3497-2,MAT-POS-865c3497,O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.900579307,0.2855857,2,,21/08/2021,,18/08/2021,7,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-3,WIL-UNI-2a57d06c,Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.415243219,0,0,,21/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-4,WIL-UNI-2a57d06c,Cc1cc2ncc(C(=O)Nc3ccc4oc(C)nc4c3)c(C)n2n1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.439718324,0,0,,21/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-5,WIL-UNI-2a57d06c,CC1NCCn2c(-c3nc(-c4cnc5cnccn45)no3)ccc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.702736092,0,0,,21/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-6,WIL-UNI-2a57d06c,Cc1cccc2nc(NC3CCN(c4ccc5nncn5n4)C3)sc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.148527488,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-7,WIL-UNI-2a57d06c,Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.645494308,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-8,WIL-UNI-2a57d06c,Cc1nc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2o1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.476236976,0.05364726,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-9,WIL-UNI-2a57d06c,Cc1nc2c(C(=O)Nc3cccc4[nH]c(=O)oc34)cccc2o1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.532179633,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-10,WIL-UNI-2a57d06c,Cc1nc2sccn2c1CN(C)C(=O)c1cnc2sccn2c1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.917117419,0.05461023,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-11,WIL-UNI-2a57d06c,CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.906887161,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-12,WIL-UNI-2a57d06c,Cc1cn2c(CNC(=O)c3ccc4nccnc4c3)c(C)nc2s1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.544371934,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-13,WIL-UNI-2a57d06c,Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.740214588,0.053049214,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-14,WIL-UNI-2a57d06c,Cc1nn(C)c2ncc(NC(=O)c3ccnc4c3nnn4C)cc12,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.642833256,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-15,WIL-UNI-2a57d06c,Cc1ccn2ncc(C(=O)NC(C)c3nnc4c(=O)[nH]ccn34)c2n1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.453522021,0.12435958,0,,22/08/2021,,,-1,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-16,WIL-UNI-2a57d06c,O=C(NCc1nnc2c(=O)[nH]ccn12)c1ccnc2ccnn12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.998273642,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-17,WIL-UNI-2a57d06c,Cn1c(=O)oc2cc(CNc3ccc4scnc4c3)ccc21,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.464808213,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-18,WIL-UNI-2a57d06c,O=C(NNc1nc2cccnc2s1)c1ccc2ccncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.372593393,0.053730235,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-19,WIL-UNI-2a57d06c,Cn1ncc2c(NCc3ccc4cccnc4c3)ncnc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.274427026,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-20,WIL-UNI-2a57d06c,Cc1cnc2nc(C(=O)Nc3nc4cc(Br)ccn4n3)nn2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.040239074,0.09034624,1,,22/08/2021,,,-1,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-21,WIL-UNI-2a57d06c,O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.47286099,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-22,WIL-UNI-2a57d06c,Cn1cc(-c2nn(C)cc2NC(=O)c2ccn3nccc3n2)cn1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.826927787,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-23,WIL-UNI-2a57d06c,Cc1nc2ccc(C(=O)Nc3nn4cnnc4s3)cc2nc1C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.592280332,0.08391036,1,,22/08/2021,,,-1,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-24,WIL-UNI-2a57d06c,Cc1noc2ncc(NS(=O)(=O)c3cnc4onc(C)c4c3)cc12,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.815639365,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-25,WIL-UNI-2a57d06c,O=C(c1ccc2nnnn2c1)N1CCn2c(cc3ccccc32)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.690176033,0,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-26,WIL-UNI-2a57d06c,Cc1cc(Nc2ccc3nc(C)sc3c2)n2ncnc2n1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.528610834,0.053343415,0,,22/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-27,WIL-UNI-2a57d06c,Cn1cc(-c2cccc(NC(=O)c3ccc4nnnn4c3)c2)nn1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.560068628,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-28,WIL-UNI-2a57d06c,CC(NCc1cnc2ccccn12)c1nnc2ccccn12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.01980489,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-29,WIL-UNI-2a57d06c,Cc1cc(C)n2ncc(C(=O)Nc3ccc4ncsc4c3)c2n1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.395148864,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-30,WIL-UNI-2a57d06c,Cc1cc(C(=O)Nc2cccc3nonc23)c2c(C)noc2n1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.505689423,0.054137338,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-31,WIL-UNI-2a57d06c,O=C(Nc1ccc2nccnc2c1)c1csc2cncn12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.706570668,0.05485305,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-32,WIL-UNI-2a57d06c,Cc1cc2c(N3CCc4[nH]c5ccccc5c4C3)nccn2n1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.603712171,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-33,WIL-UNI-2a57d06c,Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.485146102,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-34,WIL-UNI-2a57d06c,Cc1ccc2nnc(CNc3ccc4nnc(C(F)(F)F)n4n3)n2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.778601399,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-35,WIL-UNI-2a57d06c,Cc1nc2ccc(NC(=O)Cn3ncn4nccc4c3=O)cc2s1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.571520429,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-36,WIL-UNI-2a57d06c,Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.460694782,0.055131633,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-37,WIL-UNI-2a57d06c,Cc1ccc2ncnc(NCc3ccc4nonc4c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.31191815,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-38,WIL-UNI-2a57d06c,O=C(NNc1cc(O)nc2ncccc12)c1ccnc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.517593491,0.053241894,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-39,WIL-UNI-2a57d06c,CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.155128677,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-40,WIL-UNI-2a57d06c,Cc1nc2ccc(NC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)cc2o1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.385449313,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-41,WIL-UNI-2a57d06c,Cn1ncc2c(=O)[nH]c(NNC(=O)c3cccn4nccc34)nc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.973660898,0.054064512,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-42,WIL-UNI-2a57d06c,CC(NC(=O)Nc1ccn2ccnc2c1)c1ccc2[nH]c(=O)oc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.170071615,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-43,WIL-UNI-2a57d06c,Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.589376001,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-44,WIL-UNI-2a57d06c,Cc1nn2c(CNc3ccc4oc(=O)n(C)c4c3)c(C)nc2s1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.818033027,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-45,WIL-UNI-2a57d06c,Cc1nc2cc(C(=O)NNc3ccnc4cccnc34)ccc2o1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.438052364,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-46,WIL-UNI-2a57d06c,O=C(Nc1cnc2ccnn2c1)c1cc(Br)cn2ccnc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.788046674,0.054081384,0,,23/08/2021,,,-1,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-47,WIL-UNI-2a57d06c,Cn1c(NCc2cn3ccnc3s2)nc2ccccc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.709053475,0,0,,23/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-48,WIL-UNI-2a57d06c,CC(C(=O)Nc1cccc2nccnc12)n1cnc2c(N)ncnc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.949546615,0,0,,24/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-2a57d06c-49,WIL-UNI-2a57d06c,O=C(Nc1ccc2nncn2c1)c1ccc2scnc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.544635432,0,0,,24/08/2021,,18/11/2021,8,7,FALSE,1878,47,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-1,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.565900877,0.5643729,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-2,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568187679,0.5631969,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-3,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.649745898,0.56676686,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-4,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.647703954,0.55940783,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-5,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.51616925,0.55862486,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-6,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.57812776,0.5653682,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-7,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.499353347,0.558638,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-8,PET-UNK-f360ae44,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.342915718,0.55582976,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-9,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.565900877,0.5643729,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-10,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568187679,0.5631969,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-11,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.649745898,0.56676686,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-12,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.647703954,0.55940783,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-13,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.51616925,0.55862486,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-14,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.57812776,0.5653682,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-15,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.499353347,0.558638,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f360ae44-16,PET-UNK-f360ae44,COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-015fb6b4-1 [4-11] Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.342915718,0.55582976,4,,24/08/2021,,,-1,7,FALSE,1878,16,402,53,53,MANUAL_POSSIBLY,21.05400342,16.82920642,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-93e7aadc-1,DAN-MCD-93e7aadc,O=C(NCC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.129081599,0.28041384,2,,24/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, DAN-MCD-cb24a79d-1,DAN-MCD-cb24a79d,O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,piperazine-chloroacetamide,FALSE,FALSE,3.039808009,0.28234068,2,,24/08/2021,,16/09/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-1460fd94-1,ALP-POS-1460fd94,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(COC)ccc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.119,6.924453039,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.156585861,0.41006708,5,25/08/2021,25/08/2021,25/08/2021,28/10/2021,8,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-1460fd94-2,ALP-POS-1460fd94,O=S1(=O)NCC(CNc2cncc3ccccc23)c2cc(Cl)ccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.322275461,0.31825826,3,,25/08/2021,,,-1,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-1460fd94-3,ALP-POS-1460fd94,CC1(CNc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.490253974,0.34636587,3,,25/08/2021,,,-1,7,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-76eab5ce-1,ALP-POS-76eab5ce,O=S(=O)(Cc1cccc(Cl)c1)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.124703577,0.053562738,0,,25/08/2021,,,-1,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-76eab5ce-2,ALP-POS-76eab5ce,O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,32,4.494850022,,,,,,,,FALSE,FALSE,1.82028927,0.054461423,0,25/08/2021,25/08/2021,25/08/2021,12/09/2021,8,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-952697e1-1,RAL-THA-952697e1,O=C1C[C@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.5150276,0.27452084,2,,25/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-952697e1-2,RAL-THA-952697e1,O=C1C[C@@H](N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.5150276,0.27452084,2,,25/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-952697e1-3,RAL-THA-952697e1,O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.48238569,0.27471024,2,,25/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-952697e1-4,RAL-THA-952697e1,O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.48238569,0.27471024,2,,25/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-1,PET-UNK-4d432d33,C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.161658116,0.34423086,3,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-2,PET-UNK-4d432d33,N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.125140616,0.31680483,3,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-3,PET-UNK-4d432d33,C#CCN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.510590135,0.47105238,3,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-4,PET-UNK-4d432d33,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.476220724,0.48282358,4,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-5,PET-UNK-4d432d33,C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.161658116,0.34423086,3,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-6,PET-UNK-4d432d33,N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.125140616,0.31680483,3,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-7,PET-UNK-4d432d33,C#CCN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.510590135,0.47105238,3,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4d432d33-8,PET-UNK-4d432d33,COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen corresponding to the crystallographic ligand. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [[3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.476220724,0.48282358,4,,25/08/2021,,,-1,7,FALSE,1878,8,397,52,52,MANUAL_POSSIBLY,21.52323021,16.37131874,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-07e1ed01-2,ALP-POS-07e1ed01,CN1CC(C#N)(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.600090446,0.31358916,3,,25/08/2021,25/08/2021,12/01/2022,9,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-e266d783-1,ALP-POS-e266d783,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.171,6.76700389,,,,,,,Ugi,FALSE,FALSE,3.29198078,0.41303465,3,26/08/2021,26/08/2021,25/08/2021,20/10/2021,8,7,FALSE,1878,3,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8f106089-1,RAL-THA-8f106089,O=C1C[C@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.500980151,0.4533377,3,,26/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8f106089-2,RAL-THA-8f106089,O=C1C[C@@H](N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.500980151,0.4533377,3,,26/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8f106089-3,RAL-THA-8f106089,O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.441256556,0.45319542,3,,26/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-8f106089-4,RAL-THA-8f106089,O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.441256556,0.45319542,3,,26/08/2021,,,-1,7,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-1,RAL-THA-a9c31980,CCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.104,6.982966661,,,,,,,Ugi,FALSE,FALSE,3.014473907,0.3705064,3,26/08/2021,26/08/2021,25/08/2021,20/10/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-2,RAL-THA-a9c31980,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.129,6.88941029,,,,,,,Ugi,FALSE,FALSE,3.050983069,0.3707172,3,26/08/2021,26/08/2021,25/08/2021,12/10/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-3,RAL-THA-a9c31980,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.389,6.410050399,,,,,,,Ugi,FALSE,FALSE,3.035900198,0.36989233,3,26/08/2021,26/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,11,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-4,RAL-THA-a9c31980,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.523,6.281498311,,,,,,,Ugi,FALSE,FALSE,3.10124813,0.3490376,3,26/08/2021,26/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,11,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-5,RAL-THA-a9c31980,CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.13,6.886056648,,,,,,,Ugi,FALSE,FALSE,3.008135312,0.37114745,3,26/08/2021,26/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-6,RAL-THA-a9c31980,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0972,7.012333735,,,,,,,Ugi,FALSE,FALSE,3.072203036,0.3706865,3,26/08/2021,26/08/2021,25/08/2021,12/10/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-7,RAL-THA-a9c31980,CCNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.270920198,0.3907839,3,,26/08/2021,,,-1,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-8,RAL-THA-a9c31980,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.34,6.468521083,,,,,,,Ugi,FALSE,FALSE,3.170118171,0.3757154,3,26/08/2021,26/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-a9c31980-9,RAL-THA-a9c31980,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NCC1CCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.107,6.970616222,,,,,,,Ugi,FALSE,FALSE,3.09303341,0.37365794,3,26/08/2021,26/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, RAL-THA-5e0a6f1a-1,RAL-THA-5e0a6f1a,CN(C)C(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.734,6.13430394,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.065273088,0.3685923,3,26/08/2021,26/08/2021,25/08/2021,20/10/2021,8,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-43f8f7d6-4,EDJ-MED-43f8f7d6,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.113,6.946921557,,P2291,P2291,,Isoquinoline,,Ugi,FALSE,FALSE,3.031684424,0.3702024,3,27/08/2021,27/08/2021,25/08/2021,12/10/2021,8,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-43f8f7d6-6,EDJ-MED-43f8f7d6,O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O)NC1COC1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.761,6.118615343,,P2256,P2256,,Isoquinoline,,Ugi,FALSE,FALSE,3.187828732,0.37262172,3,27/08/2021,27/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b774e9fe-1,EDJ-MED-b774e9fe,CC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,2.85,5.54515514,,,,,,,Ugi,FALSE,FALSE,2.866538723,0.23380376,2,27/08/2021,27/08/2021,25/08/2021,03/11/2021,8,7,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b774e9fe-2,EDJ-MED-b774e9fe,CS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,1.6,5.795880017,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.984124637,0.23781049,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b774e9fe-3,EDJ-MED-b774e9fe,CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,1.55,5.809668302,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.139247167,0.23678772,2,27/08/2021,27/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-1,MAT-POS-90fd5f68,NC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.59,5.798602876,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.094991854,0.1441096,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-2,MAT-POS-90fd5f68,CNC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,1.69,5.772113295,,P2185,P2185,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.107060987,0.15165967,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-3,MAT-POS-90fd5f68,CN(C)C(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,2.44,5.612610174,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.156862788,0.14494482,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-4,MAT-POS-90fd5f68,CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.392,6.406713933,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.074495223,0.17746218,2,27/08/2021,27/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-5,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCC(F)(F)F)ccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.28226746,0.16581862,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-6,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OC(F)(F)F)ccc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.239319479,0.20577106,2,,27/08/2021,25/08/2021,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-7,MAT-POS-90fd5f68,CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,6.78,5.168770306,,P2207,P2207,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.159863121,0.17150487,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-8,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)NC3CC3)ccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.133150937,0.14293844,1,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-9,MAT-POS-90fd5f68,CS(C)(=O)=Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.619916107,0.3894304,,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-10,MAT-POS-90fd5f68,CN(c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)S(C)(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,2.7,5.568636236,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.346032423,0.17957132,2,27/08/2021,27/08/2021,25/08/2021,03/11/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-11,MAT-POS-90fd5f68,NS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.177369917,0.3225913,3,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-12,MAT-POS-90fd5f68,CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.882,6.054531415,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.20296479,0.16970935,2,27/08/2021,27/08/2021,25/08/2021,10/11/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-13,MAT-POS-90fd5f68,CN(C)CCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,2.83,5.548213564,,P2210,P2210,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.205551936,0.16890953,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-14,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,2.15,5.66756154,,P2205,P2205,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.212155057,0.16673829,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-15,MAT-POS-90fd5f68,CN(C)CCCOc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.223286968,0.1667461,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-16,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCCN3CCCC3)ccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.233470187,0.16650078,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-17,MAT-POS-90fd5f68,CNS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.222425275,0.20988517,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-18,MAT-POS-90fd5f68,CN(C)S(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.22159427,0.18696201,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-19,MAT-POS-90fd5f68,NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,1.1,5.958607315,,P2218,P2218,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.106964704,0.14063157,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-20,MAT-POS-90fd5f68,CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.899,6.046240308,,P2204,P2204,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.118527943,0.14314997,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-21,MAT-POS-90fd5f68,CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,3.35,5.474955193,,P2229,P2229,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.16801558,0.1387145,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-22,MAT-POS-90fd5f68,CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.398,6.400116928,,P2219,P2219,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.086771496,0.16674384,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-23,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.09,5.962573502,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.289021104,0.16173746,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-24,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OC(F)(F)F)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.24635067,0.21845958,2,,27/08/2021,25/08/2021,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-26,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)NC3CC3)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.143724363,0.13853747,1,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-27,MAT-POS-90fd5f68,CS(C)(=O)=Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.625373009,0.38316444,,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-28,MAT-POS-90fd5f68,CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)S(C)(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,3.01,5.521433504,,P2203,P2203,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.357063193,0.16709931,2,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-29,MAT-POS-90fd5f68,NS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.191649258,0.21925919,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-30,MAT-POS-90fd5f68,CS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.214904727,0.1654268,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-31,MAT-POS-90fd5f68,CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.892,6.049635146,,P2144,P2144,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.21221787,0.08357146,1,27/08/2021,27/08/2021,25/08/2021,16/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-32,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCCN3CCCC3)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.13,5.946921557,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.218193609,0.16065927,2,27/08/2021,27/08/2021,25/08/2021,16/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-33,MAT-POS-90fd5f68,CN(C)CCCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.229702929,0.16197057,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-34,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCCCN3CCCC3)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.239302879,0.16064416,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-35,MAT-POS-90fd5f68,CNS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.236117793,0.2059737,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-36,MAT-POS-90fd5f68,CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.234921654,0.17590803,2,,27/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-37,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)O)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,1.63,5.787812396,,P2183,P2183,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.068977374,0.08573243,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-38,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,3.81,5.419075024,,P2177,P2177,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,2.057004523,0.096325055,1,27/08/2021,27/08/2021,25/08/2021,29/09/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-39,MAT-POS-90fd5f68,COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,2.21,5.655607726,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.135569259,0.21958408,2,27/08/2021,27/08/2021,25/08/2021,07/10/2021,8,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-40,MAT-POS-90fd5f68,O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(CO)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.123325787,0.1417833,1,,27/08/2021,25/08/2021,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-90fd5f68-41,MAT-POS-90fd5f68,COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.119965245,0.26174748,3,,28/08/2021,,,-1,7,FALSE,1878,40,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAC-UNI-8d446b52-1,JAC-UNI-8d446b52,Cc1nnc(CN2CC(F)=CC(c3ccnc4c3C(=O)N(C)C4)C2)s1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Confirming Mpro inhibition will have the added benefit of providing prospective validation of the DeepFrag approach. To date, validation has been retrospective",,,,,,,,,,FALSE,FALSE,3.995563841,0.41226265,4,,28/08/2021,,,-1,7,FALSE,1878,1,161,22,22,MANUAL_POSSIBLY,12.05169059,13.01509777,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAC-UNI-14c2e728-1,JAC-UNI-14c2e728,CN1CCCc2c(O)cc(S(N)(=O)=O)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Confirming Mpro inhibition will have the added benefit of providing prospective validation of the DeepFrag approach. To date, validation has been retrospective",,,,,,,,,,FALSE,FALSE,2.554745255,0.28460428,3,,29/08/2021,,,-1,7,FALSE,1878,1,161,22,22,MANUAL_POSSIBLY,12.05169059,13.01509777,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e2d70d27-1,MAT-POS-e2d70d27,CC(C)(C)[S+]([O-])N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.88307714,0.41429082,3,,29/08/2021,,,-1,7,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNK-b812fd5a-1,VIC-UNK-b812fd5a,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.818420138,0.23978953,0,,30/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNK-b812fd5a-2,VIC-UNK-b812fd5a,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.322214531,0,0,,30/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNK-b812fd5a-3,VIC-UNK-b812fd5a,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.70688095,0.76004565,,,31/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNK-b812fd5a-4,VIC-UNK-b812fd5a,CC(C)=CCc1c2occ(-c3ccc(O)c(O)c3)c(O)c-2c(=O)c(CC=C(C)C)c1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.34447733,0.7063191,,,31/08/2021,,,-1,7,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VIC-UNK-b812fd5a-5,VIC-UNK-b812fd5a,CC(C)=CCc1c(O)c2c(c3c(=O)c(-c4ccc(O)cc4)coc13)OC(C(C)(C)O)C2,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.703744331,0.54517996,3,,01/09/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-1,EDJ-MED-2791eece,N#CCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.093521932,0.23250319,2,,01/09/2021,06/09/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-3,EDJ-MED-2791eece,COCCN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.88,5.725842151,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.956038821,0.23408282,2,02/09/2021,02/09/2021,06/09/2021,10/11/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-4,EDJ-MED-2791eece,N#CCC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,6.51,5.186419011,,,,,,,Ugi,FALSE,FALSE,3.0764679,0.23430814,2,02/09/2021,02/09/2021,06/09/2021,17/11/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-5,EDJ-MED-2791eece,CNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.991595981,0.23699988,2,,02/09/2021,06/09/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-7,EDJ-MED-2791eece,CN(C)C(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.54,5.812479279,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.021081357,0.2370622,2,02/09/2021,02/09/2021,06/09/2021,17/11/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-9,EDJ-MED-2791eece,Cc1n[nH]c(CN2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)n1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.36013139,0.24771617,2,,02/09/2021,06/09/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-10,EDJ-MED-2791eece,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.14,5.943095149,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.125921176,0.23483013,2,02/09/2021,02/09/2021,06/09/2021,07/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-11,EDJ-MED-2791eece,CN(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.97,5.705533774,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.09880073,0.23758468,2,02/09/2021,02/09/2021,06/09/2021,07/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-2791eece-12,EDJ-MED-2791eece,CNC(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,2.47,5.607303047,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.962148885,0.23614596,2,02/09/2021,02/09/2021,06/09/2021,28/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-1,EDJ-MED-036ae2e9,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)C1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,2.879972626,0.23733693,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-2,EDJ-MED-036ae2e9,CN(C)C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.97807287,0.24303912,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-3,EDJ-MED-036ae2e9,CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.04560833,0.23623903,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-4,EDJ-MED-036ae2e9,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1C(=O)c1cnco1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.191872928,0.2372091,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-5,EDJ-MED-036ae2e9,N#CCNC(=O)CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.132233395,0.2829436,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-6,EDJ-MED-036ae2e9,O=C(CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12)NC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.992899082,0.23939168,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-7,EDJ-MED-036ae2e9,N#CCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.227164253,0.23541513,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-8,EDJ-MED-036ae2e9,Cn1nccc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.105044579,0.23688312,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-9,EDJ-MED-036ae2e9,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CCO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.151134208,0.23733719,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-10,EDJ-MED-036ae2e9,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)CC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.154398733,0.23481661,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-11,EDJ-MED-036ae2e9,COCCS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.12646097,0.23923239,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-036ae2e9-12,EDJ-MED-036ae2e9,N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.470752553,0.23568581,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-1,EDJ-MED-487c5e9f,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1Cc1ncn[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.18944546,0.23848116,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-2,EDJ-MED-487c5e9f,CN(CC#N)S(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.336409429,0.2397416,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-3,EDJ-MED-487c5e9f,CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.57792435,0.23791769,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-4,EDJ-MED-487c5e9f,Cn1nncc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.270849261,0.2375325,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-5,EDJ-MED-487c5e9f,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)c1ncc[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.387615984,0.23254749,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-6,EDJ-MED-487c5e9f,N#CC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.377299948,0.23899946,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-7,EDJ-MED-487c5e9f,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)N1CCOCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.156169865,0.23611751,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-8,EDJ-MED-487c5e9f,COC1CN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.263432454,0.24064177,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-9,EDJ-MED-487c5e9f,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.276048208,0.234186,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-10,EDJ-MED-487c5e9f,CN1CCN(S(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.167313029,0.23991995,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-11,EDJ-MED-487c5e9f,O=C(Nc1cncc2ccccc12)C1c2cc(Cl)ccc2CCN1S(=O)(=O)C1CCOC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.572514751,0.27462733,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-487c5e9f-12,EDJ-MED-487c5e9f,N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CCOCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.597753534,0.24135366,2,,02/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a54ce14d-1,MAT-POS-a54ce14d,O=C(Nc1cncn1-c1cccnc1)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.139270429,0.23116614,1,,02/09/2021,,01/09/2021,8,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a54ce14d-2,MAT-POS-a54ce14d,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.0197,7.705533774,,P2031,P2031,,Isoquinoline,,Ugi,FALSE,FALSE,3.029038823,0.35127604,3,02/09/2021,02/09/2021,30/09/2021,01/09/2021,8,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a54ce14d-3,MAT-POS-a54ce14d,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.52,5.818156412,,,,,,,Ugi,FALSE,FALSE,3.029038823,0.35127604,3,02/09/2021,02/09/2021,30/09/2021,01/09/2021,8,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e119ab4f-1,MAT-POS-e119ab4f,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,0.153,6.815308569,,P2224,P2224,,Isoquinoline,,Ugi,FALSE,FALSE,3.146238074,0.3523748,3,06/09/2021,06/09/2021,06/09/2021,29/09/2021,8,8,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e119ab4f-2,MAT-POS-e119ab4f,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.12,6.920818754,,P2182,P2182,,Isoquinoline,,Ugi,FALSE,FALSE,3.142943645,0.35229668,3,06/09/2021,06/09/2021,06/09/2021,29/09/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e119ab4f-3,MAT-POS-e119ab4f,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.361,6.442492798,,P2178,P2178,,Isoquinoline,,Ugi,FALSE,FALSE,3.19661261,0.38387144,3,06/09/2021,06/09/2021,06/09/2021,29/09/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e119ab4f-4,MAT-POS-e119ab4f,O=C(Nc1cncc2ccccc12)C12CC(C1)Oc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,56.4,4.248720896,,,,,,,,FALSE,FALSE,3.388592204,0.09067693,1,06/09/2021,06/09/2021,06/09/2021,07/10/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e119ab4f-5,MAT-POS-e119ab4f,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.195,6.709965389,,P2358,P2358,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.516407942,0.36318168,3,06/09/2021,06/09/2021,06/09/2021,20/10/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-2,ALP-POS-d7944b10,CNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.338547545,0.25019753,3,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-4,ALP-POS-d7944b10,CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.947484366,0.2481867,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-5,ALP-POS-d7944b10,COC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.796081742,0.19840273,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-6,ALP-POS-d7944b10,CN(CCO)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.587018823,0.28270337,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-7,ALP-POS-d7944b10,CCN(C)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.542641615,0.19328365,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-8,ALP-POS-d7944b10,O=C(Cc1cc(Cl)ccc1CNCC(=O)NC1CC1)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.357967235,0.19958742,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-9,ALP-POS-d7944b10,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CCOCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.977657601,0.19543837,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-10,ALP-POS-d7944b10,N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.503004086,0.25528672,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-11,ALP-POS-d7944b10,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CCS(=O)(=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.164489696,0.24643737,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-12,ALP-POS-d7944b10,O=C(Cc1cc(Cl)ccc1CNS(=O)(=O)N1CCC1)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.441821001,0.19174245,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-13,ALP-POS-d7944b10,CC(C)(C#N)CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.773338233,0.20043162,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-14,ALP-POS-d7944b10,O=C(Cc1cc(Cl)ccc1CNS(=O)(=O)NC1CCC1)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.547968039,0.25445116,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-15,ALP-POS-d7944b10,CN(C1CC1)S(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.570997072,0.19352975,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-16,ALP-POS-d7944b10,COCCNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.212056006,0.16866918,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-17,ALP-POS-d7944b10,O=C(Cc1cc(Cl)ccc1CNS(=O)(=O)C1COC1)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.641645435,0.19104026,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-d7944b10-18,ALP-POS-d7944b10,Cn1ncc(S(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)n1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.821634777,0.19656187,2,,06/09/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-df536be7-1,ALP-POS-df536be7,CS(=O)(=O)NCc1c(F)cc(F)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.535448373,0.24730507,2,,06/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-df536be7-2,ALP-POS-df536be7,CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2c1CCCC2,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.568221508,0.21442118,2,,06/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-df536be7-3,ALP-POS-df536be7,CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cnccc1C1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.414712182,0.19323143,2,,07/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-df536be7-4,ALP-POS-df536be7,CS(=O)(=O)NCc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.144285816,0.24981733,2,,07/09/2021,03/10/2021,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-df536be7-5,ALP-POS-df536be7,CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.462832397,0.2191632,2,,07/09/2021,03/10/2021,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-df536be7-6,ALP-POS-df536be7,CN(Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.388013462,0.19542189,2,,07/09/2021,03/10/2021,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-9fc99cca-1,EDG-MED-9fc99cca,O=C(CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2ccccc2C1=O)NC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.206591743,0.3792988,3,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-9fc99cca-2,EDG-MED-9fc99cca,O=C(CN1CC(C(=O)Nc2cncc3ccc(Cl)cc23)c2ccccc2C1=O)NC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.197959992,0.40994853,3,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-9fc99cca-3,EDG-MED-9fc99cca,CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.433908961,0.43718028,5,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-9fc99cca-4,EDG-MED-9fc99cca,CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3ccccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.457578434,0.47693136,6,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b2a1399d-1,EDJ-MED-b2a1399d,CNC(=O)C(C)(C)N1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.904263925,0.48338583,5,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b2a1399d-2,EDJ-MED-b2a1399d,CNC(=O)C1(N2CC(C)(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3S2(=O)=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.945154348,0.4874315,5,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b2a1399d-3,EDJ-MED-b2a1399d,CC1(C(=O)Nc2cncc3ccc(F)cc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.729986642,0.41600147,3,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b2a1399d-4,EDJ-MED-b2a1399d,CC1(C(=O)Nc2cncc3ccc(Cl)cc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.721872796,0.44913498,3,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-36f34aa2-1,CLI-TLC-36f34aa2,CN[C@H](CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1)C(F)(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.568851172,0.3036862,2,,07/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-3a13eaf2-1,CLI-TLC-3a13eaf2,CN/C(F)=C/N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.557785231,0.77503014,,,07/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c4e42105-1,EDJ-MED-c4e42105,CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.424903189,0.47353575,4,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c4e42105-2,EDJ-MED-c4e42105,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.349797174,0.46179536,4,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c4e42105-3,EDJ-MED-c4e42105,CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.553380594,0.37751165,4,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c4e42105-4,EDJ-MED-c4e42105,CNC(=O)C1(N2CC(C(=O)Nc3cncc4ccc(NS(C)(=O)=O)cc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.575347527,0.4186072,4,,07/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-1,MAT-POS-bf364d7a,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0269,7.57024772,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.582988902,0.23454846,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-2,MAT-POS-bf364d7a,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,26.3,4.580044252,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.582988902,0.23454846,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-3,MAT-POS-bf364d7a,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,8.23,5.084600165,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411316714,0.23382343,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-4,MAT-POS-bf364d7a,O=C(Nc1cncc2ccccc12)[C@H]1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0772,7.1123827,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.411316714,0.23382343,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-6,MAT-POS-bf364d7a,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,13.2,4.879426069,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.429066357,0.23443271,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-7,MAT-POS-bf364d7a,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,18.5,4.732828272,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.442056771,0.23480637,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-8,MAT-POS-bf364d7a,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0675,7.170696227,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.442056771,0.23480637,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-9,MAT-POS-bf364d7a,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCOCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0737,7.132532512,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.602523063,0.23455441,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-10,MAT-POS-bf364d7a,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CCOCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,15.2,4.818156412,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.602523063,0.23455441,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-11,MAT-POS-bf364d7a,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0613,7.212539525,,,,,,,,FALSE,FALSE,3.779721856,0.23451258,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-bf364d7a-12,MAT-POS-bf364d7a,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,15.3,4.815308569,,,,,,,,FALSE,FALSE,3.779721856,0.23451258,2,08/09/2021,08/09/2021,08/09/2021,20/10/2021,8,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-37ffad05-1,MAT-POS-37ffad05,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.387804236,0.4274719,4,,08/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-c32d07cb-1,CLI-TLC-c32d07cb,Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@H]1C[C@@H]1CO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"appears like it won't inhibit HERG or be too metabolically labile from http://biosig. unimelb. edu. au/pkcsm/prediction, of course the usual caveats apply",,,,,,,,,,FALSE,FALSE,4.340134006,0.62024546,5,,08/09/2021,,,-1,8,FALSE,1878,1,154,26,26,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d2a12aa9-1,JOH-UNI-d2a12aa9,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(F)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.466113327,0.48308292,5,,08/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d2a12aa9-2,JOH-UNI-d2a12aa9,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.415251789,0.46487135,5,,09/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d2a12aa9-3,JOH-UNI-d2a12aa9,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(OC)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.482133047,0.50152266,5,,09/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-d2a12aa9-4,JOH-UNI-d2a12aa9,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(OC)c(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.38633531,0.48573288,6,,09/09/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c7ac4d9e-1,PET-UNK-c7ac4d9e,COC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for Design 1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.003112307,0.3246982,3,,09/09/2021,,,-1,8,FALSE,1878,2,346,47,47,MANUAL_POSSIBLY,18.96844612,16.18259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c7ac4d9e-2,PET-UNK-c7ac4d9e,COC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for Design 1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.003112307,0.3246982,3,,10/09/2021,,,-1,8,FALSE,1878,2,346,47,47,MANUAL_POSSIBLY,18.96844612,16.18259524,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-e39570bf-1,CLI-TLC-e39570bf,Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@@H]1C[C@H]1CO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"appears like it won't inhibit HERG or be too metabolically labile from http://biosig. unimelb. edu. au/pkcsm/prediction, of course the usual caveats apply",,,,,,,,,,FALSE,FALSE,4.340134006,0.5815097,5,,10/09/2021,,,-1,8,FALSE,1878,1,153,26,26,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-NA_-7dc3e0f8-1,MAT-NA_-7dc3e0f8,CN1CCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.231984099,0.35490826,3,,10/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-2f7e45db-1,MAT-UNK-2f7e45db,CN1CCCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.212539287,0.35291025,4,,10/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-12b5acf5-1,MAT-UNK-12b5acf5,CN1CCOc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.265414672,0.39623204,3,,11/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-0990acaa-1,MAT-UNK-0990acaa,CN1CCOc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.860236403,0.39573437,4,,11/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-38d3ea22-1,MAT-UNK-38d3ea22,O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.350371595,0.38595665,3,,11/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-ff8c4e54-1,MAT-UNK-ff8c4e54,O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCCN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.347141544,0.39557743,3,,11/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-1889d436-1,MAT-UNK-1889d436,O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.288970056,0.4345822,4,,12/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-6917668e-1,MAT-UNK-6917668e,O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)CCCCN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.278854696,0.47233403,4,,12/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-88dc5cbd-1,MAT-UNK-88dc5cbd,CN1CCCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.795936403,0.35558623,4,,12/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-673d6610-1,MAT-UNK-673d6610,CN1Cc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.836982346,0.4259447,4,,12/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-1d9ee2ed-1,MAT-UNK-1d9ee2ed,CN1CCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.794429066,0.36355394,3,,13/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d165ed91-1,EDJ-MED-d165ed91,CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,3.516511672,0.43888184,5,,13/09/2021,18/10/2021,,-1,8,FALSE,1878,11,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d165ed91-2,EDJ-MED-d165ed91,CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,3.539191649,0.4367741,5,,13/09/2021,18/10/2021,,-1,8,FALSE,1878,11,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d165ed91-3,EDJ-MED-d165ed91,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4COC4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.866,6.062482108,,,,,,,Ugi,FALSE,FALSE,3.383385602,0.48380575,5,14/09/2021,14/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,11,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d165ed91-4,EDJ-MED-d165ed91,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.248,6.605548319,,,,,,,Ugi,FALSE,FALSE,3.305867571,0.492896,5,14/09/2021,14/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,11,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d165ed91-5,EDJ-MED-d165ed91,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(C4CCNC4=O)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.631995141,0.5277498,5,,14/09/2021,,,-1,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d165ed91-6,EDJ-MED-d165ed91,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(C4CNC(=O)C4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.686233916,0.530631,5,,14/09/2021,,,-1,8,FALSE,1878,11,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-75baa495-1,EDJ-MED-75baa495,O=C(CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O)NC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.483065014,0.43657312,5,,14/09/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-75baa495-2,EDJ-MED-75baa495,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.404922903,0.3852738,4,,14/09/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-75baa495-3,EDJ-MED-75baa495,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.349354874,0.40803188,4,,14/09/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9537a89a-1,EDJ-MED-9537a89a,O=C(CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O)NC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.754894488,0.4350415,4,,14/09/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9537a89a-2,EDJ-MED-9537a89a,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.68324197,0.3987458,4,,14/09/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9537a89a-3,EDJ-MED-9537a89a,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.645137523,0.40205655,4,,14/09/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-35705829-1,MAT-UNK-35705829,NC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.364733633,0.23577783,2,,14/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-f490e871-1,MAT-UNK-f490e871,CNC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.431212306,0.24708565,2,,15/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-UNK-04ae9652-1,MAT-UNK-04ae9652,CNC1(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CSC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.512201416,0.28003865,2,,15/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-66f7239c-1,CLI-TLC-66f7239c,CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Oc1cccc(Cl)c1Cl,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"ZINC8328404, has 3 vendors. The database used for screening was emolecules, but searching their website produced no hits",,,,,,,,,,FALSE,FALSE,2.864178714,0,0,,15/09/2021,,,-1,8,FALSE,1878,1,122,18,18,DOCKING,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-8ef8ff7b-1,CLI-TLC-8ef8ff7b,O=C1C[C@]2(CCCN(C(=O)Nc3cccc4ccccc34)C2)CN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,maybe toxic according to http://biosig. unimelb. edu. au/pkcsm/prediction,,,,,,,,,,FALSE,FALSE,3.305852133,0.12405591,0,,15/09/2021,,,-1,8,FALSE,1878,1,73,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-TLC-812e7fb0-1,CLI-TLC-812e7fb0,C/C(F)=C/[C@@H]1/C=C(/c2cccc3c2O[C@@H](C)[C@@H]3C)NCc2ccccc2C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,herg and livertox may be issues,,,,,,,,,,FALSE,FALSE,4.228160675,0.9198548,,,15/09/2021,,,-1,8,FALSE,1878,1,34,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d62a9a75-1,PET-UNK-d62a9a75,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.320169851,0.415356,3,,15/09/2021,,,-1,8,FALSE,1878,4,352,48,48,MANUAL_POSSIBLY,19.2480524,16.283787,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d62a9a75-2,PET-UNK-d62a9a75,O=C(Nc1cncc2ccccc12)[C@@H]1CN(Cc2ncno2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323779082,0.41553923,3,,15/09/2021,,,-1,8,FALSE,1878,4,352,48,48,MANUAL_POSSIBLY,19.2480524,16.283787,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d62a9a75-3,PET-UNK-d62a9a75,O=C(Nc1cncc2ccccc12)C1CN(Cc2ncon2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.320169851,0.415356,3,,15/09/2021,,,-1,8,FALSE,1878,4,352,48,48,MANUAL_POSSIBLY,19.2480524,16.283787,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-d62a9a75-4,PET-UNK-d62a9a75,O=C(Nc1cncc2ccccc12)C1CN(Cc2ncno2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P0601 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.323779082,0.41553923,3,,15/09/2021,,,-1,8,FALSE,1878,4,352,48,48,MANUAL_POSSIBLY,19.2480524,16.283787,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-1,EDJ-MED-ede277f6,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.439580358,0.25914168,2,,15/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-2,EDJ-MED-ede277f6,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.51680273,0.43988836,4,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-3,EDJ-MED-ede277f6,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.511886431,0.2973899,2,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-4,EDJ-MED-ede277f6,N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.232534298,0.25951707,2,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-5,EDJ-MED-ede277f6,N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.308018659,0.33662495,2,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-6,EDJ-MED-ede277f6,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC#N)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.318054182,0.38554582,4,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-7,EDJ-MED-ede277f6,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1)NC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.096262277,0.25552332,2,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-8,EDJ-MED-ede277f6,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.191515878,0.38459253,4,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-9,EDJ-MED-ede277f6,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1)NC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.171746639,0.29235613,2,,16/09/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-10,EDJ-MED-ede277f6,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CS(=O)(=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.682779062,0.25645345,2,,16/09/2021,30/09/2021,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-11,EDJ-MED-ede277f6,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CS(=O)(=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.957,6.019088062,,,,,,,,FALSE,FALSE,3.752163677,0.29297823,2,17/09/2021,17/09/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede277f6-12,EDJ-MED-ede277f6,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)C2)CS(=O)(=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.115,6.93930216,,,,,,,,FALSE,FALSE,3.750023465,0.38559335,4,17/09/2021,17/09/2021,30/09/2021,03/11/2021,8,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0186a59b-1,EDJ-MED-0186a59b,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.098175113,0.2568152,2,,17/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0186a59b-2,EDJ-MED-0186a59b,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.086459638,0.25604662,2,,17/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0186a59b-3,EDJ-MED-0186a59b,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.187289936,0.3848622,4,,17/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0186a59b-4,EDJ-MED-0186a59b,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.178987782,0.30147853,2,,17/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0186a59b-6,EDJ-MED-0186a59b,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.13479192,0.3528196,3,,17/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0186a59b-8,EDJ-MED-0186a59b,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0917,7.037630664,,,,,,,Ugi,FALSE,FALSE,3.225192981,0.3856451,3,17/09/2021,17/09/2021,20/09/2021,12/10/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-1,EDJ-MED-c3ea9889,CCc1ccc2c(NC(=O)C3(C)CN(CC(=O)NC)S(=O)(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.618196766,0.40388077,4,,17/09/2021,,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-2,EDJ-MED-c3ea9889,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.393,6.40560745,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.609972857,0.3642426,3,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-3,EDJ-MED-c3ea9889,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.16,6.795880017,,,,,,,,FALSE,FALSE,3.681559238,0.48876518,5,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-4,EDJ-MED-c3ea9889,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,1.16,5.935542011,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.696400245,0.3963341,3,17/09/2021,17/09/2021,30/09/2021,28/10/2021,8,8,FALSE,1878,9,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-5,EDJ-MED-c3ea9889,CS(=O)(=O)c1ccc2c(NC(=O)C34CC(C3)Oc3ccc(Cl)cc34)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,22.9,4.640164518,,,,,,,,FALSE,FALSE,3.572921702,0.27183864,3,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-6,EDJ-MED-c3ea9889,O=C(Nc1cncc2cc(F)ccc12)C12CC(C1)Oc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,76.6,4.11577123,,P2243,P2243,,Isoquinoline,,,FALSE,FALSE,3.512479917,0.090681575,1,17/09/2021,17/09/2021,20/09/2021,07/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-7,EDJ-MED-c3ea9889,O=C(Nc1cncc2cc(Cl)ccc12)C12CC(C1)Oc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.499022952,0.090427235,1,17/09/2021,17/09/2021,20/09/2021,12/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c3ea9889-8,EDJ-MED-c3ea9889,O=C(Nc1cncc2cccc(Cl)c12)C12CC(C1)Oc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,75.1,4.124360063,,,,,,,,FALSE,FALSE,3.605305281,0.16977045,1,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-3bfd841e-1,EDJ-MED-3bfd841e,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.248,6.605548319,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.620915883,0.36384153,3,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e78d5f1a-1,EDJ-MED-e78d5f1a,Clc1ccc2c(c1)C1(CCO2)CCN(c2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,99.5,4.002176919,,,,,,,,FALSE,FALSE,3.58237632,0.35244688,2,17/09/2021,17/09/2021,20/09/2021,29/09/2021,8,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-1,EDJ-MED-e69ed63d,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.81,6.091514981,,P2273,P2273,,Isoquinoline,,Ugi,FALSE,FALSE,3.150058832,0.37126008,3,17/09/2021,17/09/2021,20/09/2021,12/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-2,EDJ-MED-e69ed63d,CC(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.332,6.478861916,,,,,,,Ugi,FALSE,FALSE,3.244345495,0.47890678,5,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-3,EDJ-MED-e69ed63d,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.556,6.254925208,,,,,,,Ugi,FALSE,FALSE,3.145043372,0.3718425,3,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-4,EDJ-MED-e69ed63d,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.214,6.669586227,,,,,,,Ugi,FALSE,FALSE,3.239691565,0.43959162,5,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-6,EDJ-MED-e69ed63d,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1COC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.01,5.995678626,,,,,,,Ugi,FALSE,FALSE,3.296239933,0.37516636,3,17/09/2021,17/09/2021,20/09/2021,07/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-7,EDJ-MED-e69ed63d,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.161,6.793174124,,,,,,,Ugi,FALSE,FALSE,3.130035583,0.3731558,3,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-8,EDJ-MED-e69ed63d,CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.101,6.995678626,,,,,,,Ugi,FALSE,FALSE,3.222857578,0.44131625,5,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-9,EDJ-MED-e69ed63d,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NC1CCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.34,6.468521083,,,,,,,Ugi,FALSE,FALSE,3.162245221,0.3724275,3,17/09/2021,17/09/2021,20/09/2021,12/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-10,EDJ-MED-e69ed63d,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NC4CCC4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.252,6.598599459,,,,,,,Ugi,FALSE,FALSE,3.258497327,0.4818364,5,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-11,EDJ-MED-e69ed63d,CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.01,5.995678626,,,,,,,Ugi,FALSE,FALSE,3.213136373,0.3493478,3,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-13,EDJ-MED-e69ed63d,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.32,6.494850022,,P2242,P2242,,Isoquinoline,,Ugi,FALSE,FALSE,3.122000692,0.37236592,3,17/09/2021,17/09/2021,20/09/2021,07/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-14,EDJ-MED-e69ed63d,CCCNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.168,6.774690718,,,,,,,Ugi,FALSE,FALSE,3.218261873,0.4813704,5,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-15,EDJ-MED-e69ed63d,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC1CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.216,6.665546249,,,,,,,Ugi,FALSE,FALSE,3.183023106,0.37236473,3,17/09/2021,17/09/2021,20/09/2021,12/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-16,EDJ-MED-e69ed63d,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC4CC4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.176,6.754487332,,,,,,,Ugi,FALSE,FALSE,3.277863122,0.44540814,5,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-17,EDJ-MED-e69ed63d,O=C(CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O)NCC(F)(F)F,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.879,6.056011125,,,,,,,Ugi,FALSE,FALSE,3.278961622,0.37809673,3,17/09/2021,17/09/2021,20/09/2021,07/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-e69ed63d-18,EDJ-MED-e69ed63d,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC(=O)NCC(F)(F)F)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.287,6.542118103,,,,,,,,FALSE,FALSE,3.370084452,0.48471677,5,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c5ca5386-1,EDJ-MED-c5ca5386,O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(Cl)c12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.718,6.143875556,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.308537169,0.18695492,2,17/09/2021,17/09/2021,20/09/2021,20/10/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c5ca5386-2,EDJ-MED-c5ca5386,CS(=O)(=O)c1cc(Cl)c2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.415589105,0.6458102,,,17/09/2021,20/09/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-968bafd9-1,EDJ-MED-968bafd9,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.211,6.675717545,,P2295,P2295,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.550337929,0.37187982,3,17/09/2021,17/09/2021,20/09/2021,12/10/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-968bafd9-2,EDJ-MED-968bafd9,COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.773,6.111820506,,,,,,,,FALSE,FALSE,3.717400576,0.43177032,5,17/09/2021,17/09/2021,20/09/2021,03/11/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-82bd779b-1,EDJ-MED-82bd779b,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C)(C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.651108779,0.34248593,3,,17/09/2021,20/09/2021,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-1b46f08e-1,EDJ-MED-1b46f08e,COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C)ccc23)CCOc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.458,6.339134522,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.410632661,0.44205886,3,17/09/2021,17/09/2021,20/09/2021,28/10/2021,8,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c40d95bc-1,EDJ-MED-c40d95bc,O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1)OCc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.961908084,0.2337226,2,,20/09/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-97ec4bd1-1,MAT-POS-97ec4bd1,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(C)(C)O)cc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.77,5.752026734,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.708099563,0.37071148,3,23/09/2021,23/09/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-97ec4bd1-2,MAT-POS-97ec4bd1,CC(C)(O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.14,5.943095149,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.739079654,0.38225874,3,23/09/2021,23/09/2021,30/09/2021,03/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-97ec4bd1-3,MAT-POS-97ec4bd1,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.564,6.248720896,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.289567862,0.35375425,4,23/09/2021,23/09/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-97ec4bd1-4,MAT-POS-97ec4bd1,CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.384,6.415668776,,,,,,,Ugi,FALSE,FALSE,3.334932445,0.48223048,4,23/09/2021,23/09/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8f269638-1,PET-UNK-8f269638,O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for ALP-POS-c56c1477-3 and EDJ-MED-968bafd9-1 [5] Binding modes predicted for Design 1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.561251976,0.7056257,,,23/09/2021,,,-1,8,FALSE,1878,2,430,57,57,MANUAL_POSSIBLY,22.45351648,16.80020549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-8f269638-2,PET-UNK-8f269638,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(Cl)CC2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for ALP-POS-c56c1477-3 and EDJ-MED-968bafd9-1 [5] Binding modes predicted for Design 1,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.561251976,0.7056257,,,24/09/2021,,,-1,8,FALSE,1878,2,430,57,57,MANUAL_POSSIBLY,22.45351648,16.80020549,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7955f415-1,PET-UNK-7955f415,CNC(=O)CN1C[C@@](COC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for ALP-POS-e266d783-1 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,Ugi,FALSE,FALSE,3.441176871,0.6339963,,,24/09/2021,,,-1,8,FALSE,1878,4,403,54,54,MANUAL_POSSIBLY,21.40046776,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7955f415-2,PET-UNK-7955f415,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for ALP-POS-e266d783-1 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,Ugi,FALSE,FALSE,3.517049429,0.86719257,,,25/09/2021,,,-1,8,FALSE,1878,4,403,54,54,MANUAL_POSSIBLY,21.40046776,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7955f415-3,PET-UNK-7955f415,CNC(=O)CN1CC(COC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for ALP-POS-e266d783-1 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,Ugi,FALSE,FALSE,3.441176871,0.6339963,,,25/09/2021,,,-1,8,FALSE,1878,4,403,54,54,MANUAL_POSSIBLY,21.40046776,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7955f415-4,PET-UNK-7955f415,C#CC1(C(=O)Nc2cncc3ccccc23)CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for ALP-POS-e266d783-1 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,Ugi,FALSE,FALSE,3.517049429,0.86719257,,,26/09/2021,,,-1,8,FALSE,1878,4,403,54,54,MANUAL_POSSIBLY,21.40046776,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe71d26d-1,PET-UNK-fe71d26d,COC[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3] Binding mode predicted for ALP-POS-c56c1477-3 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.909290755,0.7423127,,,26/09/2021,,,-1,8,FALSE,1878,4,409,56,56,MANUAL_POSSIBLY,21.74883749,16.69640569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe71d26d-2,PET-UNK-fe71d26d,C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3] Binding mode predicted for ALP-POS-c56c1477-3 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.983836488,0.79407233,,,27/09/2021,,,-1,8,FALSE,1878,4,409,56,56,MANUAL_POSSIBLY,21.74883749,16.69640569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe71d26d-3,PET-UNK-fe71d26d,COCC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3] Binding mode predicted for ALP-POS-c56c1477-3 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.909290755,0.7423127,,,27/09/2021,,,-1,8,FALSE,1878,4,409,56,56,MANUAL_POSSIBLY,21.74883749,16.69640569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-fe71d26d-4,PET-UNK-fe71d26d,C#CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3] Binding mode predicted for ALP-POS-c56c1477-3 [4-5] Binding modes predicted for Designs 1 -2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.983836488,0.7941252,,,28/09/2021,,,-1,8,FALSE,1878,4,409,56,56,MANUAL_POSSIBLY,21.74883749,16.69640569,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-1,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NCC#N)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.786616701,0.486507,5,,28/09/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-2,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.468,6.329754147,,,,,,,,FALSE,FALSE,3.667378683,0.49072742,5,29/09/2021,29/09/2021,30/09/2021,17/11/2021,8,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-3,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.797100413,0.49477306,5,,29/09/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-4,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.782629453,0.48492512,5,,29/09/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-5,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NCC#N)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.725552899,0.3701861,3,,29/09/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-6,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.597710076,0.36572695,3,,29/09/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-7,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.732852796,0.41615197,3,,29/09/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dac03e7f-8,EDJ-MED-dac03e7f,CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.71422492,0.36756632,3,,29/09/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-83f73d0a-1,MAT-POS-83f73d0a,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(C)(C)O)cc34)C2)CS(=O)(=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,2.36,5.627087997,,,,,,,,FALSE,FALSE,3.838792986,0.35500038,3,30/09/2021,30/09/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-83f73d0a-2,MAT-POS-83f73d0a,CN(C)CCOc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C)CS(=O)(=O)C4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.125,6.903089987,,,,,,,,FALSE,FALSE,3.768855977,0.25474423,2,30/09/2021,30/09/2021,05/10/2021,10/11/2021,8,8,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-83f73d0a-3,MAT-POS-83f73d0a,CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.436904698,0.29653358,2,,30/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-83f73d0a-4,MAT-POS-83f73d0a,CCN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.464330386,0.2914671,2,,30/09/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-1,MAT-POS-c88128cb,CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.22,5.913640169,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.458377711,0.3526493,3,01/10/2021,01/10/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-2,MAT-POS-c88128cb,CC(C)(O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4CS(=O)(=O)C4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.680886671,0.363336,3,,01/10/2021,,,-1,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-3,MAT-POS-c88128cb,COCCN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.467519772,0.31514543,3,,01/10/2021,18/10/2021,,-1,8,FALSE,1878,18,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-4,MAT-POS-c88128cb,CC(C)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.153,6.815308569,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.497691211,0.31549996,3,01/10/2021,01/10/2021,30/09/2021,23/11/2021,8,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-5,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.634,6.197910742,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.503470435,0.3649987,3,01/10/2021,01/10/2021,18/10/2021,17/11/2021,8,8,FALSE,1878,18,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-6,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3ccccc23)CN(CCC#N)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.58189696,0.371909,3,,01/10/2021,,,-1,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-7,MAT-POS-c88128cb,CC(C)(C#N)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.719544624,0.366968,3,,01/10/2021,,,-1,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-8,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3ccccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.648261736,0.36387134,3,,01/10/2021,18/10/2021,,-1,8,FALSE,1878,18,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-9,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CCOCC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.589163941,0.36599633,3,,01/10/2021,,,-1,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-10,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CCS(=O)(=O)CC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.713452717,0.3635703,3,,01/10/2021,,,-1,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-11,MAT-POS-c88128cb,CC(C)(O)c1ccc2cncc(NC(=O)C3(C)CNS(=O)(=O)c4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.719072838,0.40986514,3,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-12,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3ccc(F)cc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.441,6.355561411,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.560758545,0.29642147,2,01/10/2021,01/10/2021,30/09/2021,28/10/2021,8,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-13,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.564433101,0.29603687,2,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-14,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.172,6.764471553,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.608372023,0.40196148,4,01/10/2021,01/10/2021,30/09/2021,28/10/2021,8,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c88128cb-15,MAT-POS-c88128cb,CC1(C(=O)Nc2cncc3cccc(Cl)c23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,1.87,5.728158393,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.65249819,0.33599976,2,01/10/2021,01/10/2021,30/09/2021,17/11/2021,8,8,FALSE,1878,18,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-1,EDG-MED-b8f93667,COCCN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.573849256,0.31462657,3,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-2,EDG-MED-b8f93667,COCCN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.634290211,0.42053723,5,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-3,EDG-MED-b8f93667,CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.549450492,0.29653978,2,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-4,EDG-MED-b8f93667,CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.523,6.281498311,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.598856325,0.42705375,4,01/10/2021,01/10/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-5,EDG-MED-b8f93667,CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.608992039,0.36472714,3,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-6,EDG-MED-b8f93667,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.615,6.211124884,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.666870499,0.4819299,5,01/10/2021,01/10/2021,30/09/2021,17/11/2021,8,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-7,EDG-MED-b8f93667,CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.749108163,0.36398074,3,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b8f93667-8,EDG-MED-b8f93667,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.801037803,0.4456266,5,,01/10/2021,30/09/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ee636701-1,EDG-MED-ee636701,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1C,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.05,7.301029996,,P2468,P2468,,Isoquinoline,,Ugi,FALSE,FALSE,3.569720415,0.4279629,4,02/10/2021,02/10/2021,30/09/2021,10/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ee636701-2,EDG-MED-ee636701,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1C,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.485024188,0.35330465,3,,02/10/2021,30/09/2021,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ee636701-3,EDG-MED-ee636701,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(Cl)ccc23)C1C,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.473835252,0.35338327,3,,02/10/2021,30/09/2021,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-ee636701-4,EDG-MED-ee636701,CC1C(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C(=O)N1CC(=O)NC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.628666412,0.35408625,2,,02/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-06d7cc04-1,JOH-UNI-06d7cc04,CNC(=O)CN1CC(F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.444757985,0.7927312,,,02/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-06346b80-1,JOH-UNI-06346b80,CC(C)NC(=O)CN1CC(F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.436040301,0.7718946,,,02/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-1,SHA-THE-408e7524,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.449365935,0,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-2,SHA-THE-408e7524,CC(O)COCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(COCC(C)O)OC(OC7C(CO)OC(OC8C(COCC(C)O)OC(OC1CC2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(OCC(C)O)C3O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,8.446690587,1,,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-3,SHA-THE-408e7524,C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.688184411,0,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-4,SHA-THE-408e7524,C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,6.50224371,0.33322045,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-5,SHA-THE-408e7524,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.688749151,0.26390573,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-6,SHA-THE-408e7524,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.219598788,0,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-7,SHA-THE-408e7524,CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.7703124,0,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-8,SHA-THE-408e7524,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.907018354,0,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-9,SHA-THE-408e7524,Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.94413039,0,0,,02/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-10,SHA-THE-408e7524,CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.305365891,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-11,SHA-THE-408e7524,CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.872248323,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-12,SHA-THE-408e7524,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.087982212,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-13,SHA-THE-408e7524,CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.16158563,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-14,SHA-THE-408e7524,NC(N)=NCCCC(NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)N1C[C@H](O)CC1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2CC1C(=O)N1C(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.442651578,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-15,SHA-THE-408e7524,CC(C)C1NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccc3ccccc3c2)CSSCC(C(=O)NC(C(N)=O)C(C)O)NC1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,6.104642691,0.23025851,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-16,SHA-THE-408e7524,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.903841175,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-17,SHA-THE-408e7524,NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.936324973,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-18,SHA-THE-408e7524,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.211761158,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-19,SHA-THE-408e7524,C[C@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.332462365,0.40149853,2,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-20,SHA-THE-408e7524,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.130470672,1,,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-21,SHA-THE-408e7524,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.195835647,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-22,SHA-THE-408e7524,CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.720759864,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SHA-THE-408e7524-23,SHA-THE-408e7524,CC(C)C(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.05479871,0,0,,03/10/2021,,,-1,8,FALSE,1878,23,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-806462de-1,MAT-POS-806462de,C[C@@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,2.53,5.596879479,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.451173972,0.29668993,2,04/10/2021,04/10/2021,30/09/2021,12/10/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-806462de-2,MAT-POS-806462de,C[C@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0968,7.014124643,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.451173972,0.29668993,2,04/10/2021,04/10/2021,30/09/2021,12/10/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b1ef7fe3-1,EDG-MED-b1ef7fe3,CNC(=O)CN1CC2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.143,6.844663963,,P2660,P2660,,Spirocycle,,Ugi,FALSE,FALSE,3.814412448,0.39740652,3,04/10/2021,04/10/2021,29/10/2021,13/12/2021,9,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b1ef7fe3-2,EDG-MED-b1ef7fe3,CNC(=O)CN1CC2(CCN(c3cncc4ccc(F)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,3.823137014,0.39980468,3,,04/10/2021,21/12/2021,,-1,8,FALSE,1878,5,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b1ef7fe3-3,EDG-MED-b1ef7fe3,CNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.426,6.370590401,,,,,,,Ugi,FALSE,FALSE,3.830861083,0.4023778,3,04/10/2021,04/10/2021,29/10/2021,13/12/2021,9,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b1ef7fe3-4,EDG-MED-b1ef7fe3,CNC(=O)CN1CC2(CCN(c3cncc4cc(Cl)ccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.820153391,0.40171388,3,,04/10/2021,29/10/2021,12/01/2022,9,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-1,MAT-POS-c7726e07,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.146238074,0.3523748,3,,04/10/2021,04/10/2021,,-1,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-2,MAT-POS-c7726e07,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.146238074,0.3523748,3,,04/10/2021,04/10/2021,,-1,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-3,MAT-POS-c7726e07,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0964,7.015922966,,,,,,,Ugi,FALSE,FALSE,3.142943645,0.35229668,3,04/10/2021,04/10/2021,04/10/2021,28/10/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-4,MAT-POS-c7726e07,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0946,7.024108864,,,,,,,Ugi,FALSE,FALSE,3.142943645,0.35229668,3,04/10/2021,04/10/2021,04/10/2021,28/10/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-5,MAT-POS-c7726e07,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,0.0764,7.116906641,,P2385,P2385,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.712112957,0.37798804,3,04/10/2021,04/10/2021,28/10/2021,28/10/2021,8,8,FALSE,1878,10,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-6,MAT-POS-c7726e07,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,11.9,4.924453039,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.712112957,0.3741863,3,04/10/2021,04/10/2021,28/10/2021,28/10/2021,8,8,FALSE,1878,10,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-7,MAT-POS-c7726e07,CS(=O)(=O)Nc1ccc2c(NC(=O)[C@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.742,6.129596095,,,,,,,,FALSE,FALSE,3.672605631,0.29144382,3,04/10/2021,04/10/2021,04/10/2021,10/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c7726e07-8,MAT-POS-c7726e07,CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.05,7.301029996,,,,,,,,FALSE,FALSE,3.672605631,0.29522514,3,04/10/2021,04/10/2021,04/10/2021,10/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-22373164-1,MAT-POS-22373164,CN(c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.232,6.634512015,,,,,,,,FALSE,FALSE,3.77179689,0.34369394,3,04/10/2021,04/10/2021,05/10/2021,03/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-22373164-2,MAT-POS-22373164,CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.05,7.301029996,,,,,,,,FALSE,FALSE,3.723503001,0.3434415,3,04/10/2021,04/10/2021,18/10/2021,17/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-22373164-3,MAT-POS-22373164,CC(C)S(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0898,7.046723663,,,,,,,,FALSE,FALSE,3.769845607,0.34269133,3,04/10/2021,04/10/2021,18/10/2021,10/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-22373164-4,MAT-POS-22373164,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(NS(=O)(=O)C5CC5)ccc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.05,7.301029996,,,,,,,,FALSE,FALSE,3.779519578,0.33049914,3,04/10/2021,04/10/2021,18/10/2021,10/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-78ab8081-2,MAT-POS-78ab8081,CN(C)CCOc1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.117,6.931814138,,,,,,,,FALSE,FALSE,3.665673784,0.25467214,2,04/10/2021,04/10/2021,05/10/2021,17/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-78ab8081-3,MAT-POS-78ab8081,CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C)CS(=O)(=O)C4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.11,6.958607315,,,,,,,,FALSE,FALSE,3.719638299,0.33152184,3,04/10/2021,04/10/2021,05/10/2021,10/11/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-78ab8081-5,MAT-POS-78ab8081,CN(C)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C)CS(=O)(=O)C4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.76282528,0.36894616,3,,04/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-78ab8081-6,MAT-POS-78ab8081,CN(C)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.661057719,0.36425,3,,05/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-1,MAT-POS-b4d6b7fc,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0728,7.137868621,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.222058738,0.29110056,3,06/10/2021,06/10/2021,05/10/2021,10/11/2021,8,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-2,MAT-POS-b4d6b7fc,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0442,7.354577731,,,,,,,Ugi,FALSE,FALSE,3.269247903,0.42374605,4,06/10/2021,06/10/2021,05/10/2021,03/11/2021,8,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-3,MAT-POS-b4d6b7fc,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(N(C)S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.333986523,0.34691116,3,,06/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-4,MAT-POS-b4d6b7fc,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(N(C)S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.379447593,0.43804064,4,,06/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-5,MAT-POS-b4d6b7fc,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(F)cc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.267,6.573488739,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.812680987,0.42647815,3,06/10/2021,06/10/2021,05/10/2021,10/11/2021,8,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-6,MAT-POS-b4d6b7fc,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cccc(Cl)c34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.873987495,0.3837212,3,,06/10/2021,05/10/2021,18/01/2022,9,8,FALSE,1878,12,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-7,MAT-POS-b4d6b7fc,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cc(NS(C)(=O)=O)ccc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.922128369,0.44397867,4,,06/10/2021,05/10/2021,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-8,MAT-POS-b4d6b7fc,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.259,6.586700236,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.651493556,0.33563596,2,06/10/2021,06/10/2021,05/10/2021,17/11/2021,8,8,FALSE,1878,12,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-b4d6b7fc-9,MAT-POS-b4d6b7fc,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.137,6.863279433,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.576170479,0.2570948,2,06/10/2021,06/10/2021,05/10/2021,10/11/2021,8,8,FALSE,1878,12,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-1,BEN-DND-fa51d92c,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)Cc4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.623703734,0.41043702,3,,06/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-2,BEN-DND-fa51d92c,CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.644246252,0.3902009,2,,06/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-3,BEN-DND-fa51d92c,CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.746354704,0.42418316,3,,06/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-4,BEN-DND-fa51d92c,CNC(=O)[C@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.571170966,0.3557411,2,,06/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-5,BEN-DND-fa51d92c,CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.653190652,0.44275224,4,,06/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-6,BEN-DND-fa51d92c,CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.857148595,0.45428726,5,,07/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-7,BEN-DND-fa51d92c,CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.78124173,0.38647264,3,,07/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-8,BEN-DND-fa51d92c,CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.857564807,0.39075363,2,,07/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-9,BEN-DND-fa51d92c,CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.954154463,0.41972277,4,,07/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-10,BEN-DND-fa51d92c,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.825815809,0.40902677,2,,07/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-11,BEN-DND-fa51d92c,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)Cc4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.562761964,0.37367702,3,,07/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-12,BEN-DND-fa51d92c,CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.693188984,0.38711798,4,,08/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-13,BEN-DND-fa51d92c,CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.594140886,0.42717695,5,,08/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-14,BEN-DND-fa51d92c,CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.514672993,0.3358305,2,,08/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-15,BEN-DND-fa51d92c,CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.592730686,0.35815004,3,,08/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-16,BEN-DND-fa51d92c,CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.594675787,0.3625417,2,,08/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-17,BEN-DND-fa51d92c,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)Cc4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.570265313,0.38586003,3,,08/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-18,BEN-DND-fa51d92c,CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.69775285,0.4332047,3,,09/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-19,BEN-DND-fa51d92c,CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.600746982,0.43756217,4,,09/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-20,BEN-DND-fa51d92c,CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.51835271,0.3289486,2,,09/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-21,BEN-DND-fa51d92c,CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.406075091,0.3270382,2,,09/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-22,BEN-DND-fa51d92c,CNC(=O)[C@H]([C@H](C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.671007223,0.3546992,1,,09/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-23,BEN-DND-fa51d92c,CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.401375198,0.29335088,2,,09/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-fa51d92c-24,BEN-DND-fa51d92c,CNC(=O)C1(N2Cc3ccccc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.297718249,0.36408767,3,,10/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-1,BEN-DND-f6031113,CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.766007255,0.5083165,4,,10/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-2,BEN-DND-f6031113,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)C(=O)c4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.645835398,0.43643948,4,,10/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-3,BEN-DND-f6031113,CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.662519176,0.44435886,3,,10/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-4,BEN-DND-f6031113,CNC(=O)[C@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.590966291,0.41143915,3,,10/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-5,BEN-DND-f6031113,CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.674652214,0.4731167,5,,10/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-6,BEN-DND-f6031113,CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.849812202,0.5026809,4,,11/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-7,BEN-DND-f6031113,CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.769879796,0.3885803,2,,11/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-8,BEN-DND-f6031113,CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.844543676,0.44262585,3,,11/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-9,BEN-DND-f6031113,CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.944858356,0.46964926,3,,11/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-10,BEN-DND-f6031113,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)C(=O)c4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.819499251,0.41558614,3,,11/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-11,BEN-DND-f6031113,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)C(=O)c4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.597929364,0.3750961,3,,11/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-12,BEN-DND-f6031113,CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.725702097,0.40862998,4,,12/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-13,BEN-DND-f6031113,CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.628696228,0.44629616,5,,12/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-14,BEN-DND-f6031113,CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.548475787,0.35665658,3,,12/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-15,BEN-DND-f6031113,CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.624798864,0.39419085,3,,12/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-16,BEN-DND-f6031113,CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.59018285,0.43886325,3,,12/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-17,BEN-DND-f6031113,CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)C(=O)c4ccccc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.571647924,0.45446312,4,,12/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-18,BEN-DND-f6031113,CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.696250875,0.4611557,4,,13/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-19,BEN-DND-f6031113,CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.601204721,0.47533846,5,,13/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-20,BEN-DND-f6031113,CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.51551897,0.4046887,3,,13/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-21,BEN-DND-f6031113,CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.40406348,0.40447056,3,,13/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-22,BEN-DND-f6031113,CNC(=O)[C@H]([C@H](C)O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.6602325,0.3557249,1,,13/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-23,BEN-DND-f6031113,CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.436882784,0.29435244,2,,13/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BEN-DND-f6031113-24,BEN-DND-f6031113,CNC(=O)C1(N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3ccccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.273200306,0.36409324,3,,14/10/2021,,,-1,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-482af05e-1,MIC-UNK-482af05e,O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.144552608,0.23457208,2,,14/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-482af05e-2,MIC-UNK-482af05e,O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.115917346,0.23183933,2,,14/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-482af05e-3,MIC-UNK-482af05e,O=C(Nc1cncc2ccccc12)C1CN(CCC(F)F)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.188411312,0.4134694,3,,14/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-482af05e-4,MIC-UNK-482af05e,O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.149234972,0.41308847,3,,14/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-e300b289-1,EDG-MED-e300b289,O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCCO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.162236424,0.38923377,3,,14/10/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-e300b289-2,EDG-MED-e300b289,CC(C)(O)CNC(=O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.299759402,0.38755515,3,,15/10/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-e300b289-3,EDG-MED-e300b289,O=C(CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O)NCC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.319442309,0.37448552,3,,15/10/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-1,EDJ-MED-41558c53,CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.432229323,0.33042485,3,,15/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-3,EDJ-MED-41558c53,CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.456514852,0.3649935,3,,15/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-5,EDJ-MED-41558c53,Cc1nc(CN2CC(C(=O)Nc3cncc4cc(Cl)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.536374722,0.36857313,3,,15/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-6,EDJ-MED-41558c53,Cc1nc(CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.226,6.645891561,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.613767263,0.43785816,5,16/10/2021,16/10/2021,18/10/2021,10/11/2021,8,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-7,EDJ-MED-41558c53,CS(=O)(=O)NCCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.237343782,0.37163806,3,,16/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-8,EDJ-MED-41558c53,CS(=O)(=O)NCCN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.335517523,0.49033093,5,,16/10/2021,18/10/2021,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-9,EDJ-MED-41558c53,O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CCO)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.103561238,0.37773332,3,,16/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-10,EDJ-MED-41558c53,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CCO)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.200199126,0.48140734,5,,16/10/2021,18/10/2021,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-11,EDJ-MED-41558c53,CC(C)(O)CN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.263108385,0.36712915,3,,16/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-12,EDJ-MED-41558c53,CC(C)(O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.353553146,0.43769193,5,,16/10/2021,18/10/2021,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-13,EDJ-MED-41558c53,O=C(Nc1cncc2cc(Cl)ccc12)C1CN(CC2(O)CC2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.303824812,0.39139792,3,,16/10/2021,,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-41558c53-14,EDJ-MED-41558c53,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC4(O)CC4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.39127598,0.467712,5,,16/10/2021,18/10/2021,,-1,8,FALSE,1878,12,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-4483ae88-1,ALP-POS-4483ae88,O=C1N(c2cncc3ccccc23)CCC12CNS(=O)(=O)c1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.940364071,0.32545528,3,,16/10/2021,18/10/2021,,-1,8,FALSE,1878,5,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-4483ae88-2,ALP-POS-4483ae88,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.989164309,0.3499809,3,,16/10/2021,18/10/2021,12/01/2022,9,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-4483ae88-3,ALP-POS-4483ae88,CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.448,6.348721986,,,,,,,Ugi,FALSE,FALSE,3.258919185,0.35280582,3,16/10/2021,16/10/2021,18/10/2021,10/11/2021,8,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-4483ae88-4,ALP-POS-4483ae88,O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.452,6.344861565,,P2415,P2415,,Isoquinoline,,3-aminopyridine-like,FALSE,FALSE,3.503903662,0.2874337,2,16/10/2021,16/10/2021,18/10/2021,03/11/2021,8,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-edefcc0e-1,LUO-POS-edefcc0e,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.939,6.027334408,,,,,,,Ugi,FALSE,FALSE,3.13479192,0.3528196,3,18/10/2021,18/10/2021,18/10/2021,10/11/2021,8,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-74179f4f-1,LUO-POS-74179f4f,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.149,6.826813732,,,,,,,Ugi,FALSE,FALSE,3.13479192,0.3528196,3,18/10/2021,18/10/2021,18/10/2021,10/11/2021,8,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-c9faae85-1,LUO-POS-c9faae85,COCCN1CC(C)(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.562660319,0.31503046,3,,18/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-ba0d8665-1,LUO-POS-ba0d8665,O=C(Nc1cncc2ccccc12)C1NS(=O)(=O)Nc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.350400336,0.34486184,3,,18/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-433ce175-1,LUO-POS-433ce175,CC1(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2CNS1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.489775591,0.7539912,,,18/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-5fe48310-1,ALP-POS-5fe48310,CC1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,99.5,4.002176919,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.708277008,0.30059657,2,19/10/2021,19/10/2021,07/11/2021,03/11/2021,8,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b904ca85-1,MIC-UNK-b904ca85,CC1(C)CCCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.26955938,0.34851074,3,,19/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b904ca85-2,MIC-UNK-b904ca85,CC1(C)CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.282405011,0.32383355,3,,19/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b904ca85-3,MIC-UNK-b904ca85,CC1(C)OCCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.42137123,0.34841186,3,,19/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-b904ca85-4,MIC-UNK-b904ca85,CC1(C)OCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415876084,0.33150283,3,,19/10/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YEA-NON-83b188bc-1,YEA-NON-83b188bc,O1OOOOOOO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,oxygen = breathing stops COVID,,,,,,,,,,FALSE,FALSE,5.424334232,1,,,19/10/2021,,,-1,8,FALSE,1878,1,33,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-0ffe3317-1,VLA-UNK-0ffe3317,O=C(Nc1onc2ccccc12)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.980189113,0.15842512,1,,19/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-0ffe3317-2,VLA-UNK-0ffe3317,O=C(NCn1ccccc1=O)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.963178076,0.31238267,3,,19/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-0ffe3317-3,VLA-UNK-0ffe3317,O=c1ccccn1Cc1nnnn1C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.080968842,0.26420712,1,,19/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-0ffe3317-4,VLA-UNK-0ffe3317,O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.226837315,0.17992176,1,,20/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-0ffe3317-5,VLA-UNK-0ffe3317,O=c1ccccn1Cc1snnc1C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.344441369,0.3491305,3,,20/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-0ffe3317-6,VLA-UNK-0ffe3317,O=c1ccccn1Cc1snnc1Cc1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.561019913,0.18884021,2,,20/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-0ffe3317-7,VLA-UNK-0ffe3317,O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.901894279,0.15826525,1,,20/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dd1fff26-1,MAT-POS-dd1fff26,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.364340198,0.23371159,2,,20/10/2021,,20/10/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-dd1fff26-2,MAT-POS-dd1fff26,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.364340198,0.23371159,2,,20/10/2021,,20/10/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-1,EDJ-MED-9f4ac58c,N#CC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(Cl)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.315823101,0.41303995,3,,20/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-2,EDJ-MED-9f4ac58c,N#CC1(CS(=O)(=O)N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.232025856,0.41107377,3,,20/10/2021,29/10/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-3,EDJ-MED-9f4ac58c,CS(=O)(=O)Nc1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.402981512,0.43947536,4,,21/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-4,EDJ-MED-9f4ac58c,CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.382053293,0.4790492,5,,21/10/2021,29/10/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-5,EDJ-MED-9f4ac58c,COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(Cl)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.285143788,0.44849783,5,,21/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-6,EDJ-MED-9f4ac58c,COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.200739032,0.44927907,5,,21/10/2021,29/10/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-7,EDJ-MED-9f4ac58c,COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(NS(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.375017183,0.7249498,,,21/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-9f4ac58c-8,EDJ-MED-9f4ac58c,COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.3533263,0.7423234,,,21/10/2021,29/10/2021,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FAY-UNK-1ba33a02-1,FAY-UNK-1ba33a02,C1CC23CC2CC2C4C5CC6C7C8CC9CC9(C1)C1C3C(C1C867)C254,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.051289778,1,,,21/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b053684-1,PET-UNK-9b053684,N#CN(C(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Non-covalent binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.967240488,0.41968602,3,,21/10/2021,,,-1,8,FALSE,1878,6,371,50,50,MANUAL_POSSIBLY,20.13708075,16.00014529,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b053684-2,PET-UNK-9b053684,COC1(CS(=O)(=O)N2C[C@@H](C(=O)N(C#N)c3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Non-covalent binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.935640796,0.40142557,3,,22/10/2021,,,-1,8,FALSE,1878,6,371,50,50,MANUAL_POSSIBLY,20.13708075,16.00014529,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b053684-3,PET-UNK-9b053684,N#CN(C(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Non-covalent binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.86966941,0.2922154,2,,22/10/2021,,,-1,8,FALSE,1878,6,371,50,50,MANUAL_POSSIBLY,20.13708075,16.00014529,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b053684-4,PET-UNK-9b053684,N#CN(C(=O)C1CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Non-covalent binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.967240488,0.40782118,3,,22/10/2021,,,-1,8,FALSE,1878,6,371,50,50,MANUAL_POSSIBLY,20.13708075,16.00014529,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b053684-5,PET-UNK-9b053684,COC1(CS(=O)(=O)N2CC(C(=O)N(C#N)c3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Non-covalent binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.935640796,0.40228608,3,,22/10/2021,,,-1,8,FALSE,1878,6,371,50,50,MANUAL_POSSIBLY,20.13708075,16.00014529,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-9b053684-6,PET-UNK-9b053684,N#CN(C(=O)C1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Non-covalent binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.86966941,0.2923174,2,,22/10/2021,,,-1,8,FALSE,1878,6,371,50,50,MANUAL_POSSIBLY,20.13708075,16.00014529,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-41e2080f-1,ALP-POS-41e2080f,O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.804046956,0.31479204,3,,22/10/2021,,,-1,8,FALSE,1878,3,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-395d3f9b-1,ALP-POS-395d3f9b,O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(C(F)(F)F)CC2)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.539811741,0.23468187,2,,22/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-81ae2990-1,MAT-POS-81ae2990,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.546022712,0.28968173,2,,22/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-81ae2990-2,MAT-POS-81ae2990,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.660175653,0.30935168,3,,22/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-81ae2990-3,MAT-POS-81ae2990,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.468243447,0.25470358,2,,23/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-81ae2990-4,MAT-POS-81ae2990,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.618230722,0.2900605,2,,23/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-81ae2990-5,MAT-POS-81ae2990,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.729200004,0.30438715,3,,23/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-81ae2990-6,MAT-POS-81ae2990,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.542907645,0.2555743,2,,23/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-81ae2990-8,MAT-POS-81ae2990,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.761777007,0.34627932,3,,23/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a334828f-1,MAT-POS-a334828f,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,3.4794356,0.44618052,3,,23/10/2021,,,-1,8,FALSE,1878,5,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a334828f-2,MAT-POS-a334828f,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,3.596870744,0.45698303,4,,23/10/2021,,,-1,8,FALSE,1878,5,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-a334828f-3,MAT-POS-a334828f,CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.399034563,0.4134641,3,,23/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-1,PET-UNK-3324058f,O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.432537723,0.38329825,3,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-2,PET-UNK-3324058f,O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.421713643,0.38109812,3,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-3,PET-UNK-3324058f,CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.504008742,0.4496827,5,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-4,PET-UNK-3324058f,CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.531516741,,,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-5,PET-UNK-3324058f,O=C(Nc1cncc2cc(F)ccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.432537723,,,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-6,PET-UNK-3324058f,O=C(Nc1cncc2cc(Cl)ccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.421713643,,,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-7,PET-UNK-3324058f,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.504008742,,,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-3324058f-8,PET-UNK-3324058f,CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(Cc4nnco4)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.531516741,,,,24/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-1,PET-UNK-c671f938,N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.243287505,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-2,PET-UNK-c671f938,N#CCN1C[C@@H](C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.231143415,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-3,PET-UNK-c671f938,CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.317746749,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-4,PET-UNK-c671f938,CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.347128732,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-5,PET-UNK-c671f938,N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.243287505,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-6,PET-UNK-c671f938,N#CCN1CC(C(=O)Nc2cncc3cc(Cl)ccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.231143415,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-7,PET-UNK-c671f938,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.317746749,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c671f938-8,PET-UNK-c671f938,CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(CC#N)C(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.347128732,,,,25/10/2021,,,-1,8,FALSE,1878,8,351,47,47,MANUAL_POSSIBLY,19.1060161,16.15697666,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f9b78f78-1,EDJ-MED-f9b78f78,CS(=O)(=O)c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.41657006,,,,25/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f9b78f78-2,EDJ-MED-f9b78f78,CN(c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.55214838,,,,26/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f9b78f78-3,EDJ-MED-f9b78f78,O=C(Nc1cncc2cccc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.450191988,,,,26/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f9b78f78-5,EDJ-MED-f9b78f78,O=C(Nc1cncc2cc(Cl)ccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.346706563,,,,26/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-f9b78f78-6,EDJ-MED-f9b78f78,O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.577610024,,,,26/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-94fddcec-1,EDJ-MED-94fddcec,CN(c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.415664638,,,,26/10/2021,29/10/2021,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-94fddcec-2,EDJ-MED-94fddcec,O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.423628367,,,,26/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-94fddcec-3,EDJ-MED-94fddcec,O=C(Nc1cncc2cccc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.292158183,,,,26/10/2021,29/10/2021,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-94fddcec-5,EDJ-MED-94fddcec,CS(=O)(=O)c1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.970149042,,,,26/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-94fddcec-6,EDJ-MED-94fddcec,CN(c1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1)S(C)(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.09794419,,,,27/10/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-94fddcec-7,EDJ-MED-94fddcec,CS(=O)(=O)Nc1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.991848692,,,,27/10/2021,21/12/2021,,-1,8,FALSE,1878,7,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WEN-TEX-cd7d53aa-1,WEN-TEX-cd7d53aa,NCCN(C(=O)C1CCOC2C=CC(Cl)=CC21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.147420861,,,,27/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WEN-TEX-0031cf67-1,WEN-TEX-0031cf67,O=CCCN(C(=O)C1CCOC2C=CC=CC21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.155812143,,,,27/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-777f5926-1,MAT-POS-777f5926,C[C@@H]1NC(=O)c2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.251629605,0.3312091,2,,27/10/2021,,28/10/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-777f5926-2,MAT-POS-777f5926,O=C(Nc1cncc2ccccc12)[C@@H]1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.48238569,0.2747101,2,,27/10/2021,,28/10/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-777f5926-3,MAT-POS-777f5926,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CNC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614583202,0.23490527,2,,27/10/2021,,28/10/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-777f5926-4,MAT-POS-777f5926,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CNC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.614583202,0.23490527,2,,27/10/2021,,28/10/2021,8,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-1,LUO-POS-868e8996,CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.0758,7.120330794,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.516407942,0,0,28/10/2021,28/10/2021,28/10/2021,17/11/2021,8,8,FALSE,1878,15,39,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-2,LUO-POS-868e8996,CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,16.1,4.793174124,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.516407942,0.3631812,3,28/10/2021,28/10/2021,28/10/2021,17/11/2021,8,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-3,LUO-POS-868e8996,CCNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.014473907,,,,28/10/2021,28/10/2021,,-1,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-4,LUO-POS-868e8996,CCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.014473907,,,,28/10/2021,28/10/2021,,-1,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-5,LUO-POS-868e8996,CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.29198078,,,,28/10/2021,28/10/2021,,-1,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-6,LUO-POS-868e8996,CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.29198078,,,,28/10/2021,28/10/2021,,-1,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-7,LUO-POS-868e8996,CNC(=O)CN1C[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.123,6.910094889,,,,,,,Ugi,FALSE,FALSE,3.760043217,0.4472999,5,28/10/2021,28/10/2021,28/10/2021,17/11/2021,8,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-8,LUO-POS-868e8996,CNC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,84.6,4.072629637,,,,,,,Ugi,FALSE,FALSE,3.760043217,0.4472778,5,28/10/2021,28/10/2021,28/10/2021,17/11/2021,8,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-9,LUO-POS-868e8996,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.0562,7.250263684,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.15023073,0.41153693,4,28/10/2021,28/10/2021,28/10/2021,23/11/2021,8,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-10,LUO-POS-868e8996,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,30.2,4.519993057,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.15023073,0.40648523,4,28/10/2021,28/10/2021,28/10/2021,23/11/2021,8,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-13,LUO-POS-868e8996,O=C(Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.077546905,,,,28/10/2021,28/10/2021,,-1,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-868e8996-14,LUO-POS-868e8996,O=C(Nc1cncc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.077546905,,,,28/10/2021,28/10/2021,,-1,8,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-1,MAT-POS-853c0ffa,CNC(=O)CN1CC2(CCN(c3cncc4cccc(Cl)c34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,1.67,5.777283529,,,,,,,Ugi,FALSE,FALSE,3.883125103,0.400011,4,29/10/2021,29/10/2021,29/10/2021,13/12/2021,9,8,FALSE,1878,22,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-5,MAT-POS-853c0ffa,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.263563556,0.41156822,3,,29/10/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,22,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-6,MAT-POS-853c0ffa,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,23.8,4.623423043,,,,,,,,FALSE,FALSE,4.367119741,0.45818016,4,29/10/2021,29/10/2021,07/11/2021,29/12/2021,9,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-7,MAT-POS-853c0ffa,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.232276732,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-8,MAT-POS-853c0ffa,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.336440428,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-9,MAT-POS-853c0ffa,CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,0.161,6.793174124,,P2649,P2649,,Spirocycle,,,FALSE,FALSE,4.284992229,0.43850416,4,29/10/2021,29/10/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,22,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-10,MAT-POS-853c0ffa,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.257514235,0.42988548,4,,29/10/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-11,MAT-POS-853c0ffa,CC(C)(O)c1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.358856072,,,,29/10/2021,07/11/2021,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-12,MAT-POS-853c0ffa,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(C)(C)O)cc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.329597097,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-13,MAT-POS-853c0ffa,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.828,6.081969663,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.208326998,0.39267752,3,29/10/2021,29/10/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-14,MAT-POS-853c0ffa,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.177040174,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-15,MAT-POS-853c0ffa,CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)cncc2c1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.275727867,0.4566075,5,,29/10/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-16,MAT-POS-853c0ffa,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.413,6.384049948,,,,,,,,FALSE,FALSE,4.246468892,0.45846632,5,29/10/2021,29/10/2021,12/11/2021,13/12/2021,9,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-17,MAT-POS-853c0ffa,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.166231979,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-18,MAT-POS-853c0ffa,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.273039713,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-19,MAT-POS-853c0ffa,CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.191110134,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-20,MAT-POS-853c0ffa,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(C)(C)O)cc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.265254636,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-21,MAT-POS-853c0ffa,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.109304506,,,,29/10/2021,,,-1,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-853c0ffa-22,MAT-POS-853c0ffa,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.179751339,0.45870677,5,,29/10/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,22,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64bf4c5d-2,NAU-LAT-64bf4c5d,O=C1CN(C(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.923488298,,,,29/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64bf4c5d-3,NAU-LAT-64bf4c5d,O=C1CC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.07531307,,,,29/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64bf4c5d-4,NAU-LAT-64bf4c5d,O=C1CC(C(=O)N2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.81681627,,,,29/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64bf4c5d-5,NAU-LAT-64bf4c5d,O=C1CN(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.887659621,,,,29/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-64bf4c5d-6,NAU-LAT-64bf4c5d,O=C1CN(C(=O)OC2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.027305106,,,,29/10/2021,,,-1,8,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-70ab3faf-1,EDJ-MED-70ab3faf,CC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.334594822,,,,29/10/2021,29/10/2021,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-70ab3faf-2,EDJ-MED-70ab3faf,CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.504136548,,,,30/10/2021,29/10/2021,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-70ab3faf-3,EDJ-MED-70ab3faf,CN(c1ccc2c(NC(=O)C3(C)CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.635382578,,,,30/10/2021,29/10/2021,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-211392e3-2,EDJ-MED-211392e3,COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.604501002,,,,30/10/2021,29/10/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-211392e3-3,EDJ-MED-211392e3,COC1(C(=O)Nc2cncc3cc(N(C)S(C)(=O)=O)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.730242972,,,,30/10/2021,,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c99b2211-1,EDJ-MED-c99b2211,CC1(NC(=O)CN2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.231489526,,,,30/10/2021,29/10/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-c99b2211-3,EDJ-MED-c99b2211,CC1(NC(=O)CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.423861102,,,,30/10/2021,29/10/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-1,NAU-LAT-28398581,O=C(CC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.092129186,,,,30/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-2,NAU-LAT-28398581,O=C(NC1CCOc2ccc(Cl)cc21)n1[nH]c(=O)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.025019487,,,,30/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-3,NAU-LAT-28398581,O=C1NC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.190647518,,,,30/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-4,NAU-LAT-28398581,O=C1CC(C(=O)NC2CNCc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.313820093,,,,30/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-5,NAU-LAT-28398581,CS(=O)(=O)N1Cc2ccc(Cl)cc2C(NC(=O)C2CC(=O)c3ccccc32)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.40076301,,,,30/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-6,NAU-LAT-28398581,O=C1CC(c2nnc(C3CCOc4ccc(Cl)cc43)o2)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.486002644,,,,30/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-7,NAU-LAT-28398581,O=C1CC(C(=O)CC2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.263135143,,,,30/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAU-LAT-28398581-8,NAU-LAT-28398581,O=C1CN(CC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.061936544,,,,31/10/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1abb40f2-1,PET-UNK-1abb40f2,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for ALP-POS-a577c8a2-1 and ALP-POS-a577c8a2-2 [5-6] Binding modes predicted for Designs 1 and 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555835835,,,,31/10/2021,,,-1,8,FALSE,1878,4,431,57,57,MANUAL_POSSIBLY,22.93978022,17.0171011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1abb40f2-2,PET-UNK-1abb40f2,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for ALP-POS-a577c8a2-1 and ALP-POS-a577c8a2-2 [5-6] Binding modes predicted for Designs 1 and 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.541626112,,,,31/10/2021,,,-1,8,FALSE,1878,4,431,57,57,MANUAL_POSSIBLY,22.93978022,17.0171011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1abb40f2-3,PET-UNK-1abb40f2,COC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for ALP-POS-a577c8a2-1 and ALP-POS-a577c8a2-2 [5-6] Binding modes predicted for Designs 1 and 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.555835835,,,,31/10/2021,,,-1,8,FALSE,1878,4,431,57,57,MANUAL_POSSIBLY,22.93978022,17.0171011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-1abb40f2-4,PET-UNK-1abb40f2,COC1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-4] Binding modes predicted for ALP-POS-a577c8a2-1 and ALP-POS-a577c8a2-2 [5-6] Binding modes predicted for Designs 1 and 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.541626112,,,,31/10/2021,,,-1,8,FALSE,1878,4,431,57,57,MANUAL_POSSIBLY,22.93978022,17.0171011,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PIF-PI_-040a338f-1,PIF-PI_-040a338f,O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(O)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,scaffolds for upgrading and tuning,,,,,,,,,,FALSE,FALSE,3.110727246,,,,31/10/2021,,,-1,8,FALSE,1878,1,37,5,5,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5c19d660-1,MAT-POS-5c19d660,CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C(F)(F)F)CC4)Cc4ccc(Cl)cc43)cncc2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.71051229,,,,31/10/2021,29/10/2021,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5c19d660-2,MAT-POS-5c19d660,CC(C)(O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C(F)(F)F)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.799281811,,,,31/10/2021,29/10/2021,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-5c19d660-3,MAT-POS-5c19d660,CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C(F)(F)F)CC4)Cc4ccc(Cl)cc43)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.680496387,,,,31/10/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VAL-ASS-db6a4353-1,VAL-ASS-db6a4353,C#CCN(C)C(=O)C(CCc1ccccc1)NC(=O)C1CC(O)CN1C(=O)OCc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.445917407,,,,31/10/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-1,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.66443124,,,,31/10/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-2,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.652137223,,,,31/10/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-3,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.705182995,,,,31/10/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-4,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.721770659,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-5,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.649657549,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-6,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.637659773,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-7,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.695784116,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-8,PET-UNK-6e612674,CO[C@@]1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.714218655,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-9,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.66443124,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-10,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.652137223,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-11,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.705182995,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-12,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.721770659,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-13,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.649657549,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-14,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.637659773,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-15,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.695784116,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6e612674-16,PET-UNK-6e612674,COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-10] Binding modes predicted for Binding modes predicted for Designs 1-8,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.714218655,,,,01/11/2021,,,-1,8,FALSE,1878,16,380,51,51,MANUAL_POSSIBLY,20.08785714,16.12677425,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VAL-UNK-82caa8e7-1,VAL-UNK-82caa8e7,N#C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.224821141,,,,02/11/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VAL-ASS-c8151e3f-1,VAL-ASS-c8151e3f,NCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.207706822,,,,02/11/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-064639eb-1,PET-UNK-064639eb,N#CN(C(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Non-covalent binding modes predicted predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.569582086,,,,02/11/2021,,,-1,8,FALSE,1878,6,374,49,49,MANUAL_POSSIBLY,20.39789116,16.40748912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-064639eb-2,PET-UNK-064639eb,CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Non-covalent binding modes predicted predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.69257483,,,,02/11/2021,,,-1,8,FALSE,1878,6,374,49,49,MANUAL_POSSIBLY,20.39789116,16.40748912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-064639eb-3,PET-UNK-064639eb,N#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Non-covalent binding modes predicted predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.262262407,,,,02/11/2021,,,-1,8,FALSE,1878,6,374,49,49,MANUAL_POSSIBLY,20.39789116,16.40748912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-064639eb-4,PET-UNK-064639eb,N#CN(C(=O)C1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Non-covalent binding modes predicted predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.569582086,,,,02/11/2021,,,-1,8,FALSE,1878,6,374,49,49,MANUAL_POSSIBLY,20.39789116,16.40748912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-064639eb-5,PET-UNK-064639eb,CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Non-covalent binding modes predicted predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.69257483,,,,02/11/2021,,,-1,8,FALSE,1878,6,374,49,49,MANUAL_POSSIBLY,20.39789116,16.40748912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-064639eb-6,PET-UNK-064639eb,N#CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Non-covalent binding modes predicted predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.262262407,,,,02/11/2021,,,-1,8,FALSE,1878,6,374,49,49,MANUAL_POSSIBLY,20.39789116,16.40748912,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ,,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.412160764,,,,02/11/2021,08/12/2021,,-1,8,FALSE,1878,2,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b6bce001-1,EDG-MED-b6bce001,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.412160764,,,,02/11/2021,08/12/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDG-MED-b6bce001-2,EDG-MED-b6bce001,CC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.362863784,,,,02/11/2021,07/11/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-1,ALP-POS-ecbed2ba,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CS(=O)(=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.218246701,0.38491803,3,,02/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-2,ALP-POS-ecbed2ba,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCS(=O)(=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.397139842,0.40447232,3,,02/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-3,ALP-POS-ecbed2ba,CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.265,6.576754126,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.017361753,0.36762267,3,03/11/2021,03/11/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-5,ALP-POS-ecbed2ba,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1CS(=O)(=O)C1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.353,6.452225295,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.057541012,0.3979035,3,03/11/2021,03/11/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-6,ALP-POS-ecbed2ba,COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.356,6.448550002,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.087440484,0.3695836,3,03/11/2021,03/11/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-7,ALP-POS-ecbed2ba,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.0766,7.11577123,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.051167646,0.35614714,3,03/11/2021,03/11/2021,12/11/2021,29/12/2021,9,8,FALSE,1878,24,39,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-8,ALP-POS-ecbed2ba,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.263,6.580044252,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.129875016,0.39098275,3,03/11/2021,03/11/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-9,ALP-POS-ecbed2ba,N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.067577547,0.39998123,3,,03/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-10,ALP-POS-ecbed2ba,COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.960611114,0.34308556,3,,03/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-11,ALP-POS-ecbed2ba,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.338,6.4710833,,,,,,,,FALSE,FALSE,4.230361445,0.40563795,3,03/11/2021,03/11/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-12,ALP-POS-ecbed2ba,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.0792,7.101274818,,P2730,P2730,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.736377344,0.35388327,3,03/11/2021,03/11/2021,07/11/2021,29/12/2021,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-13,ALP-POS-ecbed2ba,CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.448,6.348721986,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.076931351,0.34515613,3,03/11/2021,03/11/2021,07/11/2021,13/12/2021,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-14,ALP-POS-ecbed2ba,N#CCNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.833378685,0.36621523,3,,03/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-15,ALP-POS-ecbed2ba,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCCC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.16448625,0.39968848,3,,03/11/2021,07/11/2021,05/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-16,ALP-POS-ecbed2ba,CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.988247477,0.40124923,3,,03/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-17,ALP-POS-ecbed2ba,CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.032658869,0.34681246,3,,03/11/2021,07/11/2021,05/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-18,ALP-POS-ecbed2ba,CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.886978205,0.37202927,3,,03/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-19,ALP-POS-ecbed2ba,CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.91403483,0.5182456,4,,03/11/2021,07/11/2021,18/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-20,ALP-POS-ecbed2ba,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)N1CCC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.802462736,0.33542985,3,,04/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-21,ALP-POS-ecbed2ba,COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.901420904,0.40014428,4,,04/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-ecbed2ba-22,ALP-POS-ecbed2ba,N#CCC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.15432298,0.40524518,3,,04/11/2021,07/11/2021,12/01/2022,9,8,FALSE,1878,24,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c2d406ed-1,MAT-POS-c2d406ed,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.198552436,,,,04/11/2021,07/11/2021,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c2d406ed-2,MAT-POS-c2d406ed,CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.279285387,,,,04/11/2021,07/11/2021,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c2d406ed-3,MAT-POS-c2d406ed,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=S)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.321912071,,,,04/11/2021,07/11/2021,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-c2d406ed-4,MAT-POS-c2d406ed,CN1C(=S)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.366387104,,,,04/11/2021,07/11/2021,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-705e09b8-1,EDJ-MED-705e09b8,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4c3CCCC4)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,0.258,6.588380294,,P2607,P2607,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,3.933718316,0.41344765,4,05/11/2021,05/11/2021,07/11/2021,08/12/2021,9,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-705e09b8-2,EDJ-MED-705e09b8,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5c4CCCC5)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.515,6.288192771,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.318580344,0.39180237,3,05/11/2021,05/11/2021,07/11/2021,08/12/2021,9,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-5d9157e9-1,MIK-ENA-5d9157e9,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.119359365,0.39988986,3,,05/11/2021,,23/11/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-5d9157e9-2,MIK-ENA-5d9157e9,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.119359365,0.3405909,3,,05/11/2021,,23/11/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-5d9157e9-3,MIK-ENA-5d9157e9,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.225192981,0.38555732,3,,05/11/2021,,17/11/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-5d9157e9-4,MIK-ENA-5d9157e9,CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.225192981,0.38555732,3,,05/11/2021,,17/11/2021,8,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-5d9157e9-5,MIK-ENA-5d9157e9,C[C@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21,C[C@]1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4CCCCC34,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,,,,P2606,P2606,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.708277008,0.30067918,2,,05/11/2021,,08/12/2021,9,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-5d9157e9-6,MIK-ENA-5d9157e9,C[C@@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21,C[C@@]1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4CCCCC34,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,,,,P2605,P2605,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.708277008,0.30067918,2,,05/11/2021,,08/12/2021,9,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f860268d-1,PET-UNK-f860268d,CNC(=O)CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the central amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-a54ce14d-2 [4-6] Binding modes predicted for Designs 1-3,,,,,,,,,Ugi,FALSE,FALSE,3.47036789,,,,05/11/2021,,,-1,8,FALSE,1878,6,409,54,54,MANUAL_POSSIBLY,21.92259166,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f860268d-2,PET-UNK-f860268d,NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the central amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-a54ce14d-2 [4-6] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.018434409,,,,05/11/2021,,,-1,8,FALSE,1878,6,409,54,54,MANUAL_POSSIBLY,21.92259166,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f860268d-3,PET-UNK-f860268d,N#CNC(=O)CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the central amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-a54ce14d-2 [4-6] Binding modes predicted for Designs 1-3,,,,,,,,,Ugi,FALSE,FALSE,3.681150072,,,,05/11/2021,,,-1,8,FALSE,1878,6,409,54,54,MANUAL_POSSIBLY,21.92259166,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f860268d-4,PET-UNK-f860268d,CNC(=O)CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the central amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-a54ce14d-2 [4-6] Binding modes predicted for Designs 1-3,,,,,,,,,Ugi,FALSE,FALSE,3.47036789,,,,05/11/2021,,,-1,8,FALSE,1878,6,409,54,54,MANUAL_POSSIBLY,21.92259166,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f860268d-5,PET-UNK-f860268d,NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the central amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-a54ce14d-2 [4-6] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.018434409,,,,05/11/2021,,,-1,8,FALSE,1878,6,409,54,54,MANUAL_POSSIBLY,21.92259166,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-f860268d-6,PET-UNK-f860268d,N#CNC(=O)CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the central amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-a54ce14d-2 [4-6] Binding modes predicted for Designs 1-3,,,,,,,,,Ugi,FALSE,FALSE,3.681150072,,,,05/11/2021,,,-1,8,FALSE,1878,6,409,54,54,MANUAL_POSSIBLY,21.92259166,16.93784918,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-1,JOH-UNI-ededfdb6,CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.984978453,,,,05/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-2,JOH-UNI-ededfdb6,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(N)ncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.121982353,,,,05/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-3,JOH-UNI-ededfdb6,CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(N)ncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.123680198,,,,06/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-4,JOH-UNI-ededfdb6,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cnc(N)c3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.05939285,,,,06/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-5,JOH-UNI-ededfdb6,CC(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cnc(N)c3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.06456789,,,,06/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-6,JOH-UNI-ededfdb6,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2c(OC)ncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.135792963,,,,06/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-7,JOH-UNI-ededfdb6,COc1ncc2ccccc2c1NC(=O)C1CN(CC(=O)NC(C)C)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.140806151,,,,06/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-8,JOH-UNI-ededfdb6,COc1ncc(NC(=O)C2CN(CC(=O)NC(C)C)Cc3ccc(Cl)cc32)c2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.093563967,,,,06/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-ededfdb6-9,JOH-UNI-ededfdb6,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cnc(OC)c3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"see J MEd Chem 2016, 59, 3532",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.085866565,,,,06/11/2021,,,-1,8,FALSE,1878,9,31,7,7,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-1,WIL-UNI-de614146,COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.248230236,,,,06/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-2,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2nccs2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.356419723,,,,06/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-3,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccccn2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.225482961,,,,06/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-4,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccc(CO)cc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.206180887,,,,06/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-5,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.40436443,,,,06/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-6,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cnoc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.473751483,,,,06/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-7,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccnc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.221351748,,,,06/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-8,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccncc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.223853376,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-9,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.467467248,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-10,WIL-UNI-de614146,COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.309474465,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-11,WIL-UNI-de614146,COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)ccn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.333841155,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-12,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccon2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.43956245,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-13,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccc(-n3cnnc3)cc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.454088696,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-14,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccc(O)cn2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.372201757,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-15,WIL-UNI-de614146,CNC(=O)c1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.229592004,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-de614146-16,WIL-UNI-de614146,CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2ccns2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.583000378,,,,07/11/2021,,,-1,8,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-1,WIL-UNI-354943b6,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2ccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.31714382,,,,07/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-2,WIL-UNI-354943b6,N#Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.193850797,,,,07/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-3,WIL-UNI-354943b6,CCNC(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.175829863,,,,07/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-4,WIL-UNI-354943b6,CC1(c2ccc(N(C(=O)c3c[nH]cn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)OCCO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.500330911,,,,07/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-5,WIL-UNI-354943b6,CNC(=O)Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.221227464,,,,07/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-6,WIL-UNI-354943b6,O=C(Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)NC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.243375707,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-7,WIL-UNI-354943b6,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-n2cnnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.40230515,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-8,WIL-UNI-354943b6,CCCNC(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.177475254,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-9,WIL-UNI-354943b6,O=C(NCCO)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.21977649,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-10,WIL-UNI-354943b6,CC(C)(O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.282638477,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-11,WIL-UNI-354943b6,O=C(NCCCO)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.240524604,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-12,WIL-UNI-354943b6,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2(O)COC2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.446081381,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-13,WIL-UNI-354943b6,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(NC2=NCCN2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.454888021,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WIL-UNI-354943b6-14,WIL-UNI-354943b6,COCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.228997356,,,,08/11/2021,,,-1,8,FALSE,1878,14,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-1,PET-UNK-5ad1c31a,N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.429670244,,,,08/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-2,PET-UNK-5ad1c31a,C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.467632345,,,,08/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-3,PET-UNK-5ad1c31a,CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.704386085,,,,08/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-4,PET-UNK-5ad1c31a,C#CCN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.740166456,,,,08/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-5,PET-UNK-5ad1c31a,C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.608105126,,,,08/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-6,PET-UNK-5ad1c31a,C#CCN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.645163367,,,,08/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-7,PET-UNK-5ad1c31a,N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.429670244,,,,09/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-8,PET-UNK-5ad1c31a,C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.467632345,,,,09/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-9,PET-UNK-5ad1c31a,COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.704386085,,,,09/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-10,PET-UNK-5ad1c31a,C#CCN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.740166456,,,,09/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-11,PET-UNK-5ad1c31a,CC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.608105126,,,,09/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-5ad1c31a-12,PET-UNK-5ad1c31a,C#CCN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S) fixing the coordinates of the amide nitrogen and oxygen. The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for MAT-POS-e119ab4f-5 [4-9] Binding modes predicted for Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.645163367,,,,09/11/2021,,,-1,8,FALSE,1878,12,429,57,57,MANUAL_POSSIBLY,22.59380952,16.80532308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-1,ALP-UNI-fe744232,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-n2ccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.315137998,0.2828697,2,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-2,ALP-UNI-fe744232,COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.246224414,,,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-3,ALP-UNI-fe744232,N#Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.19164638,0.17191449,1,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-4,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2nccs2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.354215306,,,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-5,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccccn2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.223342133,,,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-6,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(CO)cc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.204138262,,,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-7,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cn[nH]c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.402160013,,,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-8,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cnoc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.471547065,,,,09/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-9,ALP-UNI-fe744232,CCNC(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.173787238,0.17383498,1,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-10,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccnc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.21921092,,,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-11,ALP-UNI-fe744232,CC1(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)OCCO1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.498360591,0.1974422,1,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-12,ALP-UNI-fe744232,CNC(=O)Nc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.219184839,0.19593018,1,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-13,ALP-UNI-fe744232,O=C(Nc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)NC1CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.241439654,0.20514421,1,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-14,ALP-UNI-fe744232,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(-n2cnnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.400299329,,,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-15,ALP-UNI-fe744232,CCCNC(=O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.175487341,,,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-16,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccncc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.221712547,,,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-17,ALP-UNI-fe744232,O=C(NCCO)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.217788578,0.25292403,2,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-18,ALP-UNI-fe744232,CC(C)(O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.280518038,0.19098102,1,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-19,ALP-UNI-fe744232,O=C(NCCCO)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.23858855,0.2871974,2,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-20,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccno2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.465262831,,,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-21,ALP-UNI-fe744232,COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.307431839,,,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-22,ALP-UNI-fe744232,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(C2(O)COC2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.444038756,0.2844295,2,,10/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-23,ALP-UNI-fe744232,COc1cc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)ccn1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.33179853,,,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-24,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccon2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.437358032,,,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-25,ALP-UNI-fe744232,O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(NC2=NCCN2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.452934985,,,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-26,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(-n3cnnc3)cc2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.45221772,,,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-27,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccc(O)cn2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.370101322,,,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-28,ALP-UNI-fe744232,CNC(=O)c1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.227638967,,,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-29,ALP-UNI-fe744232,CC(C)Oc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2ccns2)c2cccnc2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.580795961,,,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-UNI-fe744232-30,ALP-UNI-fe744232,COCOc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.22691655,0.17187083,1,,11/11/2021,,,-1,8,FALSE,1878,30,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-69786b79-2,MAT-POS-69786b79,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702844434,,,,11/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-69786b79-3,MAT-POS-69786b79,CC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.891319986,0.40750778,4,,11/11/2021,12/11/2021,12/01/2022,9,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-69786b79-4,MAT-POS-69786b79,N#CC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.948861435,,,,11/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-133e7cd9-1,ALP-POS-133e7cd9,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.704304005,,,,11/11/2021,12/11/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-133e7cd9-2,ALP-POS-133e7cd9,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,TRUE,,,,,P3074,P3074,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,4.107938364,,,,11/11/2021,12/11/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-976a33d5-1,EDJ-MED-976a33d5,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,.,,,,P2724,P2724,,Spirocycle,,Ugi,FALSE,FALSE,4.015368484,0.38151106,3,,11/11/2021,12/11/2021,12/01/2022,9,8,FALSE,1878,6,29,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-976a33d5-2,EDJ-MED-976a33d5,CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,0.265,6.576754126,,,,,,,,FALSE,FALSE,4.177928922,0.46474028,5,12/11/2021,12/11/2021,12/11/2021,13/12/2021,9,8,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-976a33d5-3,EDJ-MED-976a33d5,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.2624246,,,,12/11/2021,12/11/2021,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PIF-HER-318f5060-1,PIF-HER-318f5060,OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,@Noted,,,,,,,,,,FALSE,FALSE,5.074401111,,,,12/11/2021,,,-1,8,FALSE,1878,1,9,1,1,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-1,PET-UNK-14142a25,CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,. Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9.,,,,,,,,,Ugi,FALSE,FALSE,3.723414376,0.39913616,3,,12/11/2021,21/12/2021,05/01/2022,9,8,FALSE,1878,20,771,309,309,MANUAL_POSSIBLY,107.8978912,33.31070272,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-2,PET-UNK-14142a25,CNC(=O)CN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.717288267,,,,12/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-3,PET-UNK-14142a25,CNC(=O)C1(N2C[C@]3(CCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,4.004618107,,,,12/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-4,PET-UNK-14142a25,CNC(=O)CN1C[C@]2(OCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.901213799,,,,13/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-5,PET-UNK-14142a25,CNC(=O)C1(N2C[C@]3(OCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,4.154406918,,,,13/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-6,PET-UNK-14142a25,CNC(=O)CN1C[C@]2(NCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.921430657,,,,13/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-7,PET-UNK-14142a25,CNC(=O)C1(N2C[C@]3(NCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,4.173602722,,,,13/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-8,PET-UNK-14142a25,CNC(=O)CN1C[C@@]2(C(=O)N(c3cncc4ccccc34)CCN2C)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.935767523,,,,13/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-9,PET-UNK-14142a25,CNC(=O)C1(N2C[C@@]3(C(=O)N(c4cncc5ccccc45)CCN3C)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,4.185464394,,,,14/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-11,PET-UNK-14142a25,CNC(=O)CN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.717288267,,,,14/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-12,PET-UNK-14142a25,CNC(=O)C1(N2CC3(CCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,. Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9.,,,,,,,,,Ugi,FALSE,FALSE,4.004618107,,,,14/11/2021,05/02/2022,,-1,8,FALSE,1878,20,761,309,309,MANUAL_POSSIBLY,107.8978912,33.31070272,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-13,PET-UNK-14142a25,CNC(=O)CN1CC2(OCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.901213799,,,,14/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-14,PET-UNK-14142a25,CNC(=O)C1(N2CC3(OCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,4.154406918,,,,14/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-15,PET-UNK-14142a25,CNC(=O)CN1CC2(NCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.921430657,,,,14/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-16,PET-UNK-14142a25,CNC(=O)C1(N2CC3(NCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,4.173602722,,,,15/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-17,PET-UNK-14142a25,CNC(=O)CN1CC2(C(=O)N(c3cncc4ccccc34)CCN2C)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,3.935767523,,,,15/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-14142a25-18,PET-UNK-14142a25,CNC(=O)C1(N2CC3(C(=O)N(c4cncc5ccccc45)CCN3C)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3] Binding mode predicted for EDJ-MED-976a33d5-1 [4-12] Binding modes predicted for Binding modes predicted for Designs 1-9,,,,,,,,,Ugi,FALSE,FALSE,4.185464394,,,,15/11/2021,,,-1,8,FALSE,1878,20,374,48,48,MANUAL_POSSIBLY,19.4761951,17.01695659,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-1,PET-UNK-4c71d490,CNC(=O)CN1C[C@]2(CNC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,3.881607427,,,,15/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-2,PET-UNK-4c71d490,CNC(=O)C1(N2C[C@]3(CNC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,4.158341012,,,,15/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-3,PET-UNK-4c71d490,CNC(=O)CN1C[C@]2(CCC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,3.756306946,,,,16/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-4,PET-UNK-4c71d490,CNC(=O)C1(N2C[C@]3(CCC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,4.039243525,,,,16/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-5,PET-UNK-4c71d490,CNC(=O)CN1CC2(CNC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,3.881607427,,,,16/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-6,PET-UNK-4c71d490,CNC(=O)C1(N2CC3(CNC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,4.158341012,,,,16/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-7,PET-UNK-4c71d490,CNC(=O)CN1CC2(CCC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,3.756306946,,,,16/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-4c71d490-8,PET-UNK-4c71d490,CNC(=O)C1(N2CC3(CCC(=O)N(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,Ugi,FALSE,FALSE,4.039243525,,,,16/11/2021,,,-1,8,FALSE,1878,8,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-1,PET-UNK-aa57768f,O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.977738533,,,,17/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-2,PET-UNK-aa57768f,N#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.794817384,,,,17/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-3,PET-UNK-aa57768f,C#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.828787151,,,,17/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-4,PET-UNK-aa57768f,O=C1c2ccc(Cl)cc2[C@@]2(CCCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.966963458,,,,17/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-5,PET-UNK-aa57768f,N#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.781637762,,,,17/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-6,PET-UNK-aa57768f,C#CCN1C[C@]2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.814462482,,,,18/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-7,PET-UNK-aa57768f,O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.977738533,,,,18/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-8,PET-UNK-aa57768f,N#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.794817384,,,,18/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-9,PET-UNK-aa57768f,C#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.828787151,,,,18/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-10,PET-UNK-aa57768f,O=C1c2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.966963458,,,,18/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-11,PET-UNK-aa57768f,N#CCN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.781637762,,,,18/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-aa57768f-12,PET-UNK-aa57768f,C#CCN1CC2(CCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-8] Binding modes predicted for Designs 1-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.814462482,,,,19/11/2021,,,-1,8,FALSE,1878,12,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e20a5dfb-1,MAT-POS-e20a5dfb,O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.481264333,0.31241605,3,,19/11/2021,,17/11/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e20a5dfb-2,MAT-POS-e20a5dfb,O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.481264333,0.316442,3,,19/11/2021,,17/11/2021,8,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-305b0cb7-1,EDJ-MED-305b0cb7,Nc1cncc2ccncc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.457338317,,,,19/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-305b0cb7-2,EDJ-MED-305b0cb7,Nc1cncc2c1CCCC2,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.507327259,,,,19/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-305b0cb7-3,EDJ-MED-305b0cb7,CC(C)(O)c1ccc2cncc(N)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.449178897,,,,20/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-305b0cb7-4,EDJ-MED-305b0cb7,Nc1cncc2cccc(Cl)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.296720294,,,,20/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ASA-WEI-839d033f-1,ASA-WEI-839d033f,C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.434459322,0.24849068,0,,20/11/2021,,23/11/2021,8,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-1,SAL-UNI-60119594,CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,6.124741539,0,0,,20/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-2,SAL-UNI-60119594,COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.816594275,0.27080503,0,,20/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-3,SAL-UNI-60119594,C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45OC(O)[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,7.012965247,1,0,,20/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-4,SAL-UNI-60119594,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,5.340993425,0,0,,21/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-5,SAL-UNI-60119594,CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.180082303,0,0,,21/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-6,SAL-UNI-60119594,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.468635683,0,0,,21/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-7,SAL-UNI-60119594,C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,6.516521238,0.23025851,0,,21/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-8,SAL-UNI-60119594,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,3.911487832,0,0,,21/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-9,SAL-UNI-60119594,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,4.007675084,0,0,,22/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SAL-UNI-60119594-10,SAL-UNI-60119594,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,,FALSE,FALSE,2.607399804,0,0,,22/11/2021,,23/11/2021,8,8,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-1,ALP-POS-bb8a3193,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.048301742,,,,22/11/2021,,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-2,ALP-POS-bb8a3193,N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.170009942,,,,22/11/2021,29/11/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-3,ALP-POS-bb8a3193,N#CC1(CS(=O)(=O)NCc2c(F)cc(F)cc2CC(=O)Nc2cncc3c2CCCC3)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.231575661,,,,22/11/2021,,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-4,ALP-POS-bb8a3193,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2C2CCN(c3cncc4ccccc34)C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.591882721,,,,22/11/2021,29/11/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-5,ALP-POS-bb8a3193,N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2C2CCCN(c3cncc4ccccc34)C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.569649302,,,,23/11/2021,29/11/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-6,ALP-POS-bb8a3193,CN(Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(=O)(=O)CC1(C#N)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.904695059,,,,23/11/2021,,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-7,ALP-POS-bb8a3193,N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.957620477,,,,23/11/2021,,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-8,ALP-POS-bb8a3193,CN(Cc1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O)S(=O)(=O)CC1(C#N)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.645019802,,,,23/11/2021,29/11/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-bb8a3193-9,ALP-POS-bb8a3193,CN(Cc1ccc(Cl)cc1C1CCCN(c2cncc3ccccc23)C1=O)S(=O)(=O)CC1(C#N)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.623423928,,,,23/11/2021,29/11/2021,,-1,8,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7d88f880-1,EDJ-MED-7d88f880,CNC(=O)CN1CC2(CCN(c3cncc4cc(S(C)(=N)=O)ccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.337949456,,,,24/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7d88f880-2,EDJ-MED-7d88f880,CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=N)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.600273303,,,,24/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7d88f880-3,EDJ-MED-7d88f880,CS(=N)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.796282869,,,,24/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fed7ac0b-1,EDJ-MED-fed7ac0b,CNC(=O)CN1CC2(CNN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.986675407,,,,24/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fed7ac0b-2,EDJ-MED-fed7ac0b,CNC(=O)C1(N2CC3(CNN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.264918003,,,,24/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fed7ac0b-3,EDJ-MED-fed7ac0b,N#CC1(CS(=O)(=O)N2CC3(CNN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.469221439,,,,24/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fed7ac0b-4,EDJ-MED-fed7ac0b,CNC(=O)CN1CC2(C=NN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.065526971,,,,25/11/2021,,,-1,8,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JAK-UNK-a12060e1-1,JAK-UNK-a12060e1,SCCC12C3=C(CC45C=CC=C(Br)C4C(Br)OC5C3)C(c3ccccc31)c1ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.144007053,,,,25/11/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28b38b9b-1,EDJ-MED-28b38b9b,CNC(=O)C1(NC(=O)c2ccc(Cl)cc2C2CCN(c3cncc4ccccc34)C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.337029972,,,,25/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28b38b9b-2,EDJ-MED-28b38b9b,CNC(=O)CNC(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.089076355,,,,25/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-28b38b9b-3,EDJ-MED-28b38b9b,CNC(=O)CN(C)C(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.174344813,,,,25/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b870596d-1,PET-UNK-b870596d,O=C1C(c2cncc3ccccc23)=CCN1c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P1090 A chain crystallographic ligand (PET-UNK-c9c1e0d8-3) [3-4] Binding modes predicted Designs 1 and 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.489398556,,,,26/11/2021,,,-1,8,FALSE,1878,2,302,41,41,MANUAL_POSSIBLY,16.7347919,16.25304308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-b870596d-2,PET-UNK-b870596d,O=C1C(c2cncc3ccccc23)=CCCN1c1cccc(Cl)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P1090 A chain crystallographic ligand (PET-UNK-c9c1e0d8-3) [3-4] Binding modes predicted Designs 1 and 2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.488675881,,,,26/11/2021,,,-1,8,FALSE,1878,2,302,41,41,MANUAL_POSSIBLY,16.7347919,16.25304308,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-UNK-78dbf1b8-1,MIK-UNK-78dbf1b8,O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,TRUE,,,,,P2601,P2601,,Aminopyridine-like,,3-aminopyridine-like,FALSE,FALSE,3.503903662,0.2874402,2,,26/11/2021,,08/12/2021,9,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-UNK-1619f2e2-1,MIK-UNK-1619f2e2,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4c3CCCC4)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.933718316,0.4108776,3,,26/11/2021,,29/12/2021,9,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-UNK-122557fa-1,MIK-UNK-122557fa,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4c3CCCC4)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.933718316,0.382301,3,,26/11/2021,,29/12/2021,9,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-UNK-58cd43d0-1,MIK-UNK-58cd43d0,O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.503903662,0.2874402,2,,26/11/2021,,08/12/2021,9,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-afe0272e-1,ALP-POS-afe0272e,CNC(=O)CN1Cc2cc(Cl)c(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.813720209,,,,27/11/2021,29/11/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-afe0272e-2,ALP-POS-afe0272e,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(Cl)cc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.834276468,,,,27/11/2021,29/11/2021,,-1,8,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-38eb6498-2,MAT-POS-38eb6498,CNC(=O)c1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.24094044,,,,27/11/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-38eb6498-3,MAT-POS-38eb6498,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(OCCN(C)C)cc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.913116493,0.43682685,4,,27/11/2021,21/12/2021,05/01/2022,9,8,FALSE,1878,7,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-38eb6498-4,MAT-POS-38eb6498,CNC(=O)CN1CC2(CCN(c3cncc4ccc(OCCN(C)C)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,3.928412849,,,,27/11/2021,21/12/2021,,-1,8,FALSE,1878,7,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-38eb6498-5,MAT-POS-38eb6498,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(C(=O)NC)cc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.858116009,,,,28/11/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-38eb6498-6,MAT-POS-38eb6498,CNC(=O)CN1CC2(CCN(c3cncc4ccc(C(=O)NC)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.871828446,,,,28/11/2021,,,-1,8,FALSE,1878,7,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-39aed21e-1,EDJ-MED-39aed21e,CNC(=O)c1ccc2cncc(N)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.151752899,,,,28/11/2021,29/11/2021,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fb79a796-1,EDJ-MED-fb79a796,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2nncn2C2CC2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.348422757,,,,28/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fb79a796-2,EDJ-MED-fb79a796,CNC(=O)CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.388975704,,,,28/11/2021,,,-1,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fb79a796-3,EDJ-MED-fb79a796,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3nncn3C3CC3)C2)CC1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,55.3,4.257274869,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.824193179,0.25412196,2,29/11/2021,29/11/2021,08/12/2021,29/12/2021,9,8,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-98c0a822-1,EDJ-MED-98c0a822,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.261697752,,,,29/11/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-98c0a822-2,EDJ-MED-98c0a822,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.354732939,,,,29/11/2021,,,-1,8,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-98c0a822-3,EDJ-MED-98c0a822,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,4.020302023,,,,29/11/2021,,,-1,8,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-98c0a822-4,EDJ-MED-98c0a822,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,4.127433491,,,,29/11/2021,,,-1,8,FALSE,1878,6,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIZ-UNK-e844285e-1,MIZ-UNK-e844285e,O=C(Nc1cccc(O)c1)c1ccc2ncn(CCCN3C(=O)c4ccccc4C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.285364122,,,,30/11/2021,,,-1,8,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cc48ee33-1,EDJ-MED-cc48ee33,Cn1nccc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.242431187,,,,30/11/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cc48ee33-2,EDJ-MED-cc48ee33,Cn1nccc1C(=O)N1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.920356358,,,,30/11/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cc48ee33-3,EDJ-MED-cc48ee33,Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.830050814,,,,30/11/2021,,,-1,8,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cc48ee33-4,EDJ-MED-cc48ee33,Cc1cnn(C)c1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.897874358,0.37553224,3,,01/12/2021,08/12/2021,12/01/2022,9,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cc48ee33-5,EDJ-MED-cc48ee33,Cc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)n(C)n1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.824615743,0.40788984,3,,01/12/2021,08/12/2021,12/01/2022,9,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cc48ee33-6,EDJ-MED-cc48ee33,Cn1nccc1CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.203585549,,,,01/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-cc48ee33-7,EDJ-MED-cc48ee33,Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.862032603,,,,01/12/2021,08/12/2021,,-1,9,FALSE,1878,8,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7e9559de-1,PET-UNK-7e9559de,O=C1N(c2cncc3ccccc23)CC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein-ligand complexes (P1090 A chain) were first energy-minimized using Szybki (MMFF94S). In each case, the pendant group was then manually aligned with the pendant amide of the P1090 A chain crystallographic ligand (MMFF94 does not appear to handle the interaction between S and the THIQ lone pair suggested by the KAGFEG CSD structure). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.967964938,,,,02/12/2021,,,-1,9,FALSE,1878,7,551,81,81,MANUAL_POSSIBLY,16.83057971,14.29098551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7e9559de-2,PET-UNK-7e9559de,O=C1N(c2cncc3ccccc23)CCC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein-ligand complexes (P1090 A chain) were first energy-minimized using Szybki (MMFF94S). In each case, the pendant group was then manually aligned with the pendant amide of the P1090 A chain crystallographic ligand (MMFF94 does not appear to handle the interaction between S and the THIQ lone pair suggested by the KAGFEG CSD structure). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.955434657,,,,02/12/2021,,,-1,9,FALSE,1878,7,551,81,81,MANUAL_POSSIBLY,16.83057971,14.29098551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7e9559de-3,PET-UNK-7e9559de,O=C1N(c2cncc3ccccc23)CCO[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein-ligand complexes (P1090 A chain) were first energy-minimized using Szybki (MMFF94S). In each case, the pendant group was then manually aligned with the pendant amide of the P1090 A chain crystallographic ligand (MMFF94 does not appear to handle the interaction between S and the THIQ lone pair suggested by the KAGFEG CSD structure). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.124887314,,,,02/12/2021,,,-1,9,FALSE,1878,7,551,81,81,MANUAL_POSSIBLY,16.83057971,14.29098551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7e9559de-4,PET-UNK-7e9559de,O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,". Protein-ligand complexes (P1090 A chain) were first energy-minimized using Szybki (MMFF94S). In each case, the pendant group was then manually aligned with the pendant amide of the P1090 A chain crystallographic ligand (MMFF94 does not appear to handle the interaction between S and the THIQ lone pair suggested by the KAGFEG CSD structure). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3.",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.967964938,,,,02/12/2021,08/12/2021,,-1,9,FALSE,1878,7,1115,450,450,MANUAL_POSSIBLY,161.8683486,39.85698532,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7e9559de-5,PET-UNK-7e9559de,O=C1N(c2cncc3ccccc23)CCCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein-ligand complexes (P1090 A chain) were first energy-minimized using Szybki (MMFF94S). In each case, the pendant group was then manually aligned with the pendant amide of the P1090 A chain crystallographic ligand (MMFF94 does not appear to handle the interaction between S and the THIQ lone pair suggested by the KAGFEG CSD structure). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.955434657,,,,02/12/2021,,,-1,9,FALSE,1878,7,551,81,81,MANUAL_POSSIBLY,16.83057971,14.29098551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7e9559de-6,PET-UNK-7e9559de,O=C1N(c2cncc3ccccc23)CCOC12CN(Cc1nncs1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Protein-ligand complexes (P1090 A chain) were first energy-minimized using Szybki (MMFF94S). In each case, the pendant group was then manually aligned with the pendant amide of the P1090 A chain crystallographic ligand (MMFF94 does not appear to handle the interaction between S and the THIQ lone pair suggested by the KAGFEG CSD structure). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3",,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.124887314,,,,03/12/2021,,,-1,9,FALSE,1878,7,551,81,81,MANUAL_POSSIBLY,16.83057971,14.29098551,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fd8ed875-1,EDJ-MED-fd8ed875,CNC(=O)CN1CC2(N=CN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.061365517,,,,03/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fd8ed875-2,EDJ-MED-fd8ed875,CNC(=O)C1(N2CC3(N=CN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.322692523,,,,03/12/2021,08/12/2021,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fd8ed875-3,EDJ-MED-fd8ed875,CNC(=O)CN1CC2(C=CN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.993469152,,,,03/12/2021,08/12/2021,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fd8ed875-4,EDJ-MED-fd8ed875,CNC(=O)C1(N2CC3(C=CN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.245733869,,,,04/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fd8ed875-5,EDJ-MED-fd8ed875,CNC(=O)CN1CC2(C(=O)N(c3cncc4ccccc34)C=C2F)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.065604011,,,,04/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-fd8ed875-6,EDJ-MED-fd8ed875,CNC(=O)C1(N2CC3(C(=O)N(c4cncc5ccccc45)C=C3F)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.312347049,,,,04/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-a12e3a20-1,EDJ-MED-a12e3a20,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)CN(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.310033168,,,,04/12/2021,08/12/2021,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-a12e3a20-2,EDJ-MED-a12e3a20,CNC(=O)CN1CC2(C(=O)CN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.926131554,,,,05/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JES-UNI-b85e50eb-1,JES-UNI-b85e50eb,CC(O)NCCC1=C2C=C(F)C(C(CBr)CCNC(OOS(C)(O)c3ccc(N4CCNCC4)cc3)C(Cc3ccc(O)cc3)NC(C)O)=CC2N=C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.758418356,,,,05/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, GAB-UNA-73b7ed31-1,GAB-UNA-73b7ed31,Cc1ccncc1NC(O)CC1(CC2CCC(O)CC2)C=C[SH]=C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,No hay consideraciones especiales,,,,,,,,,,FALSE,FALSE,4.659170595,,,,05/12/2021,,,-1,9,FALSE,1878,1,35,4,4,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NAN-UNA-09de0ba4-1,NAN-UNA-09de0ba4,Cc1onnc1C(CN(C)C(O)NC1CC1)c1nccc(NNC(O)C(CNNC(C)(O)O)c2ccccc2)c1C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,La molécula sí podría tener fallas. La distancia de los enlaces está entre 1-2 A,,,,,,,,,,FALSE,FALSE,5.233809149,,,,05/12/2021,,,-1,9,FALSE,1878,1,83,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALM-FAC-f8cb99cc-1,ALM-FAC-f8cb99cc,CS(O)(O)NCC(C1C=CC=CC1)C(O)Nc1ccccc1-c1cccc(C(O)NCc2ccc(N)cc2)c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"La molecula podria presentar algunas fallas debido a algun tipo de enlace entre estructuras, tambien se estima que hay una buena separacion entre las estructuras, siendo de 1. 363A y 1. 605 A respectivamente",,,,,,,,,,FALSE,FALSE,4.464756318,,,,05/12/2021,,,-1,9,FALSE,1878,1,208,34,34,MANUAL_POSSIBLY,38.79337278,21.74906095,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNA-df66f71a-1,MAR-UNA-df66f71a,Cc1ccncc1NC(C)C(CNS(C)(O)O)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.468705741,,,,06/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALI-UNA-2b043f64-1,ALI-UNA-2b043f64,CC1CC(CN(C)C(=O)NC2CC2C(C)C2NC3CN(CCN3C3CCC(S(C)(=O)=O)CC3)N2)NO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Formé dos enlaces carbono-carbono, uno que va del Mpro_x0397 al Mpro_x0991 (C14-C1 con una distancia de 1. 986 A) y el segundo enlace que va de la Mpro_x0991 al Mpro_x2193 (C1-C3 a una distancia de 1. 645 A)",,,,,,,,,,FALSE,FALSE,6.397857432,,,,06/12/2021,,,-1,9,FALSE,1878,1,208,38,38,MANUAL_POSSIBLY,38.79990654,23.25799907,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SEB-EST-28768d06-1,SEB-EST-28768d06,Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.315301092,,,,06/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FEL-WAB-fb168420-1,FEL-WAB-fb168420,NS(=O)(=O)c1ccc(OC2CCC(CCN3CCC(=O)CC3)C(CC(=O)N(CNC(=O)NC3CC3)C3CCCNC3)C2)cc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.352676547,,,,06/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FEL-WAB-fb168420-2,FEL-WAB-fb168420,NCC1CCNCC1NC(=O)CCc1c[nH]c2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.097483556,,,,07/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FEL-WAB-fb168420-3,FEL-WAB-fb168420,CCC1NCCC(CN)C1NC(=O)CCc1c[nH]c2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.608826906,,,,07/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAR-UNA-b7712903-1,MAR-UNA-b7712903,OC(NCCC1CNCC(NC(O)C2(C3CCCCC3)CCC(N3CCCOCC3)CC2)C1)C1CCCCC1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.967922189,,,,07/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-1,MAT-POS-be048f2c,CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.177255371,,,,07/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-2,MAT-POS-be048f2c,CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.237063386,,,,08/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-3,MAT-POS-be048f2c,O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ccnn2C2CC2)Cc2ccc(Cl)cc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.293979454,,,,08/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-4,MAT-POS-be048f2c,CCCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.204485262,,,,08/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-5,MAT-POS-be048f2c,CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.85364648,0.40941715,3,,08/12/2021,08/12/2021,12/01/2022,9,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-6,MAT-POS-be048f2c,CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.268,6.571865206,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.908410003,0.40765384,3,09/12/2021,09/12/2021,08/12/2021,29/12/2021,9,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-7,MAT-POS-be048f2c,O=C(c1ccnn1C1CC1)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,,0.163,6.787812396,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.960208074,0.40791178,3,09/12/2021,09/12/2021,08/12/2021,29/12/2021,9,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-be048f2c-8,MAT-POS-be048f2c,CCCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.875877009,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, SOF-EST-b129b0f2-1,SOF-EST-b129b0f2,CC(/N=C1\CN=CCC1C)OOS(C)(=O)=C1CCC(N2CC=NCC2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.528924112,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-1,MAT-POS-50a80394,CC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,FALSE,TRUE,,,,,P3050,P3050,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,4.534260212,0.4551372,4,,09/12/2021,08/12/2021,20/01/2022,9,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-2,MAT-POS-50a80394,CCC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,FALSE,TRUE,,,,,P3054,P3054,,Spirocycle,,3-aminopyridine-like,FALSE,FALSE,4.603958883,0.44763276,4,,09/12/2021,08/12/2021,20/01/2022,9,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-3,MAT-POS-50a80394,CC(C)C1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.611511428,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-4,MAT-POS-50a80394,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.153101682,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-5,MAT-POS-50a80394,CCC1CN(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.234091222,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-6,MAT-POS-50a80394,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2C(C)C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.243308785,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-7,MAT-POS-50a80394,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2(C)C,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.966721629,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,10,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-50a80394-8,MAT-POS-50a80394,CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.363432362,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,10,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LEI-UNA-45e2e23e-1,LEI-UNA-45e2e23e,C[C@@H](C[C@@H](C)Nc1ccccc1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.413578288,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WJF-WAB-5e8b96ca-1,WJF-WAB-5e8b96ca,CC(=O)NCCC1CNc2c(CC(=O)Nc3ccccc3C)cccc21,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.87699098,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, WJF-WAB-092bbb97-1,WJF-WAB-092bbb97,NC(=O)CN(C(=O)Nc1cnccn1)c1ccccc1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.270942516,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIN-UNA-49990483-1,MIN-UNA-49990483,Cc1cc(CN(C)C(=O)NC2CC2C2CN(c3cnc(N)c(C4=CC5C(CCN(C)O)=CN=C5C=C4)c3)CCO2)no1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.123413126,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CES-WAB-18e74d70-2,CES-WAB-18e74d70,CC(=O)NCc1sccc1CN1CCC(O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Inspired by: AAR-POS-d2a4d1df-7, MAK-UNK-6435e6c2-8, and AAR-POS-d2a4d1df-12",,,,,,,,,,FALSE,FALSE,2.49603805,,,,09/12/2021,,,-1,9,FALSE,1878,1,78,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAL-WAB-b78df3bb-1,CAL-WAB-b78df3bb,CC(c1c[nH]c2cc(NC(=O)NC3CCCCC3)ccc12)C(NC1CC1)C(=O)N1C=CNC=C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.907761699,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-WAB-df089d7a-1,ALE-WAB-df089d7a,NC1=C/C(=C\Cc2cnccn2)C=C(CO)S1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"This molecule is fully within Lipinski's rule of five, with 4 H-bond donors, 3 H-bond acceptors, a molecular weight of 247. 32 Da, and LogP of 1. 38. Docking with SwissDock resulted in the molecule having a G = -6. 64 kcal/mol when docked at Cysteine 154",,,,,,,,,,FALSE,FALSE,3.827579612,,,,09/12/2021,,,-1,9,FALSE,1878,1,253,48,48,DOCKING,9.479431818,13.38742922,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-WAB-91866d3a-1,ALE-WAB-91866d3a,CC1CC(CNC(=O)CN2CCCC(F)C2)NO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Personally, I would try to replace F with Cl or Br, given how insanely reactive, and thus difficult to attach to an organic compound, F is. Still, this compound family is within Lipinsky's rule of five, with the F compound having 2 H-bond donors, 5 H-bond acceptors, a molecular weight of 259. 32 Da, and LogP of 0. 86. The F compound was analyzed using SwissDock, and, when docked to Cysteine 145, G = -6. 05 kcal/mol",,,,,,,,,,FALSE,FALSE,4.076016138,,,,09/12/2021,,,-1,9,FALSE,1878,3,417,78,78,DOCKING,10.61389037,13.19753102,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-WAB-91866d3a-2,ALE-WAB-91866d3a,CC1CC(CNC(=O)CN2CCCC(Cl)C2)NO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Personally, I would try to replace F with Cl or Br, given how insanely reactive, and thus difficult to attach to an organic compound, F is. Still, this compound family is within Lipinsky's rule of five, with the F compound having 2 H-bond donors, 5 H-bond acceptors, a molecular weight of 259. 32 Da, and LogP of 0. 86. The F compound was analyzed using SwissDock, and, when docked to Cysteine 145, G = -6. 05 kcal/mol",,,,,,,,,,FALSE,FALSE,4.109195323,,,,09/12/2021,,,-1,9,FALSE,1878,3,417,78,78,DOCKING,10.61389037,13.19753102,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALE-WAB-91866d3a-3,ALE-WAB-91866d3a,CC1CC(CNC(=O)CN2CCCC(Br)C2)NO1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"Personally, I would try to replace F with Cl or Br, given how insanely reactive, and thus difficult to attach to an organic compound, F is. Still, this compound family is within Lipinsky's rule of five, with the F compound having 2 H-bond donors, 5 H-bond acceptors, a molecular weight of 259. 32 Da, and LogP of 0. 86. The F compound was analyzed using SwissDock, and, when docked to Cysteine 145, G = -6. 05 kcal/mol",,,,,,,,,,FALSE,FALSE,4.222166364,,,,09/12/2021,,,-1,9,FALSE,1878,3,417,78,78,DOCKING,10.61389037,13.19753102,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ___-UNK-d93d40ad-1,___-UNK-d93d40ad,CC1CCC2CCCCC2C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.932984844,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-SEL-e6be0654-1,CLI-SEL-e6be0654,C[C@@H]([C@H](NC(=O)c1cc(Cl)cc(Cl)c1CO)C(O)S(=O)(=O)O)[C@H]1C[C@H]1O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"binding energy estimates favorable, may be immunotoxic as the sulfite C[C@H]([C@H]1C[C@H]1O)[C@@H](C(O)S(=O)(=O)[O-])NC(=O)c2cc(cc(c2CO)Cl)Cl, while the aldehyde form C[C@H]([C@H]1C[C@H]1O)[C@@H](C=O)NC(=O)c2cc(cc(c2CO)Cl)Cl appears not toxic, as does C[C@H]([C@H]1C[C@H]1O)[C@@H](C(O)O)NC(=O)c2cc(cc(c2CO)Cl)Cl, the gemdiol. used https://tox-new. charite. de/protox_II/index. php?site=home for the tox",,,,,,,,,,FALSE,FALSE,4.380849476,,,,09/12/2021,,,-1,9,FALSE,1878,1,402,99,99,MANUAL_POSSIBLY,33.14460317,21.76010317,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CLI-SEL-8a9c31f1-1,CLI-SEL-8a9c31f1,C[C@H]1C[C@@H]1[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(O)S(=O)(=O)O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,"favorable binding energy estimates, Predicted Toxicity Class: 5 according to https://tox-new. charite. de/protox_II/index. php?site=home",,,,,,,,,,FALSE,FALSE,4.077842228,,,,09/12/2021,,,-1,9,FALSE,1878,1,136,19,19,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-143b31ee-1,PET-UNK-143b31ee,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.141312406,,,,09/12/2021,,,-1,9,FALSE,1878,6,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-143b31ee-2,PET-UNK-143b31ee,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CNC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.256974388,,,,09/12/2021,,,-1,9,FALSE,1878,6,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-143b31ee-3,PET-UNK-143b31ee,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(C2)OCC(=O)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.320604122,,,,09/12/2021,,,-1,9,FALSE,1878,6,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-143b31ee-4,PET-UNK-143b31ee,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.141312406,,,,09/12/2021,,,-1,9,FALSE,1878,6,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-143b31ee-5,PET-UNK-143b31ee,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CNC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.256974388,,,,09/12/2021,,,-1,9,FALSE,1878,6,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-143b31ee-6,PET-UNK-143b31ee,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)OCC(=O)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.320604122,,,,09/12/2021,,,-1,9,FALSE,1878,6,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-eeb64427-1,PET-UNK-eeb64427,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.742875665,,,,09/12/2021,,,-1,9,FALSE,1878,6,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-eeb64427-2,PET-UNK-eeb64427,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CNC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.870842114,,,,09/12/2021,,,-1,9,FALSE,1878,6,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-eeb64427-3,PET-UNK-eeb64427,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.946530493,,,,09/12/2021,,,-1,9,FALSE,1878,6,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-eeb64427-4,PET-UNK-eeb64427,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.742875665,,,,09/12/2021,,,-1,9,FALSE,1878,6,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-eeb64427-5,PET-UNK-eeb64427,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CNC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.870842114,,,,09/12/2021,,,-1,9,FALSE,1878,6,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-eeb64427-6,PET-UNK-eeb64427,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1090 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1090 protein structure [2] P1090 A chain crystallographic ligand (MAT-POS-4223bc15-23) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.946530493,,,,09/12/2021,,,-1,9,FALSE,1878,6,295,38,38,MANUAL_POSSIBLY,16.09641961,16.49529952,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee81482e-1,EDJ-MED-ee81482e,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC6CNC6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.395421939,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee81482e-2,EDJ-MED-ee81482e,CN1CC(Oc2ccc3cncc(N4CCC5(CN(S(=O)(=O)CC6(C#N)CC6)Cc6ccc(Cl)cc65)C4=O)c3c2)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.388065406,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee81482e-3,EDJ-MED-ee81482e,CN(C)CC(O)COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.637470969,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee81482e-4,EDJ-MED-ee81482e,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC6CCNCC6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.393218877,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ee81482e-5,EDJ-MED-ee81482e,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(CN6CC7(COC7)C6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.753057984,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-5cd3920d-1,EDJ-MED-5cd3920d,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC(F)F)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.310598027,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-5cd3920d-2,EDJ-MED-5cd3920d,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.363912501,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-5cd3920d-3,EDJ-MED-5cd3920d,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OC(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.21440147,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-5cd3920d-4,EDJ-MED-5cd3920d,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.268549912,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-5cd3920d-5,EDJ-MED-5cd3920d,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)F)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.200700647,0.3454814,4,,09/12/2021,21/12/2021,18/01/2022,9,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-5cd3920d-6,EDJ-MED-5cd3920d,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.177584715,0.35273263,3,,09/12/2021,21/12/2021,18/01/2022,9,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dfa1d800-1,EDJ-MED-dfa1d800,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.167797723,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dfa1d800-2,EDJ-MED-dfa1d800,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.212726552,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dfa1d800-3,EDJ-MED-dfa1d800,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCS(=O)(=O)CC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.398851348,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dfa1d800-4,EDJ-MED-dfa1d800,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCC(F)(F)CC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.396079937,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-dfa1d800-5,EDJ-MED-dfa1d800,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.400526918,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d4864bdc-1,EDJ-MED-d4864bdc,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5c4CCCC5)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.260985485,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d4864bdc-2,EDJ-MED-d4864bdc,CNC(=O)C1(N2CC3(CCN(c4cncc5c4CCCC5)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.220815119,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-d4864bdc-4,EDJ-MED-d4864bdc,CN(C)CCOc1ccc2cncc(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.9714906,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7e491f08-1,EDJ-MED-7e491f08,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(C2)C(=O)N(c2cncc4ccccc24)CC3(F)F)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.425901369,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-7e491f08-2,EDJ-MED-7e491f08,CNC(=O)C1(N2C[C@@]3(C(=O)N(c4cncc5ccccc45)CC3(F)F)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.332659867,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-40ad851a-1,MAT-POS-40ad851a,CN1CCCC1COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.629252274,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-40ad851a-2,MAT-POS-40ad851a,CCN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.336506791,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-40ad851a-3,MAT-POS-40ad851a,CCN(CC)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.31973811,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-40ad851a-4,MAT-POS-40ad851a,CN(C)CCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.28923039,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-40ad851a-5,MAT-POS-40ad851a,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCCN6CCCC6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.270404028,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b6c6ee2b-2,EDJ-MED-b6c6ee2b,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(OC)cc34)C2=O)C1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.785387776,0.4079807,3,,09/12/2021,21/12/2021,20/01/2022,9,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b6c6ee2b-3,EDJ-MED-b6c6ee2b,COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.179736814,0.34904882,3,,09/12/2021,21/12/2021,20/01/2022,9,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b6c6ee2b-4,EDJ-MED-b6c6ee2b,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(Cl)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.200293487,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-b6c6ee2b-7,EDJ-MED-b6c6ee2b,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.107351916,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-468565e0-1,EDJ-MED-468565e0,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.261790342,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-468565e0-2,EDJ-MED-468565e0,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.305160072,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-468565e0-3,EDJ-MED-468565e0,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCS(=O)(=O)CC6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.48703896,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-468565e0-4,EDJ-MED-468565e0,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCC(F)(F)CC6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.484331505,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-468565e0-5,EDJ-MED-468565e0,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.489819252,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-ede5c6cb-2,EDJ-MED-ede5c6cb,O=C1N(c2cncc3cc(NS(=O)(=O)C4CC4)ccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.098524286,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-eaf50f21-1,LUO-POS-eaf50f21,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=C(N)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.343187166,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-eaf50f21-2,LUO-POS-eaf50f21,CNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.440802051,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-eaf50f21-3,LUO-POS-eaf50f21,CC(=O)NC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.419366552,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-eaf50f21-4,LUO-POS-eaf50f21,CN(C)C1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.435465766,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-eaf50f21-5,LUO-POS-eaf50f21,CCNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.438193295,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-b5068a05-1,LUO-POS-b5068a05,CN(C)NC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.553906707,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-b5068a05-2,LUO-POS-b5068a05,N#CNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.56094786,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-ed2cfb03-1,LUO-POS-ed2cfb03,CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.863912766,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-ed2cfb03-2,LUO-POS-ed2cfb03,CNS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.86372051,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-d1147590-1,LUO-POS-d1147590,CN1CCC(Oc2ccc3cncc(N4CCC5(CN(S(=O)(=O)CC6(C#N)CC6)Cc6ccc(Cl)cc65)C4=O)c3c2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.363084554,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-9931618f-2,LUO-POS-9931618f,CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,TRUE,TRUE,FALSE,.,,,,,,,,,Ugi,FALSE,FALSE,3.723414376,0.4005259,3,,09/12/2021,21/12/2021,05/01/2022,9,9,FALSE,1878,2,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-8c3e556a-1,LUO-POS-8c3e556a,CNC(=O)CN1C[C@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.814412448,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-8c3e556a-2,LUO-POS-8c3e556a,CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.814412448,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-8484f2d3-1,LUO-POS-8484f2d3,CN(C)CCOc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,,FALSE,FALSE,4.284992229,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,4,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-8484f2d3-2,LUO-POS-8484f2d3,CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,.,,,,,,,,,,FALSE,FALSE,4.284992229,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,4,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-b4dec3be-1,LUO-POS-b4dec3be,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccc(F)cc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.812680987,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-b4dec3be-2,LUO-POS-b4dec3be,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccc(F)cc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.812680987,,,,09/12/2021,21/12/2021,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-32ea7ca7-1,EDJ-MED-32ea7ca7,CS(=O)(=O)c1cc(Cl)c2c(N)cncc2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.575305184,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-1,PET-UNK-94036022,C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.554238905,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-2,PET-UNK-94036022,C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.192823701,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-3,PET-UNK-94036022,O=C1N(c2cncc3ccccc23)CC[C@]12CN(S(=O)(=O)CC1(Cl)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.099142042,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-4,PET-UNK-94036022,C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.222240327,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-5,PET-UNK-94036022,O=C1C[C@]2(CN(S(=O)(=O)CC3(Cl)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.129541084,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-6,PET-UNK-94036022,C=C1C(=O)[C@]2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.390867911,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-7,PET-UNK-94036022,C=C1C(=O)[C@]2(CN(CC(=O)NC)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.021698304,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-8,PET-UNK-94036022,C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.554238905,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-9,PET-UNK-94036022,C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.192823701,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-10,PET-UNK-94036022,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(Cl)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.099142042,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-11,PET-UNK-94036022,C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.222240327,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-12,PET-UNK-94036022,O=C1CC2(CN(S(=O)(=O)CC3(Cl)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.129541084,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-13,PET-UNK-94036022,C=C1C(=O)C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.390867911,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-94036022-14,PET-UNK-94036022,C=C1C(=O)C2(CN(CC(=O)NC)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-7] Binding modes predicted for Designs 1-5 [8-9] Non-covalent binding modes predicted for Designs 6-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.021698304,,,,09/12/2021,,,-1,9,FALSE,1878,14,361,48,48,MANUAL_POSSIBLY,19.34778309,16.79228576,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6b98e24c-1,JOH-UNI-6b98e24c,CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.035900198,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6b98e24c-2,JOH-UNI-6b98e24c,CNC(=O)C(C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.493232682,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-UNI-6b98e24c-3,JOH-UNI-6b98e24c,CNC(=O)CN1C[C@@H](C(=O)Nc2c(C(F)F)ncc3ccccc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.341936424,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-1f2dff76-1,JOH-MSK-1f2dff76,CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.748200513,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-1f2dff76-2,JOH-MSK-1f2dff76,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.748200513,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-1f2dff76-3,JOH-MSK-1f2dff76,O=C1C[C@@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702011394,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-1f2dff76-4,JOH-MSK-1f2dff76,O=C1C[C@]2(CNCc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.702011394,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-51c67e7d-1,JOH-MSK-51c67e7d,CN1Cc2ccc(Cl)cc2[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.670286187,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-51c67e7d-2,JOH-MSK-51c67e7d,CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.670286187,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-51049f1a-1,MIC-UNK-51049f1a,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C(F)F)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.419009835,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-51049f1a-2,MIC-UNK-51049f1a,CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Br)c23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.271553724,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-51049f1a-3,MIC-UNK-51049f1a,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(C(F)F)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.376123275,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-51049f1a-4,MIC-UNK-51049f1a,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Br)c23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.226439366,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-51049f1a-5,MIC-UNK-51049f1a,O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)F)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.404976695,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIC-UNK-51049f1a-6,MIC-UNK-51049f1a,O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Br)c12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.20414094,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-1,PET-UNK-df7eb4e6,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4sccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.940765506,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-2,PET-UNK-df7eb4e6,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4sccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.970894461,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-3,PET-UNK-df7eb4e6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5sccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.328895888,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-4,PET-UNK-df7eb4e6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CC(=O)N(c4cncc5sccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.354606076,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-5,PET-UNK-df7eb4e6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4sccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.940765506,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-6,PET-UNK-df7eb4e6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4sccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.970894461,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-7,PET-UNK-df7eb4e6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5sccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.328895888,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-df7eb4e6-8,PET-UNK-df7eb4e6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CC(=O)N(c4cncc5sccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-6] Binding modes predicted for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.354606076,,,,09/12/2021,,,-1,9,FALSE,1878,8,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-1,VLA-UNK-61877630,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1C(F)(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,Ugi,FALSE,FALSE,3.563498247,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-2,VLA-UNK-61877630,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1C(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,Ugi,FALSE,FALSE,3.583807599,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-3,VLA-UNK-61877630,CNC(=O)CN1C(=O)c2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,Ugi,FALSE,FALSE,4.275292841,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-4,VLA-UNK-61877630,CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,Ugi,FALSE,FALSE,3.891334532,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-5,VLA-UNK-61877630,CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,Ugi,FALSE,FALSE,3.858048676,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-6,VLA-UNK-61877630,CNC(=O)CN1C(=O)c2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1C(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,Ugi,FALSE,FALSE,4.296396328,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-7,VLA-UNK-61877630,N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.275944211,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-8,VLA-UNK-61877630,N#CC1(CS(=O)(=O)N2Cc3cc(F)c(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.236016564,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-9,VLA-UNK-61877630,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2C(F)(F)F)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,,FALSE,FALSE,4.666134994,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-61877630-10,VLA-UNK-61877630,O=C1N(c2cncc3ccccc23)CC[C@@]12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,The last one is an enantiomer of EDJ-MED-5cd3920d-6,,,,,,,,,,FALSE,FALSE,4.177584715,,,,09/12/2021,,,-1,9,FALSE,1878,10,54,8,8,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f2612802-1,VLA-UNK-f2612802,CNC(=O)CN1C(C(F)(F)F)[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Same ideas as here: https://covid. postera. ai/covid/submissions/61877630-799e-4e90-81f3-1e73d5804214,,,,,,,,,,FALSE,FALSE,4.50793578,,,,09/12/2021,,,-1,9,FALSE,1878,3,102,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f2612802-2,VLA-UNK-f2612802,CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Same ideas as here: https://covid. postera. ai/covid/submissions/61877630-799e-4e90-81f3-1e73d5804214,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.136248125,,,,09/12/2021,,,-1,9,FALSE,1878,3,102,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-f2612802-3,VLA-UNK-f2612802,CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2S1(=O)=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Same ideas as here: https://covid. postera. ai/covid/submissions/61877630-799e-4e90-81f3-1e73d5804214,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.157407963,,,,09/12/2021,,,-1,9,FALSE,1878,3,102,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e48723dc-1,MAT-POS-e48723dc,CNC(=O)C1(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.015368484,0.3651491,3,,09/12/2021,30/12/2021,18/01/2022,9,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e48723dc-2,MAT-POS-e48723dc,CNC(=O)C1(N2C[C@@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C=6C=C(Cl)C=CC6C2=O,anonymous,FALSE,TRUE,TRUE,FALSE,TRUE,,,,,P3038,P3038,,Spirocycle,,Ugi,FALSE,FALSE,4.015368484,0.3662148,3,,09/12/2021,30/12/2021,18/01/2022,9,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-77d5678a-1,PET-UNK-77d5678a,O=C1C[C@]2(CN(Cc3nncs3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.999334206,,,,09/12/2021,,,-1,9,FALSE,1878,9,303,40,40,MANUAL_POSSIBLY,16.20062857,16.14512857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-77d5678a-2,PET-UNK-77d5678a,O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,. Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3. 233,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.009762587,,,,09/12/2021,,,-1,9,FALSE,1878,9,625,250,250,MANUAL_POSSIBLY,87.37066667,30.40941667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-77d5678a-3,PET-UNK-77d5678a,COC(=O)CN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,. Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3. 233,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.736346939,,,,09/12/2021,,,-1,9,FALSE,1878,9,625,250,250,MANUAL_POSSIBLY,87.37066667,30.40941667,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-77d5678a-4,PET-UNK-77d5678a,O=C1CC2(CN(Cc3nncs3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.999334206,,,,09/12/2021,,,-1,9,FALSE,1878,9,303,40,40,MANUAL_POSSIBLY,16.20062857,16.14512857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-77d5678a-5,PET-UNK-77d5678a,O=C1c2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nnco1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.009762587,,,,09/12/2021,,,-1,9,FALSE,1878,9,303,40,40,MANUAL_POSSIBLY,16.20062857,16.14512857,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-77d5678a-6,PET-UNK-77d5678a,COC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,. Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-5] Binding modes predicted for Designs 1-3.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.736346939,,,,09/12/2021,,,-1,9,FALSE,1878,9,619,247,247,MANUAL_POSSIBLY,86.61033613,30.30247647,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6af7266d-1,PET-UNK-6af7266d,O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.97571786,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6af7266d-2,PET-UNK-6af7266d,O=C1c2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nncs1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.007783153,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6af7266d-3,PET-UNK-6af7266d,O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.97571786,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-6af7266d-4,PET-UNK-6af7266d,O=C1c2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)CN1Cc1nncs1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.007783153,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-949975c8-1,JOH-MSK-949975c8,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Adding for easy ingestion into free energy calculations pipeline,,,,,,,,,,FALSE,FALSE,4.783458444,,,,09/12/2021,,,-1,9,FALSE,1878,1,66,9,9,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-ccc6e4c0-1,JOH-MSK-ccc6e4c0,N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Submitting these designs to make them easier to ingest into the next Folding@home sprint,,,,,,,,,,FALSE,FALSE,4.28661175,,,,09/12/2021,,,-1,9,FALSE,1878,1,90,15,15,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-b735e33c-1,JOH-MSK-b735e33c,O=C1CCC(CN2C(=O)N(c3cncc4ccccc34)C(=O)[C@@]23CCOc2cc(Cl)c(Cl)cc23)CN1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Submitted to facilitate inclusion of this design in free energy calculations,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.348744576,,,,09/12/2021,,,-1,9,FALSE,1878,1,78,11,11,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-cef8a2bc-1,JOH-MSK-cef8a2bc,N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Submitted to facilitate free energy calculations,,,,,,,,,,FALSE,FALSE,4.861474869,,,,09/12/2021,,,-1,9,FALSE,1878,1,50,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-5857a86a-1,LUO-POS-5857a86a,CN1C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N(c2cncc3ccccc23)S1(=O)=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.486509581,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-5857a86a-2,LUO-POS-5857a86a,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NS(=O)(=O)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.463562907,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-5857a86a-3,LUO-POS-5857a86a,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)S(=O)(=O)N3C)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.395050636,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-5857a86a-4,LUO-POS-5857a86a,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(C2)NS(=O)(=O)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.38476526,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-566864e2-1,MAT-POS-566864e2,O=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.736377344,,,,09/12/2021,04/01/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-566864e2-2,MAT-POS-566864e2,O=C(CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.736377344,,,,09/12/2021,04/01/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-566864e2-3,MAT-POS-566864e2,CNC(=O)C1(N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.051167646,,,,09/12/2021,04/01/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-566864e2-4,MAT-POS-566864e2,CNC(=O)C1(N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.051167646,,,,09/12/2021,04/01/2022,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-3,LUO-POS-e1dab717,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(Cl)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.134341561,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-4,LUO-POS-e1dab717,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(Cl)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.099072481,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-5,LUO-POS-e1dab717,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.110788736,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-6,LUO-POS-e1dab717,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OC)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.078809253,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-7,LUO-POS-e1dab717,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.213878519,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-8,LUO-POS-e1dab717,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.189401617,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-9,LUO-POS-e1dab717,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.207707493,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-11,LUO-POS-e1dab717,CCNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.964993003,0.3719417,3,,09/12/2021,05/02/2022,20/01/2022,9,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-12,LUO-POS-e1dab717,O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O)NCC1CC1,,anonymous,FALSE,TRUE,TRUE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.998503523,0.39580283,3,,09/12/2021,05/02/2022,20/01/2022,9,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-13,LUO-POS-e1dab717,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.037248456,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-15,LUO-POS-e1dab717,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)CC2(CC2)N(c2cncc4ccccc24)C3=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.654179149,,,,09/12/2021,,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-16,LUO-POS-e1dab717,CC1(C)CC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.335897336,,,,09/12/2021,,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-17,LUO-POS-e1dab717,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)CC1(CC1)N(c1cncc3ccccc13)C2=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.284364544,,,,09/12/2021,,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-18,LUO-POS-e1dab717,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)CC(C)(C)N(c1cncc3ccccc13)C2=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.955470512,,,,09/12/2021,,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-e1dab717-19,LUO-POS-e1dab717,O=C(O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.685749942,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,15,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-f7b1afe6-1,LUO-POS-f7b1afe6,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC32CC2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.642106368,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, LUO-POS-f7b1afe6-3,LUO-POS-f7b1afe6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC21CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.25196749,,,,09/12/2021,05/02/2022,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-626a1084-1,PET-UNK-626a1084,N#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.828263342,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-626a1084-2,PET-UNK-626a1084,C#CCN1C[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.861461069,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-626a1084-3,PET-UNK-626a1084,N#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.828263342,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-626a1084-4,PET-UNK-626a1084,C#CCN1CC2(CC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-4] Binding modes predicted for Designs 1-2,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.861461069,,,,09/12/2021,,,-1,9,FALSE,1878,4,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-e334495f-1,VLA-UNK-e334495f,N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.275944211,,,,09/12/2021,,,-1,9,FALSE,1878,4,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-e334495f-2,VLA-UNK-e334495f,N#CC1(CS(=O)(=O)N2Cc3cc(F)c(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.236016564,,,,09/12/2021,,,-1,9,FALSE,1878,4,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-e334495f-3,VLA-UNK-e334495f,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2C(F)(F)F)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,,FALSE,FALSE,4.666134994,,,,09/12/2021,,,-1,9,FALSE,1878,4,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-e334495f-4,VLA-UNK-e334495f,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2C(F)F)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,,FALSE,FALSE,4.688199527,,,,09/12/2021,,,-1,9,FALSE,1878,4,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e615992-1,VLA-UNK-8e615992,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,Ugi,FALSE,FALSE,3.891334532,,,,09/12/2021,,,-1,9,FALSE,1878,5,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e615992-2,VLA-UNK-8e615992,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,Ugi,FALSE,FALSE,3.858048676,,,,09/12/2021,,,-1,9,FALSE,1878,5,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e615992-3,VLA-UNK-8e615992,CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(F)cc(F)c2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,Ugi,FALSE,FALSE,3.884042224,,,,09/12/2021,,,-1,9,FALSE,1878,5,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e615992-4,VLA-UNK-8e615992,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,Ugi,FALSE,FALSE,4.275292841,,,,09/12/2021,,,-1,9,FALSE,1878,5,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-8e615992-5,VLA-UNK-8e615992,CNC(=O)CN1C(=O)c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Resubmitting racemic parts of submission: VLA-UNK-61877630 for better visibility on key designs,,,,,,,,,Ugi,FALSE,FALSE,4.296396328,,,,09/12/2021,,,-1,9,FALSE,1878,5,97,12,12,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5d8210f0-1,VLA-UNK-5d8210f0,CNC(=O)CN1Cc2c(F)cc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.887415222,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5d8210f0-2,VLA-UNK-5d8210f0,CNC(=O)CN1Cc2cc(F)c(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.843413362,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5d8210f0-3,VLA-UNK-5d8210f0,CNC(=O)CN1Cc2c(F)cc(F)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.879962643,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5d8210f0-4,VLA-UNK-5d8210f0,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.285308102,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-5d8210f0-5,VLA-UNK-5d8210f0,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.308594843,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-1,EDJ-MED-4138fde9,CNCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.297087289,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-2,EDJ-MED-4138fde9,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.422711559,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-3,EDJ-MED-4138fde9,CNCCOc1ccc2cncc(N3CCC4(CN(C5(C(=O)NC)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.228315186,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-4,EDJ-MED-4138fde9,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)C2)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.352550729,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-5,EDJ-MED-4138fde9,CNCCOc1ccc2cncc(N3CCC4(CN(C5(C(=O)NC)CC5)C(=O)c5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.201761876,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-6,EDJ-MED-4138fde9,CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.331741533,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-7,EDJ-MED-4138fde9,CN1CC(C#N)(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.232878086,,,,09/12/2021,,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-8,EDJ-MED-4138fde9,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1COC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.980980256,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4138fde9-9,EDJ-MED-4138fde9,O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1CC(O)C1)Cc1ccc(Cl)cc12,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.98584468,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,9,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-1,PET-UNK-c6bcc80b,CS(=O)(=O)Nc1cc2cncc(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,,FALSE,FALSE,3.792051096,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-2,PET-UNK-c6bcc80b,CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.356328791,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-3,PET-UNK-c6bcc80b,CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,Ugi,FALSE,FALSE,3.401338502,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-4,PET-UNK-c6bcc80b,CS(=O)(=O)Nc1cc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,,FALSE,FALSE,4.407081444,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-5,PET-UNK-c6bcc80b,CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.042373662,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-6,PET-UNK-c6bcc80b,CNC(=O)CN1C[C@]2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,,FALSE,FALSE,4.054882768,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-7,PET-UNK-c6bcc80b,CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,2.374928423,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-8,PET-UNK-c6bcc80b,CS(=O)(=O)Nc1cc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,,FALSE,FALSE,3.792051096,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-9,PET-UNK-c6bcc80b,CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.356328791,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-10,PET-UNK-c6bcc80b,CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,Ugi,FALSE,FALSE,3.401338502,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-11,PET-UNK-c6bcc80b,CS(=O)(=O)Nc1cc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2cc1F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,,FALSE,FALSE,4.407081444,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-12,PET-UNK-c6bcc80b,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.042373662,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-c6bcc80b-13,PET-UNK-c6bcc80b,CNC(=O)CN1CC2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P1788 A chain) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P1788 A chain protein structure [2] P1788 A chain crystallographic ligand (MAT-POS-dc2604c4-1) [3-9] Binding modes predicted for Designs 1-7,,,,,,,,,,FALSE,FALSE,4.054882768,,,,09/12/2021,,,-1,9,FALSE,1878,13,302,40,40,MANUAL_POSSIBLY,16.36168101,16.11775049,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ddfe83c6-1,MAT-POS-ddfe83c6,CNC(=O)CN1CC2(CCN(c3cncc4ccc(OC)cc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.797933388,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ddfe83c6-2,MAT-POS-ddfe83c6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)S(=O)(=O)N2C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.128288773,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ddfe83c6-3,MAT-POS-ddfe83c6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)NS(=O)(=O)N(c1cncc3ccccc13)C2=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.102209966,,,,09/12/2021,,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ddfe83c6-4,MAT-POS-ddfe83c6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)NC(=O)N(c1cncc3ccccc13)C2=O,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.807296202,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ddfe83c6-5,MAT-POS-ddfe83c6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)C(=O)N2C,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.898117659,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-ddfe83c6-6,MAT-POS-ddfe83c6,CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(Cl)cc34)C2=O)C1,,anonymous,FALSE,TRUE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.803764672,,,,09/12/2021,11/01/2022,,-1,9,FALSE,1878,6,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOQ-UNK-fb1418e3-1,VOQ-UNK-fb1418e3,[c]1[c][c][c][c][c]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,My stuff is hard to make,,,,,,,,,,FALSE,FALSE,7.876151731,,,,09/12/2021,,,-1,9,FALSE,1878,2,26,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VOQ-UNK-fb1418e3-2,VOQ-UNK-fb1418e3,O=C=C=C=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,My stuff is hard to make,,,,,,,,,,FALSE,FALSE,5.277424832,,,,09/12/2021,,,-1,9,FALSE,1878,2,26,6,6,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-accc2c4d-1,EDJ-MED-accc2c4d,N#CCCS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.929592523,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-accc2c4d-2,EDJ-MED-accc2c4d,N#C[C@]1C[C@]1S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.276778352,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-accc2c4d-3,EDJ-MED-accc2c4d,N#CCS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.917338129,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-accc2c4d-4,EDJ-MED-accc2c4d,N#CC1(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.156206946,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YES-UNK-ce40b8c9-1,YES-UNK-ce40b8c9,[H],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.098408397,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, YES-UNK-ce40b8c9-2,YES-UNK-ce40b8c9,F[U]C[K],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.359015354,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, BUG-UNK-6d12595f-1,BUG-UNK-6d12595f,CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)OCSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)C(C)CC1C(=O)O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,10,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-1,THE-UNK-833274f3,CCCCC1C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.367376594,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-2,THE-UNK-833274f3,CCCCC1C(CCCC)C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.302994759,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-3,THE-UNK-833274f3,CCCCC1C(CCCC)C(CCCC)C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.292215434,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-4,THE-UNK-833274f3,CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.316815614,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-5,THE-UNK-833274f3,CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.366843635,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-6,THE-UNK-833274f3,CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.436222683,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-7,THE-UNK-833274f3,CCCCC1C(CCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.385361869,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, THE-UNK-833274f3-8,THE-UNK-833274f3,CCCCC1C(CCC)C(CCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.61252681,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AXE-UNK-07f5a69f-1,AXE-UNK-07f5a69f,BOSS,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,5.90339997,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AXE-UNK-07f5a69f-2,AXE-UNK-07f5a69f,B[U][Y],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.48189687,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AXE-UNK-07f5a69f-3,AXE-UNK-07f5a69f,BO[Y],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.872680116,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, AXE-UNK-07f5a69f-4,AXE-UNK-07f5a69f,B[U]S,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.569372423,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-1,FUN-UNK-4860b43a,C,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.328415385,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-2,FUN-UNK-4860b43a,B,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,8.47957308,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-3,FUN-UNK-4860b43a,F,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.635276923,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-4,FUN-UNK-4860b43a,I,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.084584615,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-5,FUN-UNK-4860b43a,[K],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.098408397,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-6,FUN-UNK-4860b43a,N,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.667815385,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-7,FUN-UNK-4860b43a,O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,.,,,,,,,,,,FALSE,FALSE,5.868476923,,,,09/12/2021,,,-1,9,FALSE,1878,16,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-8,FUN-UNK-4860b43a,P,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.438118456,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-9,FUN-UNK-4860b43a,Cl,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.251046154,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-10,FUN-UNK-4860b43a,Br,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,6.963984615,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-11,FUN-UNK-4860b43a,[H],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.098408397,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-12,FUN-UNK-4860b43a,[U],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.745184615,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-13,FUN-UNK-4860b43a,[V],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.989015385,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-14,FUN-UNK-4860b43a,[W],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.989015385,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, FUN-UNK-4860b43a-15,FUN-UNK-4860b43a,[Y],,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,7.989015385,,,,09/12/2021,,,-1,9,FALSE,1878,16,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, CAN-UNK-685b6099-1,CAN-UNK-685b6099,C1NPP(C2CNSP[SH]2N[SH]2CPSSC2)C(C2NCCP[SH]2[SH]2NNSPP2C2SNPC[SH]2[SH]2NPSCP2C2NPPS[SH]2P2PPSSP2P2NSNN[SH]2[SH]2SPPNC2C2NCCN[SH]2N2CSNPC2CCC2PPSC[SH]2C2NSPNN2[SH]2PPPSP2)N1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,9.532941349,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-3707c4bc-1,EDJ-MED-3707c4bc,CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.834264557,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-3707c4bc-2,EDJ-MED-3707c4bc,CC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.897852335,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-1,PET-UNK-7b413b46,O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.10365082,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-2,PET-UNK-7b413b46,O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.116544796,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-3,PET-UNK-7b413b46,N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396069791,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-4,PET-UNK-7b413b46,N#CN1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.407692769,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-5,PET-UNK-7b413b46,O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.10365082,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-6,PET-UNK-7b413b46,O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.116544796,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-7,PET-UNK-7b413b46,N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.396069791,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, PET-UNK-7b413b46-8,PET-UNK-7b413b46,N#CN1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Protein-ligand complexes (P0019 A chain from which catalytic cysteine thiol had been deleted) were energy-minimized using Szybki (MMFF94S). The PDB file associated with this submission contains the following: [1] P0019 A chain protein structure [2] P0019 A chain ligand (PET-UNK-c9c1e0d8-3) [3-6] Predicted non-covalent binding modes for Designs 1-4,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.407692769,,,,09/12/2021,,,-1,9,FALSE,1878,8,351,48,48,MANUAL_POSSIBLY,18.8397479,16.01060361,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0d144977-1,EDJ-MED-0d144977,Cc1nc(CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)c[nH]1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.087012823,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0d144977-2,EDJ-MED-0d144977,Cn1cncc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.880846418,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0d144977-4,EDJ-MED-0d144977,Cn1ncnc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.87947028,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-0d144977-5,EDJ-MED-0d144977,Cn1ccnc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.822137313,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4cb9dd84-1,EDJ-MED-4cb9dd84,O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.751503897,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4cb9dd84-2,EDJ-MED-4cb9dd84,O=C(CN1CC2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.839170944,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-4cb9dd84-3,EDJ-MED-4cb9dd84,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(Cl)cc34)C2=O)C1)NCC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.824622666,,,,09/12/2021,,,-1,9,FALSE,1878,3,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6b23330e-1,EDJ-MED-6b23330e,CC(C)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.723648773,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6b23330e-2,EDJ-MED-6b23330e,CC(C)(C)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.81835517,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6b23330e-3,EDJ-MED-6b23330e,CC(C)(C#N)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.018642889,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6b23330e-4,EDJ-MED-6b23330e,CC(C)(O)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.860076848,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6b23330e-5,EDJ-MED-6b23330e,CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,.,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.894840666,,,,09/12/2021,,,-1,9,FALSE,1878,8,19,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6b23330e-6,EDJ-MED-6b23330e,CC(C)(F)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.92165447,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-6b23330e-7,EDJ-MED-6b23330e,CC(C)(N)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.895117407,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-4bb3d434-1,JOH-MSK-4bb3d434,COC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.699197301,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-4bb3d434-3,JOH-MSK-4bb3d434,COC(=O)CN1CC2(NC(=O)N(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.838332051,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-4bb3d434-4,JOH-MSK-4bb3d434,COC(=O)CN1CC2(CN(c3cncc4ccccc34)C(=O)N2)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.854969575,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, JOH-MSK-4bb3d434-5,JOH-MSK-4bb3d434,COC(=O)CN1CC2(CC(=O)N(c3cncc4ccccc34)C2)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.776288425,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-2,ALP-POS-c3a90b22,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.053255751,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-4,ALP-POS-c3a90b22,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.175487314,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-5,ALP-POS-c3a90b22,CNC(=O)CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.73464015,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-6,ALP-POS-c3a90b22,CNC(=O)CCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.719250326,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-7,ALP-POS-c3a90b22,N#CC1(CS(=O)(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.276896735,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-8,ALP-POS-c3a90b22,N#CC1(CS(=O)(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.266678678,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-9,ALP-POS-c3a90b22,CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCOCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.138362738,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-10,ALP-POS-c3a90b22,CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.167596831,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-11,ALP-POS-c3a90b22,O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.767570421,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c3a90b22-12,ALP-POS-c3a90b22,O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.890237934,,,,09/12/2021,,,-1,9,FALSE,1878,10,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-60569a44-1,MIK-ENA-60569a44,COc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.179736814,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MIK-ENA-bb7b6957-1,MIK-ENA-bb7b6957,COc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.179736814,,,,09/12/2021,,,-1,9,FALSE,1878,1,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40e596c8-1,EDJ-MED-40e596c8,CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.957600006,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40e596c8-2,EDJ-MED-40e596c8,O=C1N(c2cncc3ccccc23)CCC12CN(CS(=O)(=O)NCC1CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.000529743,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40e596c8-3,EDJ-MED-40e596c8,O=C(NCCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.693982682,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40e596c8-4,EDJ-MED-40e596c8,O=C(NCCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)C1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.720502358,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-40e596c8-5,EDJ-MED-40e596c8,O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1CS(=O)(=O)NCC1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.994075468,,,,09/12/2021,,,-1,9,FALSE,1878,5,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-59d5ca70-1,EDJ-MED-59d5ca70,O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1C1(C(=O)NCC2CC2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,4.033541108,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, EDJ-MED-59d5ca70-2,EDJ-MED-59d5ca70,O=C1N(c2cncc3ccccc23)CCC12CN(C1(C(=O)NCC3CC3)CC1)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.061336067,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, VLA-UNK-3bd6fc51-1,VLA-UNK-3bd6fc51,O=C1N(c2cncc3ccccc23)CCC12CN(CC(F)(F)Cl)Cc1ccc(Cl)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,Building block available at Enamine for a single step nucleophilic substitution on secondary amine building block: https://www. enaminestore. com/catalog/EN300-26666824,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.951089741,,,,09/12/2021,,,-1,9,FALSE,1878,1,169,22,22,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-1,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(O)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.88404482,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-2,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(F)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.995096512,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-3,MAT-POS-e75f6e44,NCC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.967593897,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-5,MAT-POS-e75f6e44,NC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.948350512,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-6,MAT-POS-e75f6e44,CNC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.027673782,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-7,MAT-POS-e75f6e44,CN(C)C1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.979340669,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-8,MAT-POS-e75f6e44,C[C@H](NC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.064971486,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-9,MAT-POS-e75f6e44,C[C@@H](NC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.064971486,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-10,MAT-POS-e75f6e44,COC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.008433005,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-11,MAT-POS-e75f6e44,N#CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.035066015,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-12,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(CO)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.950507687,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-13,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.751431705,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-14,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1COC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.876528278,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-15,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(F)CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.987913811,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-16,MAT-POS-e75f6e44,CN1CC(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.872690959,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-17,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(O)CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.896744282,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-18,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC(F)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.963220608,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-19,MAT-POS-e75f6e44,CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.90861299,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-20,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CS(=O)(=O)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,3.97367957,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-e75f6e44-21,MAT-POS-e75f6e44,O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC(F)(F)C1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,3-aminopyridine-like,FALSE,FALSE,4.021517372,,,,09/12/2021,,,-1,9,FALSE,1878,20,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, ALP-POS-c59291d4-7,ALP-POS-c59291d4,COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,Ugi,FALSE,FALSE,3.723370377,,,,09/12/2021,,,-1,9,FALSE,1878,8,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1a788f51-1,MAT-POS-1a788f51,N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCO)cc45)C3=O)C2)CC1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.258133344,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1a788f51-2,MAT-POS-1a788f51,COCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.243740387,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1a788f51-3,MAT-POS-1a788f51,CC(C)NCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.316177586,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, MAT-POS-1a788f51-4,MAT-POS-1a788f51,CC(C)(C)NCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,4.364563841,,,,09/12/2021,,,-1,9,FALSE,1878,4,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-a1379f79-2,NIC-UNK-a1379f79,CO,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,2.701044842,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, NIC-UNK-a1379f79-3,NIC-UNK-a1379f79,CCl,,anonymous,FALSE,FALSE,FALSE,FALSE,FALSE,,,,,,,,,,,FALSE,FALSE,3.045398688,,,,09/12/2021,,,-1,9,FALSE,1878,2,3,0,0,MANUAL_POSSIBLY,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,